Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6276. 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 13-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\PEODUCT_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 -2.97684 -1.1315 -0.0198 C -1.65066 -1.55039 -0.01973 C -0.58784 -0.61741 0.01002 C -0.89313 0.7501 0.06971 C -2.23958 1.16623 0.02963 C -3.2758 0.23792 -0.01013 H 0.99104 -1.70148 0.97524 H -3.78219 -1.86421 -0.02961 H -1.42448 -2.61606 -0.0395 C 0.78364 -1.17833 -0.00007 C 0.13927 1.83636 0.25942 H -2.4721 2.23086 0.03938 H -4.31161 0.5706 -0.0302 H 0.00362 2.68368 -0.50445 H 0.1029 2.26482 1.30244 H 0.8713 -1.98036 -0.77619 O 1.4957 1.387 -0.04943 S 2.24261 0.00054 -0.38884 O 3.29747 -0.9713 0.52816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4145 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,10) 1.4818 estimate D2E/DX2 ! ! R8 R(4,5) 1.4099 estimate D2E/DX2 ! ! R9 R(4,11) 1.5106 estimate D2E/DX2 ! ! R10 R(5,6) 1.3918 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0881 estimate D2E/DX2 ! ! R13 R(7,10) 1.126 estimate D2E/DX2 ! ! R14 R(10,16) 1.1195 estimate D2E/DX2 ! ! R15 R(10,18) 1.9156 estimate D2E/DX2 ! ! R16 R(11,14) 1.1488 estimate D2E/DX2 ! ! R17 R(11,15) 1.1282 estimate D2E/DX2 ! ! R18 R(11,17) 1.4619 estimate D2E/DX2 ! ! R19 R(17,18) 1.611 estimate D2E/DX2 ! ! R20 R(18,19) 1.7024 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.844 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1732 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9827 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1854 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5073 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.307 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.716 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.4626 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.8115 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6362 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.9016 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.3613 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9961 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4636 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5378 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5396 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1067 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3533 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9043 estimate D2E/DX2 ! ! A20 A(3,10,16) 110.3883 estimate D2E/DX2 ! ! A21 A(3,10,18) 118.2527 estimate D2E/DX2 ! ! A22 A(7,10,16) 104.6672 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.749 estimate D2E/DX2 ! ! A24 A(16,10,18) 103.9194 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.4793 estimate D2E/DX2 ! ! A26 A(4,11,15) 111.5415 estimate D2E/DX2 ! ! A27 A(4,11,17) 112.7405 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.3176 estimate D2E/DX2 ! ! A29 A(14,11,17) 101.2909 estimate D2E/DX2 ! ! A30 A(15,11,17) 109.9972 estimate D2E/DX2 ! ! A31 A(11,17,18) 137.6653 estimate D2E/DX2 ! ! A32 A(10,18,17) 97.6867 estimate D2E/DX2 ! ! A33 A(10,18,19) 90.6473 estimate D2E/DX2 ! ! A34 A(17,18,19) 131.6904 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.95 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.261 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.1884 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.6006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4276 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.7788 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.7105 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.0831 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.3947 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.6905 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -178.3946 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.5201 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -3.2278 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 172.9832 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.9556 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.8335 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -69.0089 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 45.9433 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 165.354 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 109.8319 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -135.216 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -15.8053 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 2.8051 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -177.7729 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -173.6853 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 5.7366 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 131.5554 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -105.9296 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 18.41 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -52.1201 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 70.3949 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -165.2655 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4439 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.3491 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8654 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0724 estimate D2E/DX2 ! ! D37 D(3,10,18,17) 20.1264 estimate D2E/DX2 ! ! D38 D(3,10,18,19) 152.4024 estimate D2E/DX2 ! ! D39 D(7,10,18,17) -106.0702 estimate D2E/DX2 ! ! D40 D(7,10,18,19) 26.2058 estimate D2E/DX2 ! ! D41 D(16,10,18,17) 142.8538 estimate D2E/DX2 ! ! D42 D(16,10,18,19) -84.8702 estimate D2E/DX2 ! ! D43 D(4,11,17,18) -8.5426 estimate D2E/DX2 ! ! D44 D(14,11,17,18) -127.7878 estimate D2E/DX2 ! ! D45 D(15,11,17,18) 116.6409 estimate D2E/DX2 ! ! D46 D(11,17,18,10) -8.9642 estimate D2E/DX2 ! ! D47 D(11,17,18,19) -106.7503 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 -2.976838 -1.131495 -0.019795 2 6 0 -1.650664 -1.550386 -0.019730 3 6 0 -0.587842 -0.617414 0.010023 4 6 0 -0.893130 0.750096 0.069712 5 6 0 -2.239577 1.166229 0.029633 6 6 0 -3.275801 0.237915 -0.010125 7 1 0 0.991042 -1.701481 0.975235 8 1 0 -3.782192 -1.864209 -0.029606 9 1 0 -1.424475 -2.616059 -0.039501 10 6 0 0.783642 -1.178329 -0.000067 11 6 0 0.139272 1.836364 0.259424 12 1 0 -2.472102 2.230859 0.039376 13 1 0 -4.311614 0.570604 -0.030196 14 1 0 0.003618 2.683679 -0.504445 15 1 0 0.102896 2.264820 1.302439 16 1 0 0.871296 -1.980360 -0.776185 17 8 0 1.495698 1.386997 -0.049433 18 16 0 2.242614 0.000541 -0.388835 19 8 0 3.297469 -0.971295 0.528158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390758 0.000000 3 C 2.443864 1.414536 0.000000 4 C 2.808956 2.423649 1.402443 0.000000 5 C 2.413614 2.780153 2.431048 1.409855 0.000000 6 C 1.401698 2.416440 2.820836 2.438406 1.391800 7 H 4.130259 2.826906 2.144693 3.221848 4.422084 8 H 1.088835 2.154529 3.429277 3.897581 3.400989 9 H 2.148057 1.089592 2.167254 3.409583 3.869738 10 C 3.760823 2.462653 1.481788 2.556415 3.825923 11 C 4.312342 3.840817 2.571366 1.510570 2.482097 12 H 3.400542 3.869892 3.415253 2.164886 1.089771 13 H 2.163071 3.402846 3.908898 3.424651 2.156777 14 H 4.865548 4.571532 3.392892 2.207387 2.760402 15 H 4.771585 4.402147 3.233378 2.192276 2.883421 16 H 4.012584 2.667843 2.145886 3.359186 4.497543 17 O 5.132958 4.304497 2.891771 2.475144 3.742629 18 S 5.353539 4.207045 2.924455 3.256530 4.650159 19 O 6.300226 5.011941 3.935650 4.553513 5.956208 6 7 8 9 10 6 C 0.000000 7 H 4.789378 0.000000 8 H 2.162345 4.880568 0.000000 9 H 3.401976 2.775043 2.474713 0.000000 10 C 4.299410 1.126018 4.617158 2.635224 0.000000 11 C 3.780267 3.708672 5.399598 4.728502 3.093691 12 H 2.149467 5.322828 4.300079 4.959472 4.714232 13 H 1.088115 5.855888 2.491707 4.300056 5.387143 14 H 4.120765 4.732239 5.936423 5.508434 3.972146 15 H 4.152922 4.077672 5.823842 5.287404 3.743690 16 H 4.765082 1.777522 4.714427 2.493468 1.119507 17 O 4.908069 3.292919 6.198940 4.954994 2.662773 18 S 5.536486 2.514756 6.317011 4.518426 1.915587 19 O 6.705208 2.460214 7.157513 5.032320 2.577055 11 12 13 14 15 11 C 0.000000 12 H 2.650155 0.000000 13 H 4.636423 2.478929 0.000000 14 H 1.148843 2.574874 4.828170 0.000000 15 H 1.128175 2.868292 4.912655 1.857452 0.000000 16 H 4.021906 5.438549 5.824644 4.751838 4.788807 17 O 1.461922 4.057515 5.864447 2.028478 2.130265 18 S 2.866101 5.233185 6.588740 3.496527 3.544822 19 O 4.234309 6.616695 7.783788 5.027381 4.612727 16 17 18 19 16 H 0.000000 17 O 3.501020 0.000000 18 S 2.440189 1.611005 0.000000 19 O 2.933571 3.023497 1.702369 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 -2.976833 -1.131659 -0.016852 2 6 0 -1.650654 -1.550527 -0.014809 3 6 0 -0.587832 -0.617380 0.008807 4 6 0 -0.893112 0.750465 0.060303 5 6 0 -2.239582 1.166331 0.018272 6 6 0 -3.275811 0.237781 -0.015388 7 1 0 0.991483 -1.695535 0.979918 8 1 0 -3.782181 -1.864428 -0.021856 9 1 0 -1.424459 -2.616298 -0.028191 10 6 0 0.783656 -1.178331 0.001540 11 6 0 0.139357 1.837879 0.242955 12 1 0 -2.472117 2.230998 0.021636 13 1 0 -4.311637 0.570331 -0.037037 14 1 0 0.003362 2.680527 -0.525998 15 1 0 0.103424 2.272674 1.283359 16 1 0 0.870986 -1.985070 -0.769720 17 8 0 1.495655 1.386655 -0.063746 18 16 0 2.242444 -0.001833 -0.395025 19 8 0 3.297707 -0.968058 0.527411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2529068 0.6511643 0.5194453 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 335.3733849731 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) = -0.161835793958E-01 A.U. after 24 cycles NFock= 23 Conv=0.35D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.11744 -1.08882 -1.02567 -0.99448 -0.97417 Alpha occ. eigenvalues -- -0.90779 -0.86366 -0.81785 -0.79255 -0.70332 Alpha occ. eigenvalues -- -0.65740 -0.62434 -0.60175 -0.58727 -0.57321 Alpha occ. eigenvalues -- -0.54631 -0.54192 -0.52792 -0.50155 -0.49189 Alpha occ. eigenvalues -- -0.47906 -0.45757 -0.44619 -0.42277 -0.39003 Alpha occ. eigenvalues -- -0.37324 -0.36635 -0.35628 -0.33270 Alpha virt. eigenvalues -- -0.03935 -0.00558 -0.00299 0.01600 0.04040 Alpha virt. eigenvalues -- 0.08010 0.09669 0.11532 0.13170 0.15256 Alpha virt. eigenvalues -- 0.16143 0.16478 0.16881 0.17262 0.17378 Alpha virt. eigenvalues -- 0.17594 0.17723 0.18395 0.18866 0.19308 Alpha virt. eigenvalues -- 0.19389 0.20009 0.20196 0.21096 0.21355 Alpha virt. eigenvalues -- 0.21489 0.21818 0.21903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111660 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.906698 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139696 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160336 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 0.782724 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.530553 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.966986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853207 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 0.848598 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849120 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855159 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815518 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.599309 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.847464 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 6.718572 Mulliken charges: 1 1 C -0.111660 2 C -0.204500 3 C 0.093302 4 C -0.113911 5 C -0.139696 6 C -0.160336 7 H 0.217276 8 H 0.147716 9 H 0.156294 10 C -0.530553 11 C 0.033014 12 H 0.146793 13 H 0.151402 14 H 0.150880 15 H 0.144841 16 H 0.184482 17 O -0.599309 18 S 1.152536 19 O -0.718572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036056 2 C -0.048206 3 C 0.093302 4 C -0.113911 5 C 0.007097 6 C -0.008933 10 C -0.128795 11 C 0.328734 17 O -0.599309 18 S 1.152536 19 O -0.718572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1271 Y= 1.3783 Z= -2.1443 Tot= 5.7258 N-N= 3.353733849731D+02 E-N=-5.996985490367D+02 KE=-3.395358964681D+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 0.000486484 0.000078568 -0.000297274 2 6 0.000380279 0.000483059 -0.001390129 3 6 0.000525831 0.003113272 0.000073536 4 6 0.004081576 0.005943198 0.004633009 5 6 0.000836371 0.000084997 0.000291582 6 6 0.000878807 0.000637396 -0.000532944 7 1 0.003785843 0.006544893 -0.006210123 8 1 -0.000177300 -0.000175785 -0.000094362 9 1 0.000023085 -0.000219811 0.000024569 10 6 0.015678679 0.004629250 -0.012525554 11 6 0.007044837 -0.011058997 -0.010200368 12 1 -0.000149541 0.000065005 0.000337222 13 1 -0.000092025 0.000100935 0.000045185 14 1 0.004359465 -0.013409090 0.012178347 15 1 0.007001054 -0.008055588 -0.011065242 16 1 0.000407791 0.002908145 0.004919344 17 8 -0.002961511 0.025043370 0.003626296 18 16 0.035244280 -0.100456680 0.081515567 19 8 -0.077354008 0.083743864 -0.065328660 ------------------------------------------------------------------- Cartesian Forces: Max 0.100456680 RMS 0.025612783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130928417 RMS 0.014529640 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 --- 0.00699 0.01032 0.01415 0.01557 0.01673 Eigenvalues --- 0.02024 0.02046 0.02070 0.02126 0.02131 Eigenvalues --- 0.02162 0.03804 0.05366 0.06455 0.07189 Eigenvalues --- 0.07357 0.10684 0.10927 0.11863 0.12428 Eigenvalues --- 0.13376 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18880 0.21998 0.22457 0.23120 0.23696 Eigenvalues --- 0.24490 0.24772 0.28811 0.30749 0.30782 Eigenvalues --- 0.30961 0.31614 0.33595 0.34839 0.34860 Eigenvalues --- 0.34948 0.35031 0.35607 0.36088 0.40212 Eigenvalues --- 0.40736 0.43754 0.44892 0.45910 0.46838 Eigenvalues --- 0.48196 RFO step: Lambda=-5.75683596D-02 EMin= 6.99105442D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.03806491 RMS(Int)= 0.00543713 Iteration 2 RMS(Cart)= 0.00515599 RMS(Int)= 0.00046442 Iteration 3 RMS(Cart)= 0.00001672 RMS(Int)= 0.00046428 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 -0.00020 0.00000 -0.00014 -0.00013 2.62803 R2 2.64882 0.00053 0.00000 0.00088 0.00091 2.64974 R3 2.05760 0.00025 0.00000 0.00048 0.00048 2.05808 R4 2.67309 -0.00102 0.00000 -0.00151 -0.00153 2.67156 R5 2.05903 0.00022 0.00000 0.00042 0.00042 2.05945 R6 2.65023 -0.00409 0.00000 -0.00507 -0.00505 2.64519 R7 2.80017 -0.00398 0.00000 -0.00521 -0.00523 2.79495 R8 2.66424 -0.00125 0.00000 -0.00214 -0.00215 2.66210 R9 2.85456 -0.00898 0.00000 -0.01981 -0.01975 2.83481 R10 2.63012 -0.00064 0.00000 -0.00105 -0.00103 2.62909 R11 2.05937 0.00010 0.00000 0.00019 0.00019 2.05956 R12 2.05624 0.00012 0.00000 0.00022 0.00022 2.05646 R13 2.12787 -0.00772 0.00000 -0.01639 -0.01639 2.11148 R14 2.11556 -0.00546 0.00000 -0.01139 -0.01139 2.10417 R15 3.61994 -0.02988 0.00000 -0.09361 -0.09380 3.52614 R16 2.17100 -0.01850 0.00000 -0.04170 -0.04170 2.12930 R17 2.13194 -0.01352 0.00000 -0.02884 -0.02884 2.10310 R18 2.76263 -0.02776 0.00000 -0.05300 -0.05287 2.70976 R19 3.04436 -0.00694 0.00000 -0.01117 -0.01114 3.03322 R20 3.21701 -0.13093 0.00000 -0.24661 -0.24661 2.97040 A1 2.09167 -0.00028 0.00000 0.00011 0.00012 2.09179 A2 2.09742 0.00013 0.00000 -0.00010 -0.00010 2.09732 A3 2.09409 0.00015 0.00000 -0.00001 -0.00002 2.09408 A4 2.11509 -0.00125 0.00000 -0.00255 -0.00259 2.11249 A5 2.08580 0.00060 0.00000 0.00119 0.00121 2.08700 A6 2.08230 0.00065 0.00000 0.00136 0.00138 2.08368 A7 2.07199 0.00165 0.00000 0.00244 0.00249 2.07447 A8 2.03266 0.00355 0.00000 0.00655 0.00671 2.03937 A9 2.17837 -0.00522 0.00000 -0.00911 -0.00933 2.16904 A10 2.08805 0.00042 0.00000 0.00136 0.00136 2.08940 A11 2.16249 -0.00042 0.00000 -0.00077 -0.00097 2.16152 A12 2.03089 0.00005 0.00000 -0.00021 -0.00002 2.03086 A13 2.11178 -0.00056 0.00000 -0.00165 -0.00167 2.11011 A14 2.08503 0.00040 0.00000 0.00127 0.00128 2.08632 A15 2.08633 0.00016 0.00000 0.00041 0.00042 2.08675 A16 2.08636 0.00006 0.00000 0.00055 0.00056 2.08692 A17 2.09626 0.00004 0.00000 -0.00002 -0.00003 2.09623 A18 2.10056 -0.00010 0.00000 -0.00053 -0.00053 2.10003 A19 1.91819 0.00244 0.00000 0.00846 0.00830 1.92649 A20 1.92664 0.00452 0.00000 0.01922 0.01927 1.94591 A21 2.06390 -0.00385 0.00000 -0.01119 -0.01175 2.05215 A22 1.82679 -0.00033 0.00000 0.00170 0.00156 1.82835 A23 1.89803 -0.00400 0.00000 -0.02428 -0.02430 1.87373 A24 1.81374 0.00151 0.00000 0.00741 0.00771 1.82144 A25 1.94568 -0.00271 0.00000 -0.00083 -0.00046 1.94522 A26 1.94677 0.00211 0.00000 0.01096 0.01082 1.95758 A27 1.96769 0.01284 0.00000 0.03036 0.03031 1.99800 A28 1.90795 0.00179 0.00000 0.00681 0.00654 1.91449 A29 1.76786 -0.00570 0.00000 -0.01458 -0.01495 1.75291 A30 1.91981 -0.00931 0.00000 -0.03589 -0.03568 1.88413 A31 2.40271 -0.01973 0.00000 -0.05810 -0.05818 2.34453 A32 1.70495 0.01716 0.00000 0.05427 0.05481 1.75976 A33 1.58209 0.00406 0.00000 0.03467 0.03652 1.61861 A34 2.29843 -0.01061 0.00000 -0.04922 -0.05145 2.24698 D1 0.01658 -0.00045 0.00000 -0.00330 -0.00333 0.01325 D2 -3.12870 -0.00074 0.00000 -0.00390 -0.00401 -3.13270 D3 -3.12743 -0.00002 0.00000 -0.00086 -0.00083 -3.12826 D4 0.01048 -0.00032 0.00000 -0.00146 -0.00151 0.00898 D5 -0.02492 0.00037 0.00000 0.00211 0.00216 -0.02275 D6 3.12028 0.00030 0.00000 0.00204 0.00208 3.12236 D7 3.11909 -0.00005 0.00000 -0.00033 -0.00033 3.11875 D8 -0.01890 -0.00012 0.00000 -0.00040 -0.00042 -0.01932 D9 0.02434 -0.00011 0.00000 -0.00006 -0.00013 0.02421 D10 -3.13619 -0.00148 0.00000 -0.00619 -0.00642 3.14058 D11 -3.11357 0.00018 0.00000 0.00054 0.00054 -3.11304 D12 0.00908 -0.00119 0.00000 -0.00559 -0.00574 0.00333 D13 -0.05633 0.00073 0.00000 0.00448 0.00464 -0.05169 D14 3.01913 0.00162 0.00000 0.01172 0.01184 3.03097 D15 3.10591 0.00212 0.00000 0.01097 0.01122 3.11714 D16 -0.10181 0.00300 0.00000 0.01820 0.01842 -0.08339 D17 -1.20443 -0.00386 0.00000 -0.02755 -0.02758 -1.23201 D18 0.80186 -0.00026 0.00000 -0.00960 -0.00936 0.79250 D19 2.88597 0.00272 0.00000 0.00811 0.00835 2.89432 D20 1.91693 -0.00523 0.00000 -0.03394 -0.03408 1.88285 D21 -2.35996 -0.00163 0.00000 -0.01600 -0.01586 -2.37582 D22 -0.27585 0.00134 0.00000 0.00172 0.00185 -0.27401 D23 0.04896 -0.00089 0.00000 -0.00584 -0.00598 0.04298 D24 -3.10272 -0.00022 0.00000 -0.00158 -0.00164 -3.10436 D25 -3.03138 -0.00168 0.00000 -0.01252 -0.01261 -3.04399 D26 0.10012 -0.00102 0.00000 -0.00825 -0.00827 0.09186 D27 2.29607 -0.00002 0.00000 -0.00074 -0.00047 2.29561 D28 -1.84882 0.00186 0.00000 0.01534 0.01559 -1.83323 D29 0.32131 0.00096 0.00000 -0.00054 -0.00007 0.32125 D30 -0.90967 0.00085 0.00000 0.00633 0.00656 -0.90311 D31 1.22862 0.00273 0.00000 0.02241 0.02261 1.25124 D32 -2.88443 0.00183 0.00000 0.00653 0.00696 -2.87747 D33 -0.00775 0.00031 0.00000 0.00248 0.00250 -0.00525 D34 3.13023 0.00038 0.00000 0.00255 0.00259 3.13282 D35 -3.13924 -0.00035 0.00000 -0.00180 -0.00185 -3.14109 D36 -0.00126 -0.00028 0.00000 -0.00173 -0.00176 -0.00302 D37 0.35127 -0.00153 0.00000 -0.01614 -0.01689 0.33439 D38 2.65992 -0.00918 0.00000 -0.05210 -0.05104 2.60888 D39 -1.85127 0.00185 0.00000 0.00335 0.00240 -1.84888 D40 0.45738 -0.00580 0.00000 -0.03261 -0.03176 0.42562 D41 2.49327 0.00311 0.00000 0.00766 0.00680 2.50007 D42 -1.48126 -0.00454 0.00000 -0.02830 -0.02735 -1.50862 D43 -0.14910 -0.00591 0.00000 -0.03651 -0.03566 -0.18476 D44 -2.23032 -0.00529 0.00000 -0.04097 -0.04013 -2.27045 D45 2.03577 -0.00080 0.00000 -0.02723 -0.02709 2.00867 D46 -0.15645 0.00515 0.00000 0.03893 0.03823 -0.11823 D47 -1.86314 -0.01339 0.00000 -0.04544 -0.04343 -1.90658 Item Value Threshold Converged? Maximum Force 0.130928 0.000450 NO RMS Force 0.014530 0.000300 NO Maximum Displacement 0.266808 0.001800 NO RMS Displacement 0.040850 0.001200 NO Predicted change in Energy=-3.037557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977608 -1.128103 -0.026618 2 6 0 -1.654720 -1.557028 -0.030286 3 6 0 -0.587819 -0.630100 0.003650 4 6 0 -0.882225 0.736703 0.071005 5 6 0 -2.224141 1.164271 0.040372 6 6 0 -3.266418 0.243838 -0.004881 7 1 0 1.003930 -1.684674 0.973788 8 1 0 -3.788631 -1.854851 -0.040498 9 1 0 -1.435329 -2.624231 -0.055634 10 6 0 0.782002 -1.187828 -0.002099 11 6 0 0.153855 1.806729 0.249702 12 1 0 -2.448824 2.230589 0.057738 13 1 0 -4.299879 0.584397 -0.020037 14 1 0 0.017881 2.640634 -0.495775 15 1 0 0.153964 2.222785 1.281918 16 1 0 0.890963 -1.994223 -0.762162 17 8 0 1.492006 1.395916 -0.061391 18 16 0 2.189699 -0.017643 -0.363800 19 8 0 3.194606 -0.830106 0.531090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390691 0.000000 3 C 2.441313 1.413727 0.000000 4 C 2.806718 2.422440 1.399772 0.000000 5 C 2.413955 2.781133 2.428717 1.408720 0.000000 6 C 1.402179 2.416886 2.817575 2.435786 1.391253 7 H 4.142852 2.844798 2.141719 3.199322 4.405474 8 H 1.089088 2.154618 3.427412 3.895611 3.401362 9 H 2.148922 1.089815 2.167566 3.408495 3.870942 10 C 3.760164 2.464694 1.479021 2.545352 3.817207 11 C 4.300657 3.829387 2.559055 1.500117 2.472133 12 H 3.401108 3.870968 3.413181 2.164741 1.089871 13 H 2.163586 3.403333 3.905759 3.422258 2.156059 14 H 4.836987 4.542537 3.363629 2.180913 2.737474 15 H 4.769429 4.390923 3.212968 2.179090 2.883968 16 H 4.032001 2.684639 2.152696 3.361000 4.508217 17 O 5.133159 4.315406 2.904246 2.467602 3.724750 18 S 5.296024 4.154575 2.867879 3.192931 4.587184 19 O 6.204519 4.935536 3.824256 4.391710 5.794926 6 7 8 9 10 6 C 0.000000 7 H 4.786734 0.000000 8 H 2.162977 4.901670 0.000000 9 H 3.403129 2.809352 2.475925 0.000000 10 C 4.294110 1.117347 4.619207 2.642475 0.000000 11 C 3.769046 3.665627 5.388375 4.717218 3.070073 12 H 2.149316 5.299995 4.300645 4.960776 4.703976 13 H 1.088234 5.853782 2.492333 4.301420 5.382064 14 H 4.095391 4.673350 5.908146 5.479448 3.935063 15 H 4.155850 4.010688 5.824083 5.273372 3.698028 16 H 4.781863 1.766948 4.736963 2.511518 1.113481 17 O 4.896230 3.286312 6.201052 4.973017 2.680178 18 S 5.474158 2.444214 6.262610 4.475499 1.865951 19 O 6.571564 2.392766 7.081130 4.999942 2.496581 11 12 13 14 15 11 C 0.000000 12 H 2.643946 0.000000 13 H 4.626295 2.478386 0.000000 14 H 1.126776 2.561083 4.805984 0.000000 15 H 1.112911 2.876315 4.920987 1.831204 0.000000 16 H 4.001804 5.447518 5.843362 4.723890 4.743900 17 O 1.433943 4.030014 5.848607 1.977640 2.068465 18 S 2.801674 5.171860 6.526503 3.435208 3.445594 19 O 4.034631 6.437408 7.646690 4.815815 4.373715 16 17 18 19 16 H 0.000000 17 O 3.513598 0.000000 18 S 2.398390 1.605109 0.000000 19 O 2.886943 2.864447 1.571866 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 -2.980136 -1.086800 -0.013408 2 6 0 -1.664171 -1.536528 -0.014747 3 6 0 -0.582744 -0.626174 0.005160 4 6 0 -0.855450 0.745831 0.056106 5 6 0 -2.190549 1.194074 0.023208 6 6 0 -3.247281 0.289686 -0.008152 7 1 0 0.994633 -1.693530 0.984748 8 1 0 -3.802520 -1.800796 -0.016347 9 1 0 -1.461653 -2.607288 -0.027262 10 6 0 0.778118 -1.205444 0.003240 11 6 0 0.197771 1.801543 0.219045 12 1 0 -2.398391 2.263933 0.027764 13 1 0 -4.275293 0.646270 -0.025194 14 1 0 0.073073 2.628136 -0.536480 15 1 0 0.206990 2.230371 1.245979 16 1 0 0.872493 -2.022861 -0.746935 17 8 0 1.528517 1.365854 -0.089957 18 16 0 2.203139 -0.062180 -0.376278 19 8 0 3.197369 -0.879165 0.526389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3128292 0.6685818 0.5329789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8045543489 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005433 0.000007 0.006211 Ang= 0.95 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) = -0.517695584395E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9985 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 0.000106522 0.000043671 -0.000164800 2 6 -0.000340494 0.000007058 -0.001478773 3 6 -0.001498736 -0.001195155 0.000323042 4 6 -0.000080960 0.002561324 0.003704832 5 6 -0.000788496 0.000291534 -0.000162513 6 6 0.000193926 0.000107275 -0.000451307 7 1 0.000951326 0.001633106 -0.001490910 8 1 -0.000070306 0.000006876 -0.000145905 9 1 0.000056184 0.000093723 -0.000023094 10 6 0.004711983 0.003462865 -0.009111499 11 6 0.004082871 -0.004425618 -0.005127404 12 1 -0.000122980 0.000060289 0.000432890 13 1 -0.000035529 -0.000014465 0.000065131 14 1 -0.000219329 -0.003303187 0.005339755 15 1 0.002276826 -0.003509793 -0.002691135 16 1 -0.001497762 0.000197489 0.002636502 17 8 0.003075300 0.017599928 0.001363071 18 16 0.032199851 -0.063805851 0.045971551 19 8 -0.043000196 0.050188932 -0.038989433 ------------------------------------------------------------------- Cartesian Forces: Max 0.063805851 RMS 0.015513012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075629291 RMS 0.008198279 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= -3.56D-02 DEPred=-3.04D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7746D-01 Trust test= 1.17D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01018 0.01413 0.01559 0.01670 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02130 Eigenvalues --- 0.02162 0.03860 0.05257 0.06461 0.06804 Eigenvalues --- 0.07077 0.10128 0.10905 0.12081 0.12388 Eigenvalues --- 0.12849 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19630 0.21999 0.22302 0.22739 0.24044 Eigenvalues --- 0.24607 0.25010 0.26247 0.29061 0.30772 Eigenvalues --- 0.30929 0.31433 0.31671 0.33610 0.34839 Eigenvalues --- 0.34860 0.34948 0.35031 0.37581 0.40235 Eigenvalues --- 0.40754 0.43761 0.44886 0.45910 0.46837 Eigenvalues --- 0.49217 RFO step: Lambda=-7.75351121D-03 EMin= 6.92398281D-03 Quartic linear search produced a step of 0.82279. Iteration 1 RMS(Cart)= 0.04993243 RMS(Int)= 0.01203619 Iteration 2 RMS(Cart)= 0.01129235 RMS(Int)= 0.00150807 Iteration 3 RMS(Cart)= 0.00009037 RMS(Int)= 0.00150652 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00150652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62803 0.00001 -0.00010 0.00013 0.00005 2.62808 R2 2.64974 0.00018 0.00075 -0.00034 0.00044 2.65018 R3 2.05808 0.00005 0.00039 -0.00032 0.00007 2.05815 R4 2.67156 -0.00003 -0.00126 0.00163 0.00036 2.67191 R5 2.05945 -0.00008 0.00035 -0.00091 -0.00057 2.05889 R6 2.64519 0.00016 -0.00415 0.00821 0.00413 2.64932 R7 2.79495 -0.00005 -0.00430 0.00829 0.00414 2.79908 R8 2.66210 0.00084 -0.00177 0.00585 0.00406 2.66616 R9 2.83481 -0.00013 -0.01625 0.02398 0.00763 2.84244 R10 2.62909 0.00000 -0.00085 0.00112 0.00029 2.62937 R11 2.05956 0.00009 0.00016 0.00024 0.00039 2.05995 R12 2.05646 0.00003 0.00018 -0.00013 0.00006 2.05652 R13 2.11148 -0.00184 -0.01348 0.00992 -0.00357 2.10791 R14 2.10417 -0.00209 -0.00937 0.00241 -0.00696 2.09721 R15 3.52614 -0.00731 -0.07718 0.07077 -0.00679 3.51935 R16 2.12930 -0.00595 -0.03431 0.01676 -0.01755 2.11175 R17 2.10310 -0.00381 -0.02373 0.01413 -0.00960 2.09350 R18 2.70976 -0.00638 -0.04350 0.03083 -0.01242 2.69734 R19 3.03322 0.00471 -0.00917 0.02804 0.01894 3.05215 R20 2.97040 -0.07563 -0.20291 -0.08226 -0.28517 2.68523 A1 2.09179 0.00008 0.00010 0.00035 0.00047 2.09226 A2 2.09732 0.00001 -0.00008 0.00046 0.00036 2.09768 A3 2.09408 -0.00009 -0.00001 -0.00080 -0.00083 2.09325 A4 2.11249 -0.00035 -0.00213 0.00090 -0.00127 2.11122 A5 2.08700 0.00025 0.00099 0.00049 0.00150 2.08850 A6 2.08368 0.00010 0.00114 -0.00140 -0.00024 2.08344 A7 2.07447 0.00068 0.00205 0.00101 0.00304 2.07751 A8 2.03937 0.00207 0.00552 0.00478 0.01040 2.04977 A9 2.16904 -0.00278 -0.00768 -0.00585 -0.01365 2.15539 A10 2.08940 -0.00052 0.00112 -0.00457 -0.00343 2.08597 A11 2.16152 0.00036 -0.00080 0.00352 0.00234 2.16386 A12 2.03086 0.00020 -0.00002 0.00123 0.00150 2.03237 A13 2.11011 -0.00010 -0.00138 0.00164 0.00021 2.11032 A14 2.08632 0.00014 0.00106 -0.00049 0.00059 2.08690 A15 2.08675 -0.00005 0.00034 -0.00116 -0.00079 2.08596 A16 2.08692 0.00023 0.00046 0.00098 0.00145 2.08838 A17 2.09623 -0.00014 -0.00002 -0.00116 -0.00118 2.09505 A18 2.10003 -0.00009 -0.00044 0.00018 -0.00027 2.09976 A19 1.92649 -0.00159 0.00683 -0.02099 -0.01341 1.91308 A20 1.94591 0.00162 0.01586 -0.02180 -0.00652 1.93939 A21 2.05215 0.00004 -0.00967 0.00729 -0.00348 2.04868 A22 1.82835 -0.00028 0.00128 -0.01406 -0.01323 1.81512 A23 1.87373 -0.00080 -0.01999 0.03586 0.01560 1.88933 A24 1.82144 0.00104 0.00634 0.01419 0.02139 1.84283 A25 1.94522 -0.00278 -0.00038 -0.02160 -0.02153 1.92369 A26 1.95758 0.00049 0.00890 -0.01861 -0.01060 1.94698 A27 1.99800 0.00642 0.02494 0.00994 0.03485 2.03285 A28 1.91449 0.00057 0.00538 -0.01777 -0.01295 1.90154 A29 1.75291 -0.00122 -0.01230 0.03291 0.02026 1.77317 A30 1.88413 -0.00378 -0.02936 0.02003 -0.00899 1.87514 A31 2.34453 -0.01053 -0.04787 -0.00912 -0.05722 2.28730 A32 1.75976 0.00681 0.04510 -0.00960 0.03615 1.79592 A33 1.61861 0.01171 0.03005 0.09102 0.12697 1.74558 A34 2.24698 -0.01090 -0.04233 -0.05727 -0.10726 2.13972 D1 0.01325 -0.00040 -0.00274 -0.00007 -0.00282 0.01043 D2 -3.13270 -0.00059 -0.00330 -0.00204 -0.00549 -3.13819 D3 -3.12826 -0.00008 -0.00069 0.00004 -0.00056 -3.12882 D4 0.00898 -0.00026 -0.00124 -0.00192 -0.00323 0.00574 D5 -0.02275 0.00030 0.00178 0.00390 0.00582 -0.01694 D6 3.12236 0.00027 0.00171 0.00220 0.00396 3.12632 D7 3.11875 -0.00003 -0.00027 0.00379 0.00356 3.12232 D8 -0.01932 -0.00005 -0.00035 0.00208 0.00171 -0.01761 D9 0.02421 -0.00002 -0.00011 -0.00548 -0.00587 0.01834 D10 3.14058 -0.00125 -0.00528 -0.00830 -0.01384 3.12674 D11 -3.11304 0.00016 0.00044 -0.00353 -0.00321 -3.11624 D12 0.00333 -0.00106 -0.00473 -0.00634 -0.01118 -0.00784 D13 -0.05169 0.00057 0.00382 0.00734 0.01156 -0.04013 D14 3.03097 0.00121 0.00974 0.01098 0.02116 3.05212 D15 3.11714 0.00181 0.00924 0.01021 0.01965 3.13678 D16 -0.08339 0.00245 0.01516 0.01385 0.02924 -0.05415 D17 -1.23201 -0.00155 -0.02269 0.02121 -0.00121 -1.23321 D18 0.79250 -0.00190 -0.00770 -0.02233 -0.02927 0.76323 D19 2.89432 0.00090 0.00687 -0.01569 -0.00826 2.88606 D20 1.88285 -0.00279 -0.02804 0.01834 -0.00927 1.87358 D21 -2.37582 -0.00314 -0.01305 -0.02519 -0.03734 -2.41316 D22 -0.27401 -0.00034 0.00152 -0.01855 -0.01632 -0.29033 D23 0.04298 -0.00070 -0.00492 -0.00359 -0.00877 0.03421 D24 -3.10436 -0.00027 -0.00135 -0.00573 -0.00718 -3.11153 D25 -3.04399 -0.00130 -0.01037 -0.00706 -0.01770 -3.06169 D26 0.09186 -0.00087 -0.00680 -0.00920 -0.01611 0.07575 D27 2.29561 0.00146 -0.00038 0.03855 0.03836 2.33397 D28 -1.83323 0.00050 0.01282 -0.01462 -0.00117 -1.83441 D29 0.32125 0.00085 -0.00005 0.00515 0.00549 0.32674 D30 -0.90311 0.00206 0.00540 0.04190 0.04753 -0.85557 D31 1.25124 0.00109 0.01860 -0.01128 0.00800 1.25924 D32 -2.87747 0.00144 0.00573 0.00849 0.01467 -2.86280 D33 -0.00525 0.00024 0.00206 -0.00219 -0.00012 -0.00537 D34 3.13282 0.00027 0.00213 -0.00048 0.00174 3.13456 D35 -3.14109 -0.00019 -0.00152 -0.00006 -0.00172 3.14038 D36 -0.00302 -0.00017 -0.00145 0.00165 0.00014 -0.00288 D37 0.33439 -0.00144 -0.01389 0.00784 -0.00739 0.32699 D38 2.60888 -0.00786 -0.04200 -0.02750 -0.06551 2.54337 D39 -1.84888 0.00136 0.00197 0.00003 0.00003 -1.84884 D40 0.42562 -0.00506 -0.02613 -0.03531 -0.05809 0.36754 D41 2.50007 0.00154 0.00560 -0.00445 -0.00097 2.49910 D42 -1.50862 -0.00488 -0.02251 -0.03979 -0.05908 -1.56770 D43 -0.18476 -0.00472 -0.02934 -0.01487 -0.04180 -0.22656 D44 -2.27045 -0.00365 -0.03302 -0.01437 -0.04627 -2.31672 D45 2.00867 -0.00241 -0.02229 -0.01628 -0.03758 1.97110 D46 -0.11823 0.00478 0.03145 0.01114 0.04035 -0.07788 D47 -1.90658 -0.01267 -0.03574 -0.08073 -0.10842 -2.01500 Item Value Threshold Converged? Maximum Force 0.075629 0.000450 NO RMS Force 0.008198 0.000300 NO Maximum Displacement 0.438558 0.001800 NO RMS Displacement 0.052294 0.001200 NO Predicted change in Energy=-1.907556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989218 -1.123174 -0.041420 2 6 0 -1.671881 -1.568935 -0.046031 3 6 0 -0.594360 -0.654650 0.000765 4 6 0 -0.869523 0.718043 0.074819 5 6 0 -2.208947 1.160726 0.051877 6 6 0 -3.261261 0.252049 -0.002424 7 1 0 0.972247 -1.706898 0.993663 8 1 0 -3.809691 -1.839013 -0.065794 9 1 0 -1.464528 -2.638010 -0.079592 10 6 0 0.776613 -1.215272 0.011684 11 6 0 0.183836 1.778827 0.241115 12 1 0 -2.422961 2.229194 0.080957 13 1 0 -4.290925 0.604182 -0.013107 14 1 0 0.005507 2.616156 -0.477117 15 1 0 0.193407 2.184838 1.271821 16 1 0 0.877846 -2.038555 -0.725613 17 8 0 1.522143 1.402958 -0.083000 18 16 0 2.182411 -0.047358 -0.346201 19 8 0 3.182598 -0.598032 0.499682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390719 0.000000 3 C 2.440622 1.413915 0.000000 4 C 2.810107 2.426654 1.401958 0.000000 5 C 2.415311 2.783716 2.430040 1.410869 0.000000 6 C 1.402415 2.417439 2.816820 2.437935 1.391405 7 H 4.135859 2.844540 2.132447 3.180681 4.385228 8 H 1.089126 2.154893 3.427170 3.899089 3.402155 9 H 2.149620 1.089516 2.167341 3.411886 3.873221 10 C 3.767331 2.474577 1.481210 2.539972 3.815829 11 C 4.309258 3.838443 2.566159 1.504155 2.478562 12 H 3.402057 3.873761 3.415665 2.167206 1.090078 13 H 2.163101 3.403368 3.905053 3.424425 2.156060 14 H 4.810489 4.529288 3.359522 2.161746 2.702206 15 H 4.774583 4.393955 3.209183 2.171203 2.882425 16 H 4.032397 2.680202 2.147140 3.360480 4.513112 17 O 5.170633 4.362947 2.953025 2.492806 3.741377 18 S 5.291126 4.154620 2.863503 3.174492 4.571866 19 O 6.217707 4.980604 3.810189 4.281617 5.688806 6 7 8 9 10 6 C 0.000000 7 H 4.769932 0.000000 8 H 2.162713 4.899677 0.000000 9 H 3.403916 2.820765 2.477575 0.000000 10 C 4.296237 1.115460 4.629173 2.656167 0.000000 11 C 3.776117 3.652150 5.397334 4.725295 3.060826 12 H 2.149140 5.277621 4.300565 4.963270 4.701746 13 H 1.088265 5.835722 2.490695 4.301715 5.384326 14 H 4.060309 4.667609 5.879919 5.470401 3.938702 15 H 4.158618 3.978639 5.831413 5.275882 3.672714 16 H 4.785611 1.753516 4.737951 2.502679 1.109797 17 O 4.920573 3.336584 6.240122 5.024902 2.723952 18 S 5.462728 2.452306 6.260507 4.481375 1.862357 19 O 6.519054 2.521756 7.124037 5.108116 2.531382 11 12 13 14 15 11 C 0.000000 12 H 2.650259 0.000000 13 H 4.633347 2.477660 0.000000 14 H 1.117488 2.521635 4.766830 0.000000 15 H 1.107832 2.874979 4.925316 1.811112 0.000000 16 H 3.998577 5.455233 5.848754 4.742263 4.721785 17 O 1.427373 4.034029 5.868107 1.981757 2.052417 18 S 2.770234 5.155056 6.514563 3.442435 3.399534 19 O 3.835217 6.292124 7.586950 4.623748 4.156420 16 17 18 19 16 H 0.000000 17 O 3.559787 0.000000 18 S 2.410542 1.615130 0.000000 19 O 2.981332 2.664693 1.420962 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017093 -1.022574 -0.015097 2 6 0 -1.717787 -1.518446 -0.011393 3 6 0 -0.605964 -0.645249 0.011751 4 6 0 -0.828225 0.738346 0.053590 5 6 0 -2.149793 1.231336 0.022451 6 6 0 -3.236233 0.362597 -0.008373 7 1 0 0.921878 -1.732881 1.026682 8 1 0 -3.864407 -1.706839 -0.020996 9 1 0 -1.551565 -2.595174 -0.019858 10 6 0 0.742587 -1.257552 0.033622 11 6 0 0.265374 1.761653 0.192754 12 1 0 -2.322705 2.307605 0.026464 13 1 0 -4.251699 0.753557 -0.025640 14 1 0 0.117298 2.587926 -0.544894 15 1 0 0.293201 2.191332 1.213485 16 1 0 0.810301 -2.101364 -0.684046 17 8 0 1.587461 1.327220 -0.124654 18 16 0 2.191073 -0.153155 -0.354410 19 8 0 3.171706 -0.721514 0.502597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3855636 0.6694667 0.5362062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8221864437 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.009013 -0.000179 0.008121 Ang= 1.39 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) = -0.652164800507E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168809 0.000224925 -0.000076349 2 6 0.000549672 0.000588560 -0.001255459 3 6 0.000448557 0.001455311 0.000761729 4 6 0.000565952 0.000278572 0.002623648 5 6 0.001364183 -0.000269571 -0.000225311 6 6 0.000421336 0.000002814 -0.000458970 7 1 0.001042622 0.002188185 -0.001390083 8 1 0.000042437 0.000048974 -0.000173831 9 1 0.000007983 0.000208145 -0.000118858 10 6 -0.000050482 0.000363617 -0.001745652 11 6 -0.001023027 -0.002729601 -0.002613057 12 1 0.000063408 -0.000132442 0.000384475 13 1 0.000065656 0.000011608 0.000099911 14 1 0.000770532 0.000104556 0.001709358 15 1 0.001725108 -0.002269350 0.000627215 16 1 -0.000095911 0.001054910 0.000651390 17 8 -0.005464818 0.014456134 0.000674896 18 16 -0.026395757 -0.009030019 -0.023965090 19 8 0.025793739 -0.006555331 0.024490037 ------------------------------------------------------------------- Cartesian Forces: Max 0.026395757 RMS 0.007200146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035274770 RMS 0.004034184 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= -1.34D-02 DEPred=-1.91D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 8.4853D-01 1.1931D+00 Trust test= 7.05D-01 RLast= 3.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01006 0.01410 0.01564 0.01668 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02130 Eigenvalues --- 0.02162 0.03826 0.05105 0.05923 0.06505 Eigenvalues --- 0.07171 0.10829 0.11215 0.12252 0.12525 Eigenvalues --- 0.13174 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19746 0.21999 0.22450 0.23040 0.24103 Eigenvalues --- 0.24610 0.24871 0.29057 0.30770 0.30911 Eigenvalues --- 0.31376 0.31674 0.33615 0.34839 0.34859 Eigenvalues --- 0.34948 0.35031 0.37457 0.40086 0.40758 Eigenvalues --- 0.41737 0.43774 0.45010 0.45913 0.46859 Eigenvalues --- 0.52496 RFO step: Lambda=-5.53599212D-03 EMin= 6.89875666D-03 Quartic linear search produced a step of -0.13794. Iteration 1 RMS(Cart)= 0.04021163 RMS(Int)= 0.00187813 Iteration 2 RMS(Cart)= 0.00215247 RMS(Int)= 0.00031284 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00031281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62808 -0.00035 -0.00001 -0.00032 -0.00029 2.62779 R2 2.65018 -0.00047 -0.00006 -0.00040 -0.00038 2.64980 R3 2.05815 -0.00006 -0.00001 -0.00010 -0.00011 2.05804 R4 2.67191 -0.00100 -0.00005 -0.00201 -0.00210 2.66982 R5 2.05889 -0.00020 0.00008 -0.00054 -0.00046 2.05843 R6 2.64932 -0.00107 -0.00057 -0.00320 -0.00365 2.64567 R7 2.79908 -0.00108 -0.00057 -0.00142 -0.00180 2.79729 R8 2.66616 -0.00170 -0.00056 -0.00307 -0.00367 2.66249 R9 2.84244 -0.00264 -0.00105 -0.01028 -0.01130 2.83114 R10 2.62937 -0.00059 -0.00004 -0.00104 -0.00104 2.62834 R11 2.05995 -0.00013 -0.00005 -0.00024 -0.00030 2.05965 R12 2.05652 -0.00006 -0.00001 -0.00012 -0.00013 2.05640 R13 2.10791 -0.00201 0.00049 -0.00711 -0.00662 2.10129 R14 2.09721 -0.00122 0.00096 -0.00512 -0.00416 2.09306 R15 3.51935 -0.00504 0.00094 -0.02925 -0.02832 3.49103 R16 2.11175 -0.00114 0.00242 -0.00914 -0.00672 2.10502 R17 2.09350 -0.00023 0.00132 -0.00418 -0.00286 2.09064 R18 2.69734 -0.00417 0.00171 -0.01495 -0.01341 2.68393 R19 3.05215 0.01086 -0.00261 0.02179 0.01896 3.07111 R20 2.68523 0.03527 0.03933 0.02239 0.06172 2.74695 A1 2.09226 -0.00019 -0.00006 0.00011 0.00007 2.09233 A2 2.09768 0.00010 -0.00005 0.00007 0.00001 2.09769 A3 2.09325 0.00009 0.00011 -0.00019 -0.00009 2.09315 A4 2.11122 -0.00002 0.00018 -0.00055 -0.00048 2.11074 A5 2.08850 0.00005 -0.00021 0.00066 0.00051 2.08901 A6 2.08344 -0.00004 0.00003 -0.00011 -0.00002 2.08342 A7 2.07751 -0.00005 -0.00042 -0.00002 -0.00045 2.07707 A8 2.04977 -0.00039 -0.00143 0.00218 0.00108 2.05084 A9 2.15539 0.00042 0.00188 -0.00206 -0.00051 2.15488 A10 2.08597 0.00034 0.00047 0.00236 0.00282 2.08879 A11 2.16386 0.00092 -0.00032 -0.00140 -0.00234 2.16152 A12 2.03237 -0.00125 -0.00021 0.00016 0.00030 2.03267 A13 2.11032 0.00008 -0.00003 -0.00096 -0.00110 2.10921 A14 2.08690 -0.00009 -0.00008 0.00040 0.00036 2.08726 A15 2.08596 0.00001 0.00011 0.00059 0.00074 2.08670 A16 2.08838 -0.00016 -0.00020 -0.00011 -0.00029 2.08809 A17 2.09505 0.00011 0.00016 0.00019 0.00034 2.09538 A18 2.09976 0.00004 0.00004 -0.00008 -0.00005 2.09971 A19 1.91308 -0.00058 0.00185 0.00425 0.00587 1.91895 A20 1.93939 0.00161 0.00090 0.00259 0.00386 1.94326 A21 2.04868 -0.00002 0.00048 -0.00372 -0.00358 2.04510 A22 1.81512 0.00047 0.00182 0.00335 0.00515 1.82028 A23 1.88933 -0.00049 -0.00215 -0.00987 -0.01186 1.87747 A24 1.84283 -0.00095 -0.00295 0.00396 0.00107 1.84390 A25 1.92369 0.00036 0.00297 0.01083 0.01419 1.93788 A26 1.94698 0.00029 0.00146 -0.00595 -0.00443 1.94255 A27 2.03285 0.00122 -0.00481 0.00747 0.00144 2.03429 A28 1.90154 0.00039 0.00179 0.00343 0.00520 1.90673 A29 1.77317 -0.00088 -0.00279 0.00862 0.00582 1.77899 A30 1.87514 -0.00150 0.00124 -0.02345 -0.02167 1.85348 A31 2.28730 -0.00341 0.00789 -0.02546 -0.01899 2.26831 A32 1.79592 0.00062 -0.00499 0.01578 0.00972 1.80564 A33 1.74558 0.00612 -0.01751 0.05560 0.03817 1.78375 A34 2.13972 -0.00690 0.01479 -0.08063 -0.06469 2.07503 D1 0.01043 -0.00031 0.00039 -0.00600 -0.00565 0.00478 D2 -3.13819 -0.00028 0.00076 -0.00572 -0.00504 3.13995 D3 -3.12882 -0.00013 0.00008 -0.00253 -0.00245 -3.13127 D4 0.00574 -0.00010 0.00045 -0.00225 -0.00184 0.00390 D5 -0.01694 0.00019 -0.00080 0.00983 0.00905 -0.00789 D6 3.12632 0.00024 -0.00055 0.00696 0.00643 3.13275 D7 3.12232 0.00001 -0.00049 0.00636 0.00586 3.12817 D8 -0.01761 0.00006 -0.00024 0.00350 0.00324 -0.01437 D9 0.01834 0.00001 0.00081 -0.01091 -0.01009 0.00825 D10 3.12674 -0.00056 0.00191 -0.00767 -0.00596 3.12078 D11 -3.11624 -0.00002 0.00044 -0.01119 -0.01070 -3.12694 D12 -0.00784 -0.00059 0.00154 -0.00795 -0.00657 -0.01441 D13 -0.04013 0.00038 -0.00159 0.02366 0.02214 -0.01800 D14 3.05212 0.00057 -0.00292 0.05195 0.04905 3.10118 D15 3.13678 0.00101 -0.00271 0.02011 0.01771 -3.12869 D16 -0.05415 0.00119 -0.00403 0.04840 0.04463 -0.00952 D17 -1.23321 -0.00194 0.00017 -0.05625 -0.05615 -1.28937 D18 0.76323 -0.00080 0.00404 -0.04823 -0.04417 0.71906 D19 2.88606 -0.00075 0.00114 -0.04351 -0.04222 2.84384 D20 1.87358 -0.00254 0.00128 -0.05280 -0.05182 1.82176 D21 -2.41316 -0.00140 0.00515 -0.04478 -0.03984 -2.45300 D22 -0.29033 -0.00136 0.00225 -0.04005 -0.03789 -0.32822 D23 0.03421 -0.00051 0.00121 -0.02020 -0.01907 0.01514 D24 -3.11153 -0.00027 0.00099 -0.01049 -0.00954 -3.12108 D25 -3.06169 -0.00074 0.00244 -0.04634 -0.04396 -3.10565 D26 0.07575 -0.00050 0.00222 -0.03664 -0.03444 0.04131 D27 2.33397 0.00050 -0.00529 0.04918 0.04405 2.37803 D28 -1.83441 0.00143 0.00016 0.05695 0.05746 -1.77695 D29 0.32674 0.00059 -0.00076 0.02551 0.02517 0.35192 D30 -0.85557 0.00071 -0.00656 0.07673 0.07025 -0.78532 D31 1.25924 0.00165 -0.00110 0.08450 0.08365 1.34288 D32 -2.86280 0.00081 -0.00202 0.05306 0.05137 -2.81143 D33 -0.00537 0.00023 0.00002 0.00329 0.00332 -0.00205 D34 3.13456 0.00018 -0.00024 0.00616 0.00594 3.14050 D35 3.14038 -0.00001 0.00024 -0.00640 -0.00620 3.13418 D36 -0.00288 -0.00006 -0.00002 -0.00353 -0.00358 -0.00646 D37 0.32699 -0.00023 0.00102 -0.02516 -0.02455 0.30244 D38 2.54337 -0.00500 0.00904 -0.08421 -0.07576 2.46761 D39 -1.84884 0.00099 0.00000 -0.01964 -0.01975 -1.86859 D40 0.36754 -0.00378 0.00801 -0.07868 -0.07096 0.29658 D41 2.49910 0.00111 0.00013 -0.02107 -0.02105 2.47805 D42 -1.56770 -0.00366 0.00815 -0.08011 -0.07226 -1.63997 D43 -0.22656 -0.00196 0.00577 -0.11475 -0.10867 -0.33524 D44 -2.31672 -0.00243 0.00638 -0.13794 -0.13109 -2.44782 D45 1.97110 -0.00192 0.00518 -0.13691 -0.13141 1.83969 D46 -0.07788 0.00169 -0.00557 0.10555 0.09982 0.02195 D47 -2.01500 -0.00325 0.01496 0.06150 0.07611 -1.93890 Item Value Threshold Converged? Maximum Force 0.035275 0.000450 NO RMS Force 0.004034 0.000300 NO Maximum Displacement 0.182908 0.001800 NO RMS Displacement 0.040780 0.001200 NO Predicted change in Energy=-3.226350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992593 -1.119029 -0.062177 2 6 0 -1.676974 -1.569380 -0.064112 3 6 0 -0.597931 -0.660101 0.005861 4 6 0 -0.869628 0.710856 0.087895 5 6 0 -2.205274 1.159200 0.077236 6 6 0 -3.260269 0.255798 0.004206 7 1 0 0.980042 -1.676379 1.019715 8 1 0 -3.815290 -1.831237 -0.106849 9 1 0 -1.472611 -2.638137 -0.114222 10 6 0 0.770716 -1.223639 0.025906 11 6 0 0.187354 1.764729 0.216980 12 1 0 -2.414640 2.227896 0.121764 13 1 0 -4.288566 0.611799 -0.002418 14 1 0 -0.024079 2.627449 -0.455220 15 1 0 0.269326 2.126126 1.259388 16 1 0 0.869789 -2.067049 -0.685162 17 8 0 1.500984 1.398485 -0.179791 18 16 0 2.162323 -0.074111 -0.367533 19 8 0 3.190632 -0.506202 0.564615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390566 0.000000 3 C 2.439191 1.412806 0.000000 4 C 2.806774 2.423714 1.400026 0.000000 5 C 2.414463 2.782846 2.428684 1.408927 0.000000 6 C 1.402215 2.417182 2.815479 2.435004 1.390857 7 H 4.154871 2.871561 2.133241 3.160453 4.367495 8 H 1.089067 2.154714 3.425736 3.895778 3.401287 9 H 2.149591 1.089273 2.166128 3.408841 3.872108 10 C 3.765792 2.473625 1.480260 2.537094 3.812751 11 C 4.301866 3.830276 2.557547 1.498173 2.472016 12 H 3.401436 3.872726 3.413853 2.165553 1.089921 13 H 2.163073 3.403199 3.903663 3.421564 2.155481 14 H 4.796108 4.527516 3.368959 2.164083 2.682699 15 H 4.787241 4.381381 3.175929 2.161620 2.907933 16 H 4.025524 2.668216 2.147375 3.367484 4.521720 17 O 5.152081 4.349830 2.945791 2.482799 3.722858 18 S 5.268610 4.131355 2.846368 3.164857 4.560130 19 O 6.245053 5.021875 3.832636 4.265467 5.668060 6 7 8 9 10 6 C 0.000000 7 H 4.769152 0.000000 8 H 2.162428 4.928320 0.000000 9 H 3.403616 2.868152 2.477758 0.000000 10 C 4.293954 1.111957 4.627985 2.655740 0.000000 11 C 3.769383 3.621321 5.390454 4.717034 3.050765 12 H 2.148971 5.251052 4.300075 4.961994 4.697742 13 H 1.088198 5.834273 2.490647 4.301649 5.382004 14 H 4.038406 4.659037 5.862979 5.471830 3.961573 15 H 4.187081 3.875772 5.849052 5.255411 3.604691 16 H 4.788343 1.752536 4.726523 2.477691 1.107598 17 O 4.899910 3.341404 6.220868 5.014069 2.729677 18 S 5.445322 2.426831 6.235969 4.455462 1.847371 19 O 6.519879 2.542270 7.161670 5.172214 2.580876 11 12 13 14 15 11 C 0.000000 12 H 2.644610 0.000000 13 H 4.627229 2.477658 0.000000 14 H 1.113931 2.491453 4.738536 0.000000 15 H 1.106319 2.916885 4.965855 1.810329 0.000000 16 H 3.995260 5.466732 5.852435 4.784369 4.660960 17 O 1.420277 4.013848 5.845445 1.977886 2.029207 18 S 2.761067 5.146576 6.497519 3.476560 3.327364 19 O 3.781224 6.252238 7.583525 4.603715 3.993230 16 17 18 19 16 H 0.000000 17 O 3.558614 0.000000 18 S 2.396525 1.625163 0.000000 19 O 3.063413 2.652712 1.453623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019976 -1.005688 -0.032986 2 6 0 -1.724846 -1.511945 -0.029230 3 6 0 -0.607666 -0.648548 0.020503 4 6 0 -0.820189 0.734122 0.076465 5 6 0 -2.135454 1.238988 0.060204 6 6 0 -3.228366 0.380372 0.007244 7 1 0 0.928581 -1.711691 1.050256 8 1 0 -3.872533 -1.682725 -0.061859 9 1 0 -1.566563 -2.589245 -0.059001 10 6 0 0.735669 -1.269714 0.048313 11 6 0 0.281325 1.744042 0.182536 12 1 0 -2.298756 2.316334 0.084408 13 1 0 -4.240503 0.779908 -0.003903 14 1 0 0.104871 2.601859 -0.505836 15 1 0 0.381991 2.121698 1.217516 16 1 0 0.796307 -2.130195 -0.646430 17 8 0 1.576815 1.314243 -0.210101 18 16 0 2.173937 -0.188692 -0.370685 19 8 0 3.185765 -0.646324 0.567290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3933702 0.6699633 0.5391876 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9748610879 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003758 -0.000826 0.001218 Ang= 0.46 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) = -0.695977249345E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000189238 0.000039966 0.000287651 2 6 0.000263477 -0.000268387 -0.000858574 3 6 -0.000264265 -0.000063673 0.000141951 4 6 -0.000615186 -0.000006068 -0.000142908 5 6 -0.000276705 0.000234443 -0.000864087 6 6 -0.000265037 -0.000243250 -0.000170978 7 1 -0.000128643 0.000131812 0.000934379 8 1 -0.000010369 -0.000010401 -0.000247532 9 1 -0.000081067 -0.000014267 -0.000084481 10 6 0.002757293 0.000761573 0.000226539 11 6 0.000175686 -0.000441340 0.003501261 12 1 -0.000069898 0.000065366 0.000465255 13 1 -0.000076478 -0.000002580 0.000142820 14 1 0.000410656 0.000824583 0.000427766 15 1 -0.000342918 0.000039169 0.002522462 16 1 -0.000291795 -0.000329111 -0.000322965 17 8 -0.000668138 0.010115222 -0.003854289 18 16 -0.001723257 -0.013856288 -0.008723420 19 8 0.001395882 0.003023231 0.006619150 ------------------------------------------------------------------- Cartesian Forces: Max 0.013856288 RMS 0.002889418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009074862 RMS 0.001568561 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.38D-03 DEPred=-3.23D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.4270D+00 1.0999D+00 Trust test= 1.36D+00 RLast= 3.67D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00625 0.00741 0.01316 0.01452 0.01634 Eigenvalues --- 0.02024 0.02043 0.02073 0.02126 0.02130 Eigenvalues --- 0.02162 0.03853 0.05064 0.05396 0.06498 Eigenvalues --- 0.07152 0.10719 0.11054 0.11951 0.12419 Eigenvalues --- 0.12967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19545 0.22000 0.22482 0.23120 0.23854 Eigenvalues --- 0.24411 0.24704 0.29017 0.30770 0.30918 Eigenvalues --- 0.31526 0.31908 0.33592 0.34839 0.34859 Eigenvalues --- 0.34948 0.35031 0.37905 0.40148 0.40756 Eigenvalues --- 0.43741 0.44703 0.45912 0.46744 0.47744 Eigenvalues --- 0.58193 RFO step: Lambda=-4.57265766D-03 EMin= 6.25079482D-03 Quartic linear search produced a step of 0.92373. Iteration 1 RMS(Cart)= 0.07880860 RMS(Int)= 0.01308004 Iteration 2 RMS(Cart)= 0.01296791 RMS(Int)= 0.00179964 Iteration 3 RMS(Cart)= 0.00021713 RMS(Int)= 0.00178855 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00178855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62779 0.00017 -0.00027 0.00104 0.00116 2.62895 R2 2.64980 -0.00002 -0.00035 0.00071 0.00104 2.65084 R3 2.05804 0.00002 -0.00010 0.00016 0.00006 2.05810 R4 2.66982 0.00021 -0.00194 0.00085 -0.00136 2.66845 R5 2.05843 0.00000 -0.00042 0.00006 -0.00036 2.05807 R6 2.64567 0.00153 -0.00337 0.00313 -0.00008 2.64558 R7 2.79729 0.00070 -0.00166 0.00398 0.00367 2.80096 R8 2.66249 0.00070 -0.00339 0.00304 -0.00074 2.66175 R9 2.83114 0.00206 -0.01044 0.00812 -0.00276 2.82838 R10 2.62834 0.00043 -0.00096 0.00193 0.00125 2.62959 R11 2.05965 0.00010 -0.00027 0.00055 0.00028 2.05993 R12 2.05640 0.00007 -0.00012 0.00037 0.00026 2.05666 R13 2.10129 0.00076 -0.00612 0.00426 -0.00186 2.09943 R14 2.09306 0.00043 -0.00384 0.00201 -0.00183 2.09122 R15 3.49103 -0.00243 -0.02616 -0.01605 -0.04166 3.44937 R16 2.10502 0.00030 -0.00621 -0.00008 -0.00629 2.09873 R17 2.09064 0.00236 -0.00264 0.01163 0.00899 2.09963 R18 2.68393 0.00212 -0.01239 0.00918 -0.00447 2.67947 R19 3.07111 0.00907 0.01751 0.03156 0.04801 3.11913 R20 2.74695 0.00433 0.05701 -0.01880 0.03821 2.78516 A1 2.09233 0.00010 0.00006 0.00080 0.00110 2.09343 A2 2.09769 -0.00006 0.00001 -0.00045 -0.00056 2.09713 A3 2.09315 -0.00004 -0.00008 -0.00035 -0.00056 2.09259 A4 2.11074 0.00012 -0.00044 -0.00100 -0.00218 2.10856 A5 2.08901 -0.00015 0.00047 -0.00040 0.00043 2.08944 A6 2.08342 0.00003 -0.00002 0.00139 0.00173 2.08515 A7 2.07707 0.00004 -0.00041 0.00144 0.00101 2.07807 A8 2.05084 -0.00063 0.00099 0.00239 0.00605 2.05689 A9 2.15488 0.00057 -0.00047 -0.00416 -0.00735 2.14754 A10 2.08879 -0.00056 0.00260 -0.00101 0.00217 2.09096 A11 2.16152 0.00080 -0.00216 -0.00633 -0.01301 2.14852 A12 2.03267 -0.00024 0.00028 0.00725 0.01103 2.04370 A13 2.10921 0.00018 -0.00102 -0.00078 -0.00278 2.10643 A14 2.08726 -0.00005 0.00033 0.00095 0.00175 2.08902 A15 2.08670 -0.00013 0.00068 -0.00012 0.00103 2.08773 A16 2.08809 0.00011 -0.00027 0.00081 0.00067 2.08876 A17 2.09538 -0.00008 0.00031 -0.00067 -0.00042 2.09496 A18 2.09971 -0.00004 -0.00005 -0.00014 -0.00025 2.09946 A19 1.91895 -0.00114 0.00543 -0.00429 0.00018 1.91913 A20 1.94326 0.00085 0.00357 -0.00376 0.00159 1.94485 A21 2.04510 -0.00040 -0.00331 -0.00684 -0.01178 2.03332 A22 1.82028 0.00022 0.00476 0.00372 0.00831 1.82859 A23 1.87747 0.00124 -0.01096 0.01471 0.00439 1.88186 A24 1.84390 -0.00066 0.00099 -0.00177 -0.00045 1.84345 A25 1.93788 0.00020 0.01310 -0.00280 0.01298 1.95086 A26 1.94255 -0.00013 -0.00409 0.00329 -0.00002 1.94253 A27 2.03429 -0.00041 0.00133 -0.01074 -0.01757 2.01671 A28 1.90673 -0.00009 0.00480 -0.00263 0.00166 1.90840 A29 1.77899 -0.00084 0.00538 -0.00957 -0.00282 1.77617 A30 1.85348 0.00125 -0.02002 0.02237 0.00597 1.85945 A31 2.26831 -0.00326 -0.01755 -0.02646 -0.05172 2.21659 A32 1.80564 0.00173 0.00898 0.00596 0.00851 1.81415 A33 1.78375 0.00081 0.03526 -0.00037 0.03462 1.81837 A34 2.07503 -0.00543 -0.05976 -0.10039 -0.15690 1.91813 D1 0.00478 -0.00017 -0.00522 -0.00351 -0.00891 -0.00413 D2 3.13995 -0.00015 -0.00466 -0.00638 -0.01145 3.12850 D3 -3.13127 -0.00012 -0.00226 -0.00337 -0.00560 -3.13686 D4 0.00390 -0.00011 -0.00170 -0.00624 -0.00814 -0.00424 D5 -0.00789 0.00009 0.00836 0.00839 0.01689 0.00900 D6 3.13275 0.00020 0.00594 0.01044 0.01650 -3.13394 D7 3.12817 0.00005 0.00541 0.00825 0.01358 -3.14143 D8 -0.01437 0.00016 0.00299 0.01030 0.01320 -0.00118 D9 0.00825 0.00006 -0.00932 -0.00875 -0.01809 -0.00985 D10 3.12078 -0.00044 -0.00551 -0.02101 -0.02758 3.09319 D11 -3.12694 0.00004 -0.00988 -0.00588 -0.01555 3.14069 D12 -0.01441 -0.00046 -0.00607 -0.01814 -0.02504 -0.03946 D13 -0.01800 0.00013 0.02045 0.01601 0.03683 0.01883 D14 3.10118 -0.00015 0.04531 0.01097 0.05643 -3.12558 D15 -3.12869 0.00068 0.01636 0.02893 0.04660 -3.08210 D16 -0.00952 0.00040 0.04123 0.02388 0.06619 0.05668 D17 -1.28937 -0.00088 -0.05187 -0.05176 -0.10390 -1.39327 D18 0.71906 -0.00080 -0.04080 -0.05197 -0.09268 0.62637 D19 2.84384 -0.00129 -0.03900 -0.06288 -0.10103 2.74282 D20 1.82176 -0.00141 -0.04787 -0.06450 -0.11364 1.70812 D21 -2.45300 -0.00133 -0.03680 -0.06472 -0.10241 -2.55542 D22 -0.32822 -0.00183 -0.03500 -0.07563 -0.11076 -0.43897 D23 0.01514 -0.00020 -0.01761 -0.01137 -0.02934 -0.01420 D24 -3.12108 -0.00035 -0.00882 -0.02138 -0.03032 3.13179 D25 -3.10565 0.00005 -0.04061 -0.00652 -0.04748 3.13005 D26 0.04131 -0.00011 -0.03181 -0.01653 -0.04846 -0.00715 D27 2.37803 0.00053 0.04069 0.06718 0.10793 2.48595 D28 -1.77695 0.00046 0.05307 0.06415 0.11925 -1.65770 D29 0.35192 0.00174 0.02325 0.08898 0.11390 0.46582 D30 -0.78532 0.00025 0.06489 0.06219 0.12693 -0.65839 D31 1.34288 0.00019 0.07727 0.05916 0.13826 1.48114 D32 -2.81143 0.00147 0.04745 0.08399 0.13291 -2.67853 D33 -0.00205 0.00008 0.00307 -0.00099 0.00218 0.00013 D34 3.14050 -0.00003 0.00549 -0.00305 0.00257 -3.14012 D35 3.13418 0.00024 -0.00573 0.00902 0.00316 3.13733 D36 -0.00646 0.00013 -0.00330 0.00696 0.00355 -0.00291 D37 0.30244 0.00103 -0.02268 0.02191 -0.00366 0.29878 D38 2.46761 -0.00392 -0.06998 -0.08734 -0.15962 2.30799 D39 -1.86859 0.00181 -0.01824 0.02036 0.00105 -1.86754 D40 0.29658 -0.00314 -0.06554 -0.08889 -0.15490 0.14168 D41 2.47805 0.00134 -0.01945 0.01074 -0.01002 2.46803 D42 -1.63997 -0.00361 -0.06675 -0.09851 -0.16598 -1.80594 D43 -0.33524 -0.00185 -0.10039 -0.15312 -0.25087 -0.58610 D44 -2.44782 -0.00128 -0.12109 -0.13695 -0.25546 -2.70327 D45 1.83969 -0.00129 -0.12139 -0.13821 -0.25829 1.58140 D46 0.02195 0.00073 0.09221 0.09409 0.18453 0.20648 D47 -1.93890 0.00116 0.07030 0.13915 0.20802 -1.73088 Item Value Threshold Converged? Maximum Force 0.009075 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.428614 0.001800 NO RMS Displacement 0.086088 0.001200 NO Predicted change in Energy=-3.779608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997093 -1.112635 -0.103898 2 6 0 -1.684448 -1.573446 -0.102301 3 6 0 -0.601962 -0.673169 0.005890 4 6 0 -0.865088 0.698621 0.100271 5 6 0 -2.196915 1.157020 0.109074 6 6 0 -3.257000 0.261302 0.007897 7 1 0 0.983633 -1.601898 1.091562 8 1 0 -3.824076 -1.816842 -0.183450 9 1 0 -1.487295 -2.641929 -0.176963 10 6 0 0.766537 -1.239520 0.064035 11 6 0 0.212471 1.732746 0.198290 12 1 0 -2.399891 2.224817 0.191885 13 1 0 -4.283544 0.622747 0.013987 14 1 0 -0.044808 2.651091 -0.370818 15 1 0 0.419040 2.001309 1.256446 16 1 0 0.860510 -2.136519 -0.577204 17 8 0 1.457687 1.374906 -0.377785 18 16 0 2.128264 -0.132138 -0.437187 19 8 0 3.127289 -0.279389 0.636352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391182 0.000000 3 C 2.437589 1.412084 0.000000 4 C 2.804956 2.423773 1.399982 0.000000 5 C 2.415983 2.786171 2.429839 1.408535 0.000000 6 C 1.402765 2.418959 2.814688 2.433315 1.391520 7 H 4.185054 2.923144 2.134322 3.113328 4.323517 8 H 1.089099 2.154955 3.424304 3.894054 3.402510 9 H 2.150249 1.089082 2.166395 3.409292 3.875228 10 C 3.769511 2.479214 1.482202 2.533753 3.811494 11 C 4.299862 3.823554 2.547301 1.496715 2.478823 12 H 3.403340 3.876236 3.415475 2.166400 1.090068 13 H 2.163424 3.404716 3.903013 3.420387 2.156040 14 H 4.790915 4.539519 3.391612 2.169545 2.663477 15 H 4.818417 4.364599 3.123966 2.163959 2.978675 16 H 4.019137 2.649414 2.149469 3.387430 4.546012 17 O 5.109593 4.317602 2.929841 2.466006 3.693322 18 S 5.228934 4.089779 2.818362 3.152647 4.546153 19 O 6.224976 5.037163 3.802612 4.145234 5.539715 6 7 8 9 10 6 C 0.000000 7 H 4.756975 0.000000 8 H 2.162607 4.978545 0.000000 9 H 3.405110 2.965856 2.478176 0.000000 10 C 4.294702 1.110973 4.633387 2.665444 0.000000 11 C 3.773411 3.537298 5.388785 4.708269 3.026446 12 H 2.150321 5.186656 4.301649 4.965289 4.695130 13 H 1.088335 5.818365 2.490319 4.302741 5.382738 14 H 4.021529 4.613476 5.854946 5.489482 3.998028 15 H 4.254382 3.650897 5.886901 5.220002 3.470672 16 H 4.800602 1.756633 4.711961 2.434712 1.106628 17 O 4.859747 3.353368 6.174305 4.984798 2.740094 18 S 5.417930 2.409865 6.191362 4.408972 1.825327 19 O 6.437892 2.559592 7.166402 5.247615 2.612001 11 12 13 14 15 11 C 0.000000 12 H 2.658310 0.000000 13 H 4.634676 2.479199 0.000000 14 H 1.110601 2.458610 4.714779 0.000000 15 H 1.111076 3.021525 5.055535 1.812556 0.000000 16 H 3.999069 5.499361 5.867227 4.876823 4.547393 17 O 1.417912 3.990963 5.803531 1.971342 2.035161 18 S 2.748069 5.143458 6.471839 3.531715 3.215810 19 O 3.568858 6.084268 7.491438 4.434445 3.594539 16 17 18 19 16 H 0.000000 17 O 3.567421 0.000000 18 S 2.375784 1.650571 0.000000 19 O 3.171740 2.559832 1.473845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025250 -0.958725 -0.065052 2 6 0 -1.741211 -1.493919 -0.051006 3 6 0 -0.608979 -0.655171 0.041375 4 6 0 -0.793072 0.731093 0.107204 5 6 0 -2.096412 1.265192 0.103559 6 6 0 -3.206026 0.429853 0.018150 7 1 0 0.919444 -1.650895 1.149431 8 1 0 -3.891183 -1.615832 -0.132192 9 1 0 -1.605603 -2.573252 -0.103446 10 6 0 0.724700 -1.297755 0.114237 11 6 0 0.341933 1.703515 0.186679 12 1 0 -2.237882 2.344341 0.164147 13 1 0 -4.210146 0.849617 0.014480 14 1 0 0.138436 2.623270 -0.401601 15 1 0 0.562333 1.981375 1.239630 16 1 0 0.767800 -2.211593 -0.508393 17 8 0 1.565238 1.263154 -0.379079 18 16 0 2.148309 -0.280762 -0.406229 19 8 0 3.135983 -0.463071 0.672420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4003435 0.6764040 0.5496070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7207291765 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.011868 -0.000674 0.004764 Ang= 1.47 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) = -0.741612761141E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-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 -0.000167856 0.000560361 0.000430706 2 6 0.000321458 -0.000111173 -0.000416195 3 6 -0.001019652 -0.001316515 0.000249411 4 6 -0.002037449 0.000608311 -0.001465717 5 6 -0.000256029 -0.000396680 -0.001059989 6 6 0.000037507 -0.000704719 0.000079497 7 1 -0.000840453 -0.000595374 0.002218710 8 1 0.000009205 0.000011589 -0.000178265 9 1 -0.000123081 -0.000003084 -0.000070656 10 6 0.000985341 -0.000453736 -0.000181155 11 6 0.002232167 0.000331813 0.008328199 12 1 0.000081253 -0.000049001 0.000021594 13 1 -0.000025955 -0.000027173 0.000064675 14 1 -0.000215869 0.001661145 -0.000067208 15 1 -0.001093874 0.000029622 0.000912689 16 1 -0.000768646 -0.001869002 -0.000311965 17 8 -0.000846663 0.004803859 -0.009678741 18 16 0.010987440 -0.002570799 0.006983697 19 8 -0.007258844 0.000090556 -0.005859287 ------------------------------------------------------------------- Cartesian Forces: Max 0.010987440 RMS 0.002912506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009197217 RMS 0.001467685 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.56D-03 DEPred=-3.78D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 1.8498D+00 2.2499D+00 Trust test= 1.21D+00 RLast= 7.50D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00763 0.01342 0.01456 0.01646 Eigenvalues --- 0.02026 0.02046 0.02073 0.02126 0.02130 Eigenvalues --- 0.02162 0.03933 0.05417 0.06140 0.06545 Eigenvalues --- 0.07177 0.10747 0.11539 0.11955 0.12315 Eigenvalues --- 0.12773 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.19680 0.22000 0.22433 0.22911 0.23150 Eigenvalues --- 0.24150 0.24648 0.29048 0.30812 0.30944 Eigenvalues --- 0.31523 0.31839 0.33477 0.34840 0.34859 Eigenvalues --- 0.34948 0.35031 0.37581 0.40156 0.40769 Eigenvalues --- 0.43739 0.44720 0.45911 0.46509 0.46892 Eigenvalues --- 0.62729 RFO step: Lambda=-1.90768057D-03 EMin= 4.18917493D-03 Quartic linear search produced a step of 0.51027. Iteration 1 RMS(Cart)= 0.07005889 RMS(Int)= 0.01075878 Iteration 2 RMS(Cart)= 0.01119762 RMS(Int)= 0.00245007 Iteration 3 RMS(Cart)= 0.00015472 RMS(Int)= 0.00244612 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00244612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 -0.00008 0.00059 -0.00022 0.00096 2.62992 R2 2.65084 -0.00068 0.00053 -0.00167 -0.00016 2.65068 R3 2.05810 0.00000 0.00003 -0.00008 -0.00005 2.05805 R4 2.66845 -0.00005 -0.00070 -0.00148 -0.00255 2.66590 R5 2.05807 -0.00001 -0.00018 -0.00024 -0.00043 2.05764 R6 2.64558 0.00184 -0.00004 0.00229 0.00221 2.64779 R7 2.80096 0.00069 0.00187 0.00159 0.00544 2.80640 R8 2.66175 0.00019 -0.00038 -0.00188 -0.00285 2.65890 R9 2.82838 0.00330 -0.00141 0.00713 0.00467 2.83305 R10 2.62959 0.00020 0.00064 0.00004 0.00106 2.63065 R11 2.05993 -0.00006 0.00014 -0.00048 -0.00034 2.05959 R12 2.05666 0.00002 0.00013 -0.00007 0.00006 2.05671 R13 2.09943 0.00208 -0.00095 0.00584 0.00489 2.10432 R14 2.09122 0.00163 -0.00093 0.00509 0.00416 2.09538 R15 3.44937 0.00277 -0.02126 0.01849 -0.00141 3.44795 R16 2.09873 0.00146 -0.00321 0.00451 0.00130 2.10004 R17 2.09963 0.00067 0.00459 -0.00097 0.00361 2.10324 R18 2.67947 0.00445 -0.00228 0.00838 0.00402 2.68348 R19 3.11913 0.00548 0.02450 0.01505 0.03825 3.15738 R20 2.78516 -0.00920 0.01950 -0.01217 0.00733 2.79249 A1 2.09343 0.00008 0.00056 0.00032 0.00129 2.09472 A2 2.09713 -0.00005 -0.00028 -0.00016 -0.00065 2.09648 A3 2.09259 -0.00004 -0.00029 -0.00012 -0.00062 2.09197 A4 2.10856 0.00007 -0.00111 -0.00152 -0.00359 2.10497 A5 2.08944 -0.00016 0.00022 -0.00003 0.00067 2.09011 A6 2.08515 0.00010 0.00088 0.00155 0.00292 2.08807 A7 2.07807 0.00019 0.00051 0.00197 0.00249 2.08057 A8 2.05689 -0.00060 0.00309 0.00358 0.01042 2.06732 A9 2.14754 0.00040 -0.00375 -0.00575 -0.01338 2.13416 A10 2.09096 -0.00098 0.00111 -0.00173 0.00067 2.09164 A11 2.14852 0.00081 -0.00664 -0.00584 -0.01928 2.12924 A12 2.04370 0.00017 0.00563 0.00755 0.01861 2.06231 A13 2.10643 0.00041 -0.00142 0.00007 -0.00273 2.10370 A14 2.08902 -0.00028 0.00089 -0.00088 0.00070 2.08972 A15 2.08773 -0.00013 0.00053 0.00083 0.00204 2.08977 A16 2.08876 0.00023 0.00034 0.00095 0.00151 2.09027 A17 2.09496 -0.00014 -0.00022 -0.00060 -0.00092 2.09405 A18 2.09946 -0.00009 -0.00013 -0.00036 -0.00059 2.09887 A19 1.91913 -0.00095 0.00009 -0.00978 -0.01076 1.90837 A20 1.94485 -0.00038 0.00081 -0.00135 0.00155 1.94640 A21 2.03332 -0.00061 -0.00601 -0.01012 -0.01780 2.01551 A22 1.82859 -0.00010 0.00424 0.00030 0.00427 1.83286 A23 1.88186 0.00145 0.00224 0.01111 0.01374 1.89560 A24 1.84345 0.00074 -0.00023 0.01183 0.01204 1.85549 A25 1.95086 -0.00024 0.00663 -0.00281 0.00753 1.95839 A26 1.94253 -0.00019 -0.00001 0.00508 0.00665 1.94917 A27 2.01671 -0.00067 -0.00897 -0.01542 -0.03635 1.98036 A28 1.90840 -0.00029 0.00085 -0.00240 -0.00233 1.90607 A29 1.77617 -0.00060 -0.00144 -0.00532 -0.00384 1.77233 A30 1.85945 0.00205 0.00305 0.02113 0.02886 1.88831 A31 2.21659 -0.00268 -0.02639 -0.02899 -0.06585 2.15075 A32 1.81415 0.00147 0.00434 0.00111 -0.00292 1.81122 A33 1.81837 -0.00169 0.01766 0.00033 0.01692 1.83529 A34 1.91813 0.00012 -0.08006 0.00637 -0.06982 1.84832 D1 -0.00413 0.00003 -0.00455 0.00213 -0.00257 -0.00670 D2 3.12850 -0.00001 -0.00584 0.00250 -0.00371 3.12479 D3 -3.13686 -0.00004 -0.00286 -0.00275 -0.00557 3.14075 D4 -0.00424 -0.00008 -0.00415 -0.00238 -0.00671 -0.01095 D5 0.00900 0.00002 0.00862 -0.00050 0.00824 0.01724 D6 -3.13394 0.00003 0.00842 -0.00116 0.00735 -3.12658 D7 -3.14143 0.00009 0.00693 0.00437 0.01124 -3.13019 D8 -0.00118 0.00010 0.00673 0.00371 0.01035 0.00917 D9 -0.00985 -0.00004 -0.00923 -0.00026 -0.00948 -0.01933 D10 3.09319 -0.00025 -0.01408 -0.00610 -0.02117 3.07203 D11 3.14069 0.00000 -0.00794 -0.00062 -0.00833 3.13236 D12 -0.03946 -0.00021 -0.01278 -0.00647 -0.02002 -0.05947 D13 0.01883 -0.00001 0.01879 -0.00321 0.01585 0.03468 D14 -3.12558 -0.00026 0.02879 -0.01210 0.01702 -3.10857 D15 -3.08210 0.00024 0.02378 0.00273 0.02743 -3.05467 D16 0.05668 -0.00001 0.03378 -0.00616 0.02860 0.08527 D17 -1.39327 0.00014 -0.05302 -0.03580 -0.08908 -1.48235 D18 0.62637 -0.00080 -0.04729 -0.04220 -0.08949 0.53688 D19 2.74282 -0.00057 -0.05155 -0.03501 -0.08552 2.65730 D20 1.70812 -0.00009 -0.05799 -0.04170 -0.10075 1.60737 D21 -2.55542 -0.00102 -0.05226 -0.04810 -0.10116 -2.65658 D22 -0.43897 -0.00080 -0.05652 -0.04091 -0.09718 -0.53616 D23 -0.01420 0.00005 -0.01497 0.00489 -0.01031 -0.02451 D24 3.13179 -0.00007 -0.01547 0.00128 -0.01421 3.11757 D25 3.13005 0.00029 -0.02423 0.01328 -0.01137 3.11868 D26 -0.00715 0.00016 -0.02473 0.00966 -0.01528 -0.02243 D27 2.48595 0.00066 0.05507 0.07402 0.12834 2.61429 D28 -1.65770 -0.00003 0.06085 0.07257 0.13568 -1.52203 D29 0.46582 0.00206 0.05812 0.09335 0.15201 0.61782 D30 -0.65839 0.00041 0.06477 0.06535 0.12946 -0.52893 D31 1.48114 -0.00027 0.07055 0.06390 0.13680 1.61794 D32 -2.67853 0.00182 0.06782 0.08467 0.15313 -2.52540 D33 0.00013 -0.00005 0.00111 -0.00299 -0.00180 -0.00167 D34 -3.14012 -0.00006 0.00131 -0.00232 -0.00091 -3.14103 D35 3.13733 0.00007 0.00161 0.00062 0.00210 3.13944 D36 -0.00291 0.00007 0.00181 0.00128 0.00299 0.00008 D37 0.29878 -0.00004 -0.00187 0.00943 0.00432 0.30309 D38 2.30799 0.00000 -0.08145 0.01702 -0.06728 2.24071 D39 -1.86754 0.00048 0.00054 0.02069 0.02034 -1.84719 D40 0.14168 0.00052 -0.07904 0.02829 -0.05125 0.09042 D41 2.46803 -0.00037 -0.00511 0.01019 0.00372 2.47175 D42 -1.80594 -0.00032 -0.08469 0.01779 -0.06788 -1.87382 D43 -0.58610 -0.00196 -0.12801 -0.12723 -0.25130 -0.83740 D44 -2.70327 -0.00090 -0.13035 -0.11189 -0.23923 -2.94250 D45 1.58140 -0.00107 -0.13180 -0.11469 -0.24566 1.33574 D46 0.20648 0.00141 0.09416 0.07464 0.16559 0.37207 D47 -1.73088 0.00258 0.10615 0.07115 0.17488 -1.55599 Item Value Threshold Converged? Maximum Force 0.009197 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.322371 0.001800 NO RMS Displacement 0.077127 0.001200 NO Predicted change in Energy=-1.766121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000687 -1.108469 -0.136984 2 6 0 -1.690686 -1.578102 -0.124733 3 6 0 -0.608219 -0.683551 0.010225 4 6 0 -0.864841 0.690366 0.108817 5 6 0 -2.192579 1.155991 0.114493 6 6 0 -3.255104 0.264751 -0.006409 7 1 0 0.977744 -1.513102 1.166721 8 1 0 -3.830360 -1.806042 -0.242384 9 1 0 -1.498816 -2.646473 -0.210620 10 6 0 0.763976 -1.243050 0.107763 11 6 0 0.239224 1.699282 0.212221 12 1 0 -2.390733 2.223093 0.213895 13 1 0 -4.280378 0.629901 -0.002006 14 1 0 -0.040173 2.675456 -0.239432 15 1 0 0.551402 1.860371 1.268317 16 1 0 0.856621 -2.193688 -0.455447 17 8 0 1.391563 1.355954 -0.543260 18 16 0 2.099388 -0.156814 -0.497095 19 8 0 3.085974 -0.108798 0.601999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391692 0.000000 3 C 2.434364 1.410734 0.000000 4 C 2.803224 2.425389 1.401151 0.000000 5 C 2.417449 2.790052 2.430018 1.407028 0.000000 6 C 1.402680 2.420229 2.811681 2.430593 1.392079 7 H 4.206102 2.965232 2.130943 3.060973 4.275768 8 H 1.089071 2.154995 3.421402 3.892262 3.403429 9 H 2.150929 1.088857 2.166795 3.411519 3.878884 10 C 3.775010 2.488308 1.485083 2.528072 3.807448 11 C 4.301446 3.818290 2.537096 1.499188 2.493669 12 H 3.405064 3.879924 3.415760 2.165326 1.089886 13 H 2.162812 3.405413 3.900007 3.417869 2.156211 14 H 4.805541 4.564000 3.415835 2.177598 2.658362 15 H 4.837997 4.334817 3.065788 2.172348 3.058904 16 H 4.019695 2.641419 2.154790 3.405818 4.565392 17 O 5.052752 4.275992 2.909477 2.441223 3.649479 18 S 5.200585 4.064895 2.804632 3.141894 4.529733 19 O 6.212317 5.050097 3.785182 4.060891 5.449815 6 7 8 9 10 6 C 0.000000 7 H 4.738565 0.000000 8 H 2.162126 5.018890 0.000000 9 H 3.406094 3.052040 2.478594 0.000000 10 C 4.294124 1.113560 4.641927 2.681640 0.000000 11 C 3.783650 3.431602 5.390314 4.699486 2.990585 12 H 2.151923 5.119928 4.302865 4.968742 4.688027 13 H 1.088366 5.797088 2.488798 4.302933 5.381961 14 H 4.025118 4.534031 5.869357 5.518279 4.015207 15 H 4.319770 3.401825 5.909708 5.167426 3.320135 16 H 4.811636 1.763320 4.707808 2.411025 1.108828 17 O 4.803170 3.365526 6.112056 4.948168 2.751821 18 S 5.393428 2.421958 6.160093 4.384922 1.824579 19 O 6.381142 2.595306 7.171423 5.302872 2.631060 11 12 13 14 15 11 C 0.000000 12 H 2.681614 0.000000 13 H 4.649331 2.481055 0.000000 14 H 1.111291 2.436241 4.713810 0.000000 15 H 1.112988 3.146352 5.145277 1.813182 0.000000 16 H 3.997771 5.522796 5.879372 4.955750 4.415871 17 O 1.420039 3.953603 5.743781 1.970600 2.059640 18 S 2.721844 5.131340 6.447127 3.558913 3.095477 19 O 3.394859 5.965120 7.427896 4.269996 3.278058 16 17 18 19 16 H 0.000000 17 O 3.590798 0.000000 18 S 2.386432 1.670813 0.000000 19 O 3.230321 2.515581 1.477724 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027375 -0.922430 -0.093607 2 6 0 -1.753629 -1.481964 -0.057569 3 6 0 -0.612389 -0.662316 0.068602 4 6 0 -0.773022 0.728054 0.134116 5 6 0 -2.064898 1.285238 0.115908 6 6 0 -3.186134 0.467820 0.003919 7 1 0 0.901536 -1.573965 1.259335 8 1 0 -3.902914 -1.562606 -0.192007 9 1 0 -1.636302 -2.562804 -0.117810 10 6 0 0.716366 -1.313870 0.192527 11 6 0 0.398042 1.659531 0.226432 12 1 0 -2.188698 2.365557 0.189624 13 1 0 -4.183323 0.903656 -0.010245 14 1 0 0.191599 2.642272 -0.249561 15 1 0 0.711589 1.822478 1.281836 16 1 0 0.747087 -2.281253 -0.348516 17 8 0 1.530003 1.219458 -0.509444 18 16 0 2.129740 -0.337584 -0.422557 19 8 0 3.107725 -0.333503 0.685231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4090000 0.6820426 0.5579525 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3433053240 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008652 -0.000936 0.003477 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765842548485E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504752 0.000902966 0.000092662 2 6 0.000804481 0.000008698 -0.000350696 3 6 0.000103435 -0.001981003 0.000387306 4 6 -0.001889204 0.001562608 -0.000390580 5 6 0.000363440 -0.000254267 -0.000920518 6 6 -0.000240784 -0.001061316 -0.000012802 7 1 -0.000177594 -0.000056173 0.000602328 8 1 -0.000014418 -0.000030197 0.000046829 9 1 -0.000071497 0.000045792 -0.000045719 10 6 -0.000265668 -0.000872717 0.000284255 11 6 0.001817828 0.001200007 0.006735652 12 1 0.000064312 -0.000004611 -0.000278423 13 1 -0.000033863 0.000005785 0.000019561 14 1 -0.000365662 0.001063295 0.000725771 15 1 -0.000781943 -0.000518688 -0.000940092 16 1 -0.000316456 -0.000300567 0.000591331 17 8 -0.002385642 -0.000066862 -0.009120808 18 16 0.011058948 0.004860644 0.009994508 19 8 -0.007164961 -0.004503393 -0.007420566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011058948 RMS 0.003053111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010449176 RMS 0.001435345 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.42D-03 DEPred=-1.77D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 3.1110D+00 1.9911D+00 Trust test= 1.37D+00 RLast= 6.64D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00793 0.01382 0.01476 0.01648 Eigenvalues --- 0.02026 0.02046 0.02075 0.02126 0.02130 Eigenvalues --- 0.02163 0.04016 0.05575 0.06568 0.07059 Eigenvalues --- 0.07265 0.10668 0.11553 0.11960 0.12398 Eigenvalues --- 0.13227 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.19071 0.21858 0.22000 0.22542 0.23062 Eigenvalues --- 0.23990 0.24605 0.29035 0.30719 0.30921 Eigenvalues --- 0.31513 0.32479 0.33392 0.34840 0.34860 Eigenvalues --- 0.34948 0.35031 0.37205 0.40125 0.40781 Eigenvalues --- 0.43711 0.44260 0.45860 0.45994 0.46838 Eigenvalues --- 0.58620 RFO step: Lambda=-1.71382691D-03 EMin= 2.45007113D-03 Quartic linear search produced a step of 0.73129. Iteration 1 RMS(Cart)= 0.07540570 RMS(Int)= 0.01463892 Iteration 2 RMS(Cart)= 0.01631822 RMS(Int)= 0.00346643 Iteration 3 RMS(Cart)= 0.00029641 RMS(Int)= 0.00345647 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00345647 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00345647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62992 0.00037 0.00071 0.00168 0.00323 2.63315 R2 2.65068 -0.00082 -0.00012 -0.00152 -0.00028 2.65040 R3 2.05805 0.00003 -0.00004 0.00008 0.00004 2.05809 R4 2.66590 -0.00033 -0.00187 -0.00185 -0.00423 2.66167 R5 2.05764 -0.00005 -0.00031 -0.00030 -0.00062 2.05703 R6 2.64779 0.00149 0.00162 0.00338 0.00451 2.65230 R7 2.80640 -0.00021 0.00398 -0.00052 0.00610 2.81250 R8 2.65890 -0.00017 -0.00208 -0.00179 -0.00471 2.65419 R9 2.83305 0.00150 0.00342 0.00296 0.00442 2.83748 R10 2.63065 0.00048 0.00077 0.00174 0.00302 2.63367 R11 2.05959 -0.00004 -0.00025 -0.00018 -0.00044 2.05915 R12 2.05671 0.00003 0.00004 0.00011 0.00016 2.05687 R13 2.10432 0.00055 0.00358 0.00036 0.00394 2.10826 R14 2.09538 -0.00007 0.00304 -0.00195 0.00109 2.09648 R15 3.44795 0.00174 -0.00103 0.00974 0.01136 3.45931 R16 2.10004 0.00073 0.00095 0.00303 0.00399 2.10402 R17 2.10324 -0.00119 0.00264 -0.00552 -0.00287 2.10037 R18 2.68348 0.00397 0.00294 0.01083 0.01046 2.69394 R19 3.15738 0.00259 0.02797 0.00801 0.03458 3.19196 R20 2.79249 -0.01045 0.00536 -0.01307 -0.00771 2.78478 A1 2.09472 0.00008 0.00095 0.00075 0.00230 2.09702 A2 2.09648 -0.00005 -0.00048 -0.00048 -0.00126 2.09522 A3 2.09197 -0.00003 -0.00045 -0.00026 -0.00102 2.09095 A4 2.10497 0.00013 -0.00263 -0.00086 -0.00477 2.10020 A5 2.09011 -0.00013 0.00049 0.00004 0.00117 2.09128 A6 2.08807 0.00000 0.00213 0.00083 0.00360 2.09167 A7 2.08057 -0.00005 0.00182 0.00040 0.00231 2.08287 A8 2.06732 -0.00052 0.00762 0.00352 0.01643 2.08375 A9 2.13416 0.00058 -0.00978 -0.00366 -0.01886 2.11529 A10 2.09164 -0.00049 0.00049 0.00025 0.00291 2.09454 A11 2.12924 -0.00010 -0.01410 -0.01067 -0.03492 2.09432 A12 2.06231 0.00060 0.01361 0.01043 0.03197 2.09428 A13 2.10370 0.00026 -0.00200 -0.00061 -0.00456 2.09914 A14 2.08972 -0.00018 0.00051 -0.00010 0.00139 2.09110 A15 2.08977 -0.00008 0.00149 0.00071 0.00317 2.09294 A16 2.09027 0.00008 0.00110 0.00039 0.00177 2.09204 A17 2.09405 -0.00004 -0.00067 -0.00015 -0.00097 2.09308 A18 2.09887 -0.00004 -0.00043 -0.00024 -0.00081 2.09806 A19 1.90837 0.00015 -0.00787 0.00102 -0.00779 1.90058 A20 1.94640 -0.00069 0.00114 0.00042 0.00389 1.95029 A21 2.01551 0.00013 -0.01302 -0.00386 -0.01904 1.99647 A22 1.83286 -0.00014 0.00312 -0.00126 0.00150 1.83435 A23 1.89560 0.00019 0.01005 0.00292 0.01303 1.90863 A24 1.85549 0.00034 0.00881 0.00102 0.01078 1.86628 A25 1.95839 -0.00026 0.00551 0.00133 0.01190 1.97030 A26 1.94917 0.00003 0.00486 0.00405 0.01142 1.96059 A27 1.98036 -0.00067 -0.02658 -0.02107 -0.06458 1.91578 A28 1.90607 -0.00028 -0.00170 -0.00222 -0.00522 1.90085 A29 1.77233 0.00019 -0.00281 0.00570 0.00837 1.78070 A30 1.88831 0.00103 0.02110 0.01290 0.03930 1.92761 A31 2.15075 -0.00109 -0.04815 -0.01986 -0.08360 2.06714 A32 1.81122 0.00015 -0.00214 -0.00856 -0.02179 1.78944 A33 1.83529 -0.00329 0.01238 -0.01800 -0.00722 1.82808 A34 1.84832 0.00372 -0.05106 0.04895 0.00209 1.85041 D1 -0.00670 0.00011 -0.00188 0.00477 0.00292 -0.00378 D2 3.12479 0.00010 -0.00271 0.00645 0.00365 3.12844 D3 3.14075 0.00005 -0.00408 0.00225 -0.00179 3.13896 D4 -0.01095 0.00004 -0.00491 0.00393 -0.00107 -0.01201 D5 0.01724 -0.00003 0.00603 -0.00373 0.00234 0.01958 D6 -3.12658 -0.00008 0.00538 -0.00535 -0.00004 -3.12662 D7 -3.13019 0.00003 0.00822 -0.00121 0.00704 -3.12315 D8 0.00917 -0.00002 0.00757 -0.00283 0.00466 0.01383 D9 -0.01933 -0.00005 -0.00693 0.00251 -0.00439 -0.02372 D10 3.07203 0.00010 -0.01548 0.00821 -0.00771 3.06431 D11 3.13236 -0.00004 -0.00609 0.00084 -0.00510 3.12725 D12 -0.05947 0.00011 -0.01464 0.00653 -0.00843 -0.06790 D13 0.03468 -0.00009 0.01159 -0.01073 0.00081 0.03549 D14 -3.10857 -0.00004 0.01244 -0.00045 0.01247 -3.09610 D15 -3.05467 -0.00022 0.02006 -0.01687 0.00312 -3.05155 D16 0.08527 -0.00016 0.02091 -0.00659 0.01478 0.10005 D17 -1.48235 0.00008 -0.06515 -0.03161 -0.09709 -1.57945 D18 0.53688 -0.00039 -0.06545 -0.03228 -0.09776 0.43912 D19 2.65730 -0.00039 -0.06254 -0.03349 -0.09461 2.56270 D20 1.60737 0.00022 -0.07368 -0.02559 -0.09981 1.50756 D21 -2.65658 -0.00025 -0.07398 -0.02626 -0.10048 -2.75706 D22 -0.53616 -0.00025 -0.07107 -0.02748 -0.09733 -0.63348 D23 -0.02451 0.00017 -0.00754 0.01189 0.00451 -0.01999 D24 3.11757 0.00018 -0.01039 0.01467 0.00456 3.12213 D25 3.11868 0.00011 -0.00832 0.00201 -0.00708 3.11159 D26 -0.02243 0.00013 -0.01117 0.00479 -0.00704 -0.02947 D27 2.61429 0.00066 0.09385 0.06008 0.15166 2.76595 D28 -1.52203 0.00013 0.09922 0.06118 0.16248 -1.35955 D29 0.61782 0.00101 0.11116 0.06558 0.17446 0.79228 D30 -0.52893 0.00071 0.09467 0.07019 0.16329 -0.36564 D31 1.61794 0.00018 0.10004 0.07129 0.17411 1.79205 D32 -2.52540 0.00107 0.11198 0.07568 0.18609 -2.33931 D33 -0.00167 -0.00010 -0.00132 -0.00457 -0.00602 -0.00769 D34 -3.14103 -0.00006 -0.00066 -0.00295 -0.00363 3.13853 D35 3.13944 -0.00011 0.00154 -0.00735 -0.00606 3.13338 D36 0.00008 -0.00007 0.00219 -0.00573 -0.00367 -0.00359 D37 0.30309 -0.00059 0.00316 0.00261 0.00249 0.30558 D38 2.24071 0.00235 -0.04920 0.04651 -0.00591 2.23480 D39 -1.84719 -0.00103 0.01488 0.00171 0.01611 -1.83109 D40 0.09042 0.00191 -0.03748 0.04561 0.00771 0.09813 D41 2.47175 -0.00113 0.00272 0.00132 0.00287 2.47462 D42 -1.87382 0.00181 -0.04964 0.04523 -0.00553 -1.87935 D43 -0.83740 -0.00132 -0.18377 -0.09251 -0.27028 -1.10768 D44 -2.94250 -0.00081 -0.17495 -0.08725 -0.25859 3.08210 D45 1.33574 -0.00098 -0.17965 -0.09224 -0.27232 1.06341 D46 0.37207 0.00125 0.12110 0.05605 0.17057 0.54264 D47 -1.55599 0.00345 0.12789 0.06128 0.18625 -1.36975 Item Value Threshold Converged? Maximum Force 0.010449 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.339077 0.001800 NO RMS Displacement 0.085149 0.001200 NO Predicted change in Energy=-1.696137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002988 -1.105121 -0.169206 2 6 0 -1.693745 -1.580880 -0.135994 3 6 0 -0.616533 -0.688354 0.027944 4 6 0 -0.872935 0.687881 0.128718 5 6 0 -2.195860 1.159256 0.108771 6 6 0 -3.257304 0.267596 -0.034818 7 1 0 0.984031 -1.397826 1.240383 8 1 0 -3.832272 -1.799135 -0.298653 9 1 0 -1.503279 -2.648621 -0.228483 10 6 0 0.764621 -1.226923 0.159959 11 6 0 0.267696 1.657440 0.244910 12 1 0 -2.392107 2.226717 0.205531 13 1 0 -4.282259 0.633704 -0.047281 14 1 0 -0.010202 2.691589 -0.060000 15 1 0 0.694283 1.686731 1.270836 16 1 0 0.864267 -2.223878 -0.316417 17 8 0 1.278305 1.329017 -0.705388 18 16 0 2.064591 -0.159000 -0.561623 19 8 0 3.055001 0.006886 0.516892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393401 0.000000 3 C 2.430582 1.408498 0.000000 4 C 2.800132 2.427155 1.403538 0.000000 5 C 2.419944 2.796494 2.431968 1.404537 0.000000 6 C 1.402530 2.423184 2.809173 2.426644 1.393678 7 H 4.238978 3.016357 2.129592 3.005710 4.234492 8 H 1.089094 2.155781 3.417818 3.889161 3.405278 9 H 2.152912 1.088531 2.166730 3.414259 3.885014 10 C 3.783921 2.501287 1.488311 2.519730 3.802751 11 C 4.301234 3.805136 2.516284 1.501528 2.517108 12 H 3.408042 3.886148 3.417870 2.163747 1.089655 13 H 2.162155 3.407735 3.897569 3.414294 2.157224 14 H 4.835669 4.592830 3.435023 2.189696 2.674626 15 H 4.851594 4.284756 2.983965 2.181354 3.159359 16 H 4.028517 2.643752 2.160830 3.419701 4.581567 17 O 4.953987 4.198189 2.863210 2.394707 3.572324 18 S 5.170057 4.040791 2.795752 3.134140 4.509841 19 O 6.197299 5.049540 3.768632 4.005385 5.391295 6 7 8 9 10 6 C 0.000000 7 H 4.731669 0.000000 8 H 2.161383 5.072125 0.000000 9 H 3.408582 3.147819 2.480072 0.000000 10 C 4.295045 1.115645 4.655016 2.704715 0.000000 11 C 3.799414 3.292227 5.390094 4.680023 2.928089 12 H 2.155107 5.060290 4.305318 4.974665 4.679170 13 H 1.088449 5.789559 2.486842 4.304557 5.382924 14 H 4.052166 4.404862 5.901845 5.547567 4.000433 15 H 4.397012 3.098285 5.924885 5.086502 3.119034 16 H 4.824323 1.766447 4.715740 2.406951 1.109407 17 O 4.706170 3.362781 6.005728 4.877115 2.746912 18 S 5.364893 2.439165 6.126352 4.363357 1.830591 19 O 6.341731 2.604913 7.166684 5.327778 2.625933 11 12 13 14 15 11 C 0.000000 12 H 2.720327 0.000000 13 H 4.672847 2.484810 0.000000 14 H 1.113400 2.441328 4.741890 0.000000 15 H 1.111467 3.309420 5.254737 1.810294 0.000000 16 H 3.966815 5.539332 5.892787 4.999226 4.223877 17 O 1.425573 3.886845 5.642379 1.983275 2.091532 18 S 2.679325 5.112956 6.416808 3.561214 2.939791 19 O 3.250750 5.890295 7.385565 4.115326 2.993877 16 17 18 19 16 H 0.000000 17 O 3.598026 0.000000 18 S 2.400963 1.689114 0.000000 19 O 3.235742 2.529555 1.473644 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018386 -0.902409 -0.126914 2 6 0 -1.750886 -1.477237 -0.059217 3 6 0 -0.610606 -0.667484 0.107896 4 6 0 -0.760973 0.726277 0.176748 5 6 0 -2.042687 1.298072 0.122133 6 6 0 -3.167541 0.488391 -0.024352 7 1 0 0.908298 -1.473027 1.364556 8 1 0 -3.896702 -1.532747 -0.258668 9 1 0 -1.642407 -2.558220 -0.127095 10 6 0 0.721949 -1.308406 0.276973 11 6 0 0.449356 1.606905 0.295844 12 1 0 -2.157026 2.379314 0.194176 13 1 0 -4.160549 0.932360 -0.063693 14 1 0 0.258127 2.652817 -0.034551 15 1 0 0.858749 1.624658 1.329014 16 1 0 0.752178 -2.319875 -0.177783 17 8 0 1.447991 1.181373 -0.628228 18 16 0 2.113547 -0.359668 -0.440252 19 8 0 3.094661 -0.248278 0.653655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4224642 0.6883937 0.5673634 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1270857016 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004675 -0.001833 0.001025 Ang= 0.59 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) = -0.783725439018E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-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 -0.000383747 0.001364807 -0.000169930 2 6 0.000775349 0.000374586 -0.000265384 3 6 0.001320166 -0.002824376 0.000546406 4 6 -0.002074135 0.001737831 0.001710101 5 6 0.001084370 -0.000280363 -0.000664364 6 6 -0.000080180 -0.001465373 -0.000231381 7 1 0.000621892 0.000346964 -0.001150859 8 1 0.000029131 -0.000059340 0.000225468 9 1 -0.000065222 0.000096995 0.000024721 10 6 -0.002295506 -0.001130892 0.000350825 11 6 -0.001635028 0.003933269 0.001572385 12 1 0.000029436 -0.000085512 -0.000258639 13 1 0.000057775 0.000034099 0.000000646 14 1 -0.000094443 -0.000902468 0.001304791 15 1 0.000061367 -0.000455762 -0.002069667 16 1 0.000019053 0.000937229 0.000853962 17 8 0.001138145 -0.004076289 -0.002393809 18 16 0.005469557 0.006421750 0.004755221 19 8 -0.003977979 -0.003967155 -0.004140493 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421750 RMS 0.002013251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006150408 RMS 0.001026230 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.79D-03 DEPred=-1.70D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 3.3485D+00 2.1779D+00 Trust test= 1.05D+00 RLast= 7.26D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00815 0.01398 0.01560 0.01640 Eigenvalues --- 0.02026 0.02044 0.02075 0.02127 0.02130 Eigenvalues --- 0.02163 0.04130 0.05779 0.06501 0.06624 Eigenvalues --- 0.07117 0.10556 0.11365 0.11496 0.11945 Eigenvalues --- 0.12578 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.18401 0.21123 0.21999 0.22444 0.22802 Eigenvalues --- 0.23851 0.24587 0.29102 0.30556 0.30922 Eigenvalues --- 0.31486 0.32292 0.33119 0.34839 0.34858 Eigenvalues --- 0.34948 0.35032 0.36895 0.40097 0.40789 Eigenvalues --- 0.43444 0.44233 0.45886 0.46352 0.46828 Eigenvalues --- 0.55541 RFO step: Lambda=-6.49575217D-04 EMin= 4.17236928D-03 Quartic linear search produced a step of 0.07618. Iteration 1 RMS(Cart)= 0.01712746 RMS(Int)= 0.00028556 Iteration 2 RMS(Cart)= 0.00025058 RMS(Int)= 0.00018028 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 0.00018 0.00025 0.00025 0.00053 2.63368 R2 2.65040 -0.00124 -0.00002 -0.00293 -0.00289 2.64751 R3 2.05809 -0.00001 0.00000 -0.00006 -0.00006 2.05803 R4 2.66167 -0.00074 -0.00032 -0.00172 -0.00206 2.65961 R5 2.05703 -0.00011 -0.00005 -0.00031 -0.00035 2.05667 R6 2.65230 0.00160 0.00034 0.00447 0.00479 2.65710 R7 2.81250 -0.00131 0.00046 -0.00396 -0.00337 2.80913 R8 2.65419 -0.00103 -0.00036 -0.00240 -0.00280 2.65139 R9 2.83748 0.00045 0.00034 0.00369 0.00393 2.84140 R10 2.63367 0.00031 0.00023 0.00063 0.00089 2.63456 R11 2.05915 -0.00011 -0.00003 -0.00038 -0.00042 2.05873 R12 2.05687 -0.00004 0.00001 -0.00016 -0.00015 2.05672 R13 2.10826 -0.00105 0.00030 -0.00251 -0.00221 2.10606 R14 2.09648 -0.00121 0.00008 -0.00298 -0.00289 2.09358 R15 3.45931 0.00096 0.00087 0.00948 0.01048 3.46980 R16 2.10402 -0.00117 0.00030 -0.00264 -0.00234 2.10169 R17 2.10037 -0.00190 -0.00022 -0.00562 -0.00584 2.09453 R18 2.69394 0.00285 0.00080 0.00974 0.01036 2.70431 R19 3.19196 -0.00109 0.00263 -0.00464 -0.00206 3.18990 R20 2.78478 -0.00615 -0.00059 -0.01178 -0.01237 2.77241 A1 2.09702 0.00017 0.00018 0.00027 0.00046 2.09748 A2 2.09522 -0.00014 -0.00010 -0.00052 -0.00062 2.09459 A3 2.09095 -0.00003 -0.00008 0.00025 0.00016 2.09111 A4 2.10020 0.00013 -0.00036 0.00059 0.00017 2.10037 A5 2.09128 -0.00011 0.00009 -0.00062 -0.00050 2.09078 A6 2.09167 -0.00002 0.00027 0.00004 0.00035 2.09202 A7 2.08287 -0.00037 0.00018 -0.00067 -0.00051 2.08237 A8 2.08375 -0.00026 0.00125 -0.00108 0.00040 2.08414 A9 2.11529 0.00065 -0.00144 0.00240 0.00067 2.11596 A10 2.09454 -0.00011 0.00022 -0.00080 -0.00053 2.09401 A11 2.09432 -0.00058 -0.00266 -0.00113 -0.00438 2.08994 A12 2.09428 0.00068 0.00244 0.00174 0.00449 2.09877 A13 2.09914 0.00008 -0.00035 0.00080 0.00035 2.09949 A14 2.09110 -0.00004 0.00011 -0.00043 -0.00028 2.09082 A15 2.09294 -0.00004 0.00024 -0.00036 -0.00007 2.09287 A16 2.09204 0.00010 0.00014 0.00022 0.00035 2.09239 A17 2.09308 0.00000 -0.00007 0.00023 0.00015 2.09323 A18 2.09806 -0.00010 -0.00006 -0.00045 -0.00051 2.09755 A19 1.90058 0.00084 -0.00059 0.00419 0.00358 1.90416 A20 1.95029 -0.00050 0.00030 0.00069 0.00108 1.95137 A21 1.99647 0.00065 -0.00145 0.00321 0.00163 1.99811 A22 1.83435 -0.00007 0.00011 -0.00253 -0.00244 1.83192 A23 1.90863 -0.00103 0.00099 -0.00650 -0.00552 1.90311 A24 1.86628 0.00001 0.00082 0.00019 0.00107 1.86735 A25 1.97030 0.00008 0.00091 0.00147 0.00263 1.97292 A26 1.96059 0.00021 0.00087 0.00016 0.00115 1.96174 A27 1.91578 -0.00023 -0.00492 -0.00222 -0.00801 1.90777 A28 1.90085 -0.00016 -0.00040 -0.00192 -0.00239 1.89847 A29 1.78070 0.00115 0.00064 0.01086 0.01183 1.79253 A30 1.92761 -0.00101 0.00299 -0.00776 -0.00456 1.92305 A31 2.06714 0.00096 -0.00637 0.00763 0.00037 2.06751 A32 1.78944 -0.00049 -0.00166 -0.00429 -0.00651 1.78293 A33 1.82808 -0.00260 -0.00055 -0.01688 -0.01746 1.81062 A34 1.85041 0.00314 0.00016 0.03837 0.03872 1.88913 D1 -0.00378 0.00015 0.00022 0.00586 0.00609 0.00231 D2 3.12844 0.00020 0.00028 0.00766 0.00793 3.13637 D3 3.13896 0.00010 -0.00014 0.00438 0.00424 -3.13998 D4 -0.01201 0.00016 -0.00008 0.00617 0.00608 -0.00593 D5 0.01958 -0.00010 0.00018 -0.00573 -0.00555 0.01403 D6 -3.12662 -0.00012 0.00000 -0.00641 -0.00644 -3.13306 D7 -3.12315 -0.00006 0.00054 -0.00425 -0.00371 -3.12686 D8 0.01383 -0.00008 0.00035 -0.00494 -0.00459 0.00924 D9 -0.02372 0.00003 -0.00033 0.00438 0.00403 -0.01968 D10 3.06431 0.00047 -0.00059 0.01809 0.01748 3.08180 D11 3.12725 -0.00002 -0.00039 0.00258 0.00219 3.12945 D12 -0.06790 0.00042 -0.00064 0.01630 0.01565 -0.05226 D13 0.03549 -0.00025 0.00006 -0.01471 -0.01465 0.02084 D14 -3.09610 0.00016 0.00095 0.00705 0.00797 -3.08813 D15 -3.05155 -0.00066 0.00024 -0.02856 -0.02834 -3.07989 D16 0.10005 -0.00026 0.00113 -0.00680 -0.00572 0.09433 D17 -1.57945 -0.00031 -0.00740 -0.01274 -0.02015 -1.59959 D18 0.43912 -0.00017 -0.00745 -0.01288 -0.02032 0.41880 D19 2.56270 -0.00006 -0.00721 -0.00969 -0.01682 2.54587 D20 1.50756 0.00010 -0.00760 0.00114 -0.00647 1.50109 D21 -2.75706 0.00024 -0.00765 0.00099 -0.00664 -2.76370 D22 -0.63348 0.00035 -0.00741 0.00418 -0.00314 -0.63663 D23 -0.01999 0.00028 0.00034 0.01491 0.01528 -0.00472 D24 3.12213 0.00031 0.00035 0.01644 0.01682 3.13895 D25 3.11159 -0.00014 -0.00054 -0.00686 -0.00751 3.10408 D26 -0.02947 -0.00010 -0.00054 -0.00533 -0.00596 -0.03543 D27 2.76595 0.00027 0.01155 0.01128 0.02268 2.78862 D28 -1.35955 0.00028 0.01238 0.00998 0.02243 -1.33712 D29 0.79228 -0.00104 0.01329 -0.00152 0.01160 0.80388 D30 -0.36564 0.00068 0.01244 0.03305 0.04539 -0.32025 D31 1.79205 0.00069 0.01326 0.03175 0.04514 1.83719 D32 -2.33931 -0.00063 0.01418 0.02025 0.03431 -2.30500 D33 -0.00769 -0.00010 -0.00046 -0.00463 -0.00512 -0.01280 D34 3.13853 -0.00008 -0.00028 -0.00394 -0.00423 3.13430 D35 3.13338 -0.00013 -0.00046 -0.00616 -0.00666 3.12671 D36 -0.00359 -0.00011 -0.00028 -0.00548 -0.00578 -0.00937 D37 0.30558 -0.00044 0.00019 0.00035 0.00043 0.30601 D38 2.23480 0.00192 -0.00045 0.03483 0.03424 2.26904 D39 -1.83109 -0.00121 0.00123 -0.00243 -0.00119 -1.83228 D40 0.09813 0.00115 0.00059 0.03205 0.03262 0.13075 D41 2.47462 -0.00063 0.00022 0.00355 0.00375 2.47836 D42 -1.87935 0.00173 -0.00042 0.03803 0.03756 -1.84179 D43 -1.10768 0.00045 -0.02059 0.00308 -0.01728 -1.12496 D44 3.08210 -0.00016 -0.01970 -0.00345 -0.02299 3.05911 D45 1.06341 -0.00015 -0.02075 -0.00363 -0.02444 1.03898 D46 0.54264 0.00008 0.01299 -0.00251 0.01007 0.55271 D47 -1.36975 0.00205 0.01419 0.00464 0.01874 -1.35100 Item Value Threshold Converged? Maximum Force 0.006150 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.077424 0.001800 NO RMS Displacement 0.017140 0.001200 NO Predicted change in Energy=-3.524266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001717 -1.105843 -0.169877 2 6 0 -1.691721 -1.579529 -0.126517 3 6 0 -0.617835 -0.685891 0.043689 4 6 0 -0.878521 0.692046 0.145576 5 6 0 -2.200343 1.160547 0.102425 6 6 0 -3.259029 0.265823 -0.046907 7 1 0 0.999459 -1.384005 1.240787 8 1 0 -3.828754 -1.802305 -0.300295 9 1 0 -1.499331 -2.646839 -0.217782 10 6 0 0.764252 -1.219897 0.163843 11 6 0 0.265406 1.661367 0.258155 12 1 0 -2.399073 2.228583 0.184121 13 1 0 -4.284110 0.630598 -0.073333 14 1 0 -0.015147 2.700272 -0.022697 15 1 0 0.709949 1.673999 1.273401 16 1 0 0.861802 -2.218627 -0.305636 17 8 0 1.262794 1.331127 -0.713486 18 16 0 2.060308 -0.150265 -0.576112 19 8 0 3.064924 -0.034085 0.486727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393681 0.000000 3 C 2.429992 1.407406 0.000000 4 C 2.799977 2.428041 1.406075 0.000000 5 C 2.419270 2.796270 2.432512 1.403057 0.000000 6 C 1.400999 2.422420 2.808892 2.426012 1.394147 7 H 4.251676 3.024930 2.129800 3.006041 4.243742 8 H 1.089063 2.155629 3.416827 3.889018 3.404760 9 H 2.152702 1.088344 2.165807 3.415492 3.884602 10 C 3.782445 2.499089 1.486527 2.520825 3.802513 11 C 4.302877 3.805487 2.517088 1.503605 2.520911 12 H 3.406888 3.885687 3.418580 2.162062 1.089435 13 H 2.160805 3.407047 3.897231 3.413170 2.157271 14 H 4.840224 4.597649 3.440020 2.192419 2.676096 15 H 4.856648 4.279397 2.973934 2.181618 3.178776 16 H 4.022871 2.638373 2.158850 3.421159 4.578434 17 O 4.941698 4.188748 2.859797 2.394085 3.562040 18 S 5.167421 4.040130 2.800624 3.141183 4.509078 19 O 6.195475 5.038862 3.766144 4.024227 5.412751 6 7 8 9 10 6 C 0.000000 7 H 4.744977 0.000000 8 H 2.160080 5.085425 0.000000 9 H 3.407247 3.156917 2.479164 0.000000 10 C 4.294015 1.114478 4.652990 2.702889 0.000000 11 C 3.802926 3.283092 5.391756 4.679899 2.925649 12 H 2.155301 5.071228 4.304265 4.974012 4.679642 13 H 1.088370 5.805311 2.485534 4.303191 5.382057 14 H 4.055847 4.393988 5.907102 5.552698 4.001247 15 H 4.413497 3.071851 5.929674 5.076828 3.099790 16 H 4.818784 1.762658 4.708998 2.401257 1.107876 17 O 4.693195 3.355663 5.992744 4.868190 2.743351 18 S 5.361766 2.438982 6.122610 4.362604 1.836139 19 O 6.353510 2.580123 7.160223 5.306151 2.608351 11 12 13 14 15 11 C 0.000000 12 H 2.725191 0.000000 13 H 4.676587 2.484592 0.000000 14 H 1.112165 2.438928 4.744487 0.000000 15 H 1.108378 3.340676 5.276647 1.805234 0.000000 16 H 3.965842 5.536320 5.886634 5.004464 4.203445 17 O 1.431058 3.875615 5.627493 1.996216 2.090674 18 S 2.683223 5.111062 6.412033 3.569221 2.927816 19 O 3.280869 5.921697 7.400254 4.150067 3.013688 16 17 18 19 16 H 0.000000 17 O 3.595538 0.000000 18 S 2.405762 1.688024 0.000000 19 O 3.202156 2.559685 1.467098 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011793 -0.912943 -0.134223 2 6 0 -1.741737 -1.481320 -0.055143 3 6 0 -0.608078 -0.666610 0.123336 4 6 0 -0.767688 0.728428 0.197086 5 6 0 -2.049925 1.292513 0.118047 6 6 0 -3.168929 0.475971 -0.039223 7 1 0 0.928508 -1.460842 1.365971 8 1 0 -3.885489 -1.548584 -0.270879 9 1 0 -1.627362 -2.561393 -0.124814 10 6 0 0.727831 -1.299087 0.281708 11 6 0 0.442584 1.612394 0.318218 12 1 0 -2.170376 2.373608 0.178004 13 1 0 -4.163344 0.914993 -0.093507 14 1 0 0.245675 2.664005 0.014487 15 1 0 0.866344 1.610289 1.342389 16 1 0 0.760343 -2.310534 -0.169186 17 8 0 1.432012 1.192000 -0.626361 18 16 0 2.114365 -0.341598 -0.447774 19 8 0 3.103273 -0.281006 0.634246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4180829 0.6882892 0.5672553 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0795452125 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002555 -0.000324 -0.001372 Ang= -0.33 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) = -0.788038604261E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614766 0.000655892 -0.000197207 2 6 0.000676044 0.000157385 -0.000100747 3 6 0.000858784 -0.000900632 0.000053849 4 6 0.000010879 0.001003461 0.000049998 5 6 0.001093527 0.000158928 -0.000066198 6 6 -0.000445945 -0.000792719 -0.000071580 7 1 0.000660622 0.000319508 -0.000607493 8 1 -0.000018797 -0.000132582 0.000133454 9 1 -0.000054442 -0.000045762 0.000054556 10 6 -0.001577542 -0.000487698 0.000226250 11 6 -0.001306928 0.001354561 -0.000077544 12 1 -0.000086366 0.000039799 -0.000040590 13 1 -0.000007301 0.000116941 -0.000020239 14 1 0.000359095 -0.001258446 0.000373231 15 1 0.000313216 -0.000314105 -0.000794760 16 1 0.000195461 0.000468968 0.000410836 17 8 0.000539300 -0.002959327 0.000648621 18 16 0.000043646 0.003629081 0.000851128 19 8 -0.000638487 -0.001013254 -0.000825565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629081 RMS 0.000856856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528724 RMS 0.000433908 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 Update second derivatives using D2CorX and points 7 8 DE= -4.31D-04 DEPred=-3.52D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.6628D+00 4.0829D-01 Trust test= 1.22D+00 RLast= 1.36D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00777 0.01369 0.01569 0.01635 Eigenvalues --- 0.02027 0.02039 0.02076 0.02125 0.02130 Eigenvalues --- 0.02159 0.04103 0.05445 0.06113 0.06615 Eigenvalues --- 0.07132 0.10222 0.11114 0.11493 0.11622 Eigenvalues --- 0.11990 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.18345 0.20932 0.21999 0.22445 0.22771 Eigenvalues --- 0.23829 0.24643 0.28844 0.30831 0.30979 Eigenvalues --- 0.31327 0.31607 0.33127 0.34843 0.34860 Eigenvalues --- 0.34949 0.35033 0.37212 0.40044 0.40789 Eigenvalues --- 0.43094 0.44692 0.45898 0.46818 0.47338 Eigenvalues --- 0.55728 RFO step: Lambda=-9.09316101D-05 EMin= 4.39402005D-03 Quartic linear search produced a step of 0.38519. Iteration 1 RMS(Cart)= 0.01249654 RMS(Int)= 0.00012801 Iteration 2 RMS(Cart)= 0.00013309 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63368 0.00062 0.00020 0.00173 0.00193 2.63561 R2 2.64751 -0.00037 -0.00111 -0.00017 -0.00128 2.64622 R3 2.05803 0.00008 -0.00002 0.00034 0.00031 2.05834 R4 2.65961 -0.00017 -0.00079 0.00014 -0.00066 2.65896 R5 2.05667 0.00003 -0.00014 0.00024 0.00011 2.05678 R6 2.65710 0.00027 0.00185 -0.00011 0.00174 2.65884 R7 2.80913 -0.00073 -0.00130 -0.00168 -0.00297 2.80616 R8 2.65139 -0.00052 -0.00108 -0.00072 -0.00180 2.64959 R9 2.84140 -0.00101 0.00151 -0.00401 -0.00250 2.83890 R10 2.63456 0.00057 0.00034 0.00153 0.00187 2.63642 R11 2.05873 0.00005 -0.00016 0.00032 0.00016 2.05890 R12 2.05672 0.00005 -0.00006 0.00022 0.00016 2.05688 R13 2.10606 -0.00049 -0.00085 -0.00071 -0.00156 2.10450 R14 2.09358 -0.00058 -0.00111 -0.00104 -0.00215 2.09143 R15 3.46980 0.00009 0.00404 0.00158 0.00561 3.47541 R16 2.10169 -0.00136 -0.00090 -0.00463 -0.00553 2.09616 R17 2.09453 -0.00061 -0.00225 -0.00032 -0.00256 2.09197 R18 2.70431 -0.00040 0.00399 -0.00279 0.00120 2.70551 R19 3.18990 -0.00253 -0.00079 -0.00799 -0.00879 3.18111 R20 2.77241 -0.00112 -0.00476 -0.00035 -0.00511 2.76730 A1 2.09748 -0.00005 0.00018 -0.00021 -0.00004 2.09744 A2 2.09459 -0.00006 -0.00024 -0.00054 -0.00078 2.09382 A3 2.09111 0.00011 0.00006 0.00075 0.00082 2.09193 A4 2.10037 0.00009 0.00006 0.00047 0.00052 2.10089 A5 2.09078 -0.00010 -0.00019 -0.00064 -0.00083 2.08994 A6 2.09202 0.00001 0.00013 0.00017 0.00030 2.09232 A7 2.08237 -0.00019 -0.00020 -0.00073 -0.00093 2.08143 A8 2.08414 0.00025 0.00015 0.00197 0.00212 2.08627 A9 2.11596 -0.00005 0.00026 -0.00122 -0.00100 2.11496 A10 2.09401 0.00018 -0.00020 0.00084 0.00061 2.09462 A11 2.08994 -0.00022 -0.00169 -0.00018 -0.00192 2.08802 A12 2.09877 0.00003 0.00173 -0.00045 0.00127 2.10004 A13 2.09949 0.00006 0.00014 0.00016 0.00029 2.09979 A14 2.09082 0.00005 -0.00011 0.00066 0.00055 2.09138 A15 2.09287 -0.00011 -0.00003 -0.00082 -0.00084 2.09202 A16 2.09239 -0.00010 0.00014 -0.00050 -0.00037 2.09203 A17 2.09323 0.00016 0.00006 0.00107 0.00113 2.09437 A18 2.09755 -0.00006 -0.00020 -0.00057 -0.00076 2.09678 A19 1.90416 0.00079 0.00138 0.00509 0.00647 1.91063 A20 1.95137 0.00000 0.00042 0.00282 0.00324 1.95461 A21 1.99811 -0.00005 0.00063 -0.00109 -0.00049 1.99762 A22 1.83192 -0.00006 -0.00094 -0.00035 -0.00132 1.83060 A23 1.90311 -0.00073 -0.00212 -0.00610 -0.00822 1.89489 A24 1.86735 0.00003 0.00041 -0.00063 -0.00021 1.86714 A25 1.97292 0.00000 0.00101 0.00100 0.00203 1.97496 A26 1.96174 0.00030 0.00044 0.00199 0.00240 1.96414 A27 1.90777 0.00002 -0.00308 -0.00056 -0.00366 1.90411 A28 1.89847 0.00009 -0.00092 0.00314 0.00222 1.90068 A29 1.79253 0.00017 0.00456 -0.00156 0.00300 1.79553 A30 1.92305 -0.00062 -0.00176 -0.00455 -0.00631 1.91674 A31 2.06751 0.00074 0.00014 0.00628 0.00639 2.07391 A32 1.78293 -0.00017 -0.00251 -0.00115 -0.00369 1.77924 A33 1.81062 -0.00060 -0.00673 -0.00155 -0.00822 1.80240 A34 1.88913 0.00082 0.01491 0.00601 0.02095 1.91007 D1 0.00231 0.00003 0.00235 -0.00074 0.00160 0.00392 D2 3.13637 0.00002 0.00306 -0.00245 0.00061 3.13698 D3 -3.13998 0.00007 0.00163 0.00308 0.00471 -3.13527 D4 -0.00593 0.00006 0.00234 0.00138 0.00372 -0.00221 D5 0.01403 -0.00003 -0.00214 -0.00060 -0.00274 0.01129 D6 -3.13306 -0.00002 -0.00248 0.00065 -0.00183 -3.13489 D7 -3.12686 -0.00007 -0.00143 -0.00441 -0.00584 -3.13270 D8 0.00924 -0.00006 -0.00177 -0.00316 -0.00494 0.00430 D9 -0.01968 0.00002 0.00155 0.00159 0.00314 -0.01655 D10 3.08180 0.00016 0.00673 0.00203 0.00876 3.09056 D11 3.12945 0.00003 0.00085 0.00330 0.00414 3.13359 D12 -0.05226 0.00017 0.00603 0.00374 0.00976 -0.04249 D13 0.02084 -0.00007 -0.00564 -0.00111 -0.00674 0.01410 D14 -3.08813 -0.00003 0.00307 -0.00854 -0.00550 -3.09362 D15 -3.07989 -0.00021 -0.01092 -0.00163 -0.01254 -3.09242 D16 0.09433 -0.00017 -0.00220 -0.00907 -0.01129 0.08304 D17 -1.59959 -0.00034 -0.00776 -0.00732 -0.01509 -1.61468 D18 0.41880 0.00006 -0.00783 -0.00302 -0.01084 0.40796 D19 2.54587 0.00005 -0.00648 -0.00247 -0.00894 2.53693 D20 1.50109 -0.00021 -0.00249 -0.00685 -0.00935 1.49174 D21 -2.76370 0.00020 -0.00256 -0.00256 -0.00510 -2.76880 D22 -0.63663 0.00019 -0.00121 -0.00201 -0.00321 -0.63983 D23 -0.00472 0.00007 0.00588 -0.00022 0.00566 0.00094 D24 3.13895 0.00005 0.00648 -0.00197 0.00451 -3.13972 D25 3.10408 0.00002 -0.00289 0.00726 0.00435 3.10843 D26 -0.03543 0.00000 -0.00230 0.00551 0.00320 -0.03224 D27 2.78862 -0.00007 0.00873 0.00426 0.01299 2.80162 D28 -1.33712 0.00029 0.00864 0.01080 0.01945 -1.31767 D29 0.80388 -0.00029 0.00447 0.00595 0.01042 0.81430 D30 -0.32025 -0.00003 0.01748 -0.00322 0.01426 -0.30600 D31 1.83719 0.00033 0.01739 0.00332 0.02072 1.85790 D32 -2.30500 -0.00025 0.01322 -0.00153 0.01169 -2.29331 D33 -0.01280 -0.00002 -0.00197 0.00107 -0.00090 -0.01371 D34 3.13430 -0.00002 -0.00163 -0.00018 -0.00182 3.13248 D35 3.12671 0.00000 -0.00257 0.00282 0.00025 3.12696 D36 -0.00937 -0.00001 -0.00223 0.00157 -0.00067 -0.01004 D37 0.30601 0.00005 0.00016 0.01312 0.01328 0.31929 D38 2.26904 0.00067 0.01319 0.01870 0.03189 2.30093 D39 -1.83228 -0.00038 -0.00046 0.01189 0.01144 -1.82084 D40 0.13075 0.00024 0.01257 0.01747 0.03005 0.16080 D41 2.47836 0.00003 0.00144 0.01554 0.01698 2.49534 D42 -1.84179 0.00065 0.01447 0.02112 0.03558 -1.80621 D43 -1.12496 -0.00009 -0.00665 0.00578 -0.00087 -1.12583 D44 3.05911 -0.00020 -0.00886 0.00571 -0.00313 3.05598 D45 1.03898 -0.00012 -0.00941 0.00486 -0.00451 1.03446 D46 0.55271 -0.00004 0.00388 -0.01412 -0.01026 0.54245 D47 -1.35100 0.00042 0.00722 -0.01397 -0.00671 -1.35771 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.054087 0.001800 NO RMS Displacement 0.012512 0.001200 NO Predicted change in Energy=-7.985350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002661 -1.105895 -0.171399 2 6 0 -1.691593 -1.578944 -0.121161 3 6 0 -0.618707 -0.684784 0.049740 4 6 0 -0.881687 0.693831 0.149232 5 6 0 -2.202347 1.161594 0.094892 6 6 0 -3.260956 0.265600 -0.056587 7 1 0 1.013329 -1.367716 1.240477 8 1 0 -3.828666 -1.804542 -0.297999 9 1 0 -1.499150 -2.646768 -0.206795 10 6 0 0.763846 -1.214036 0.166065 11 6 0 0.261281 1.661305 0.269528 12 1 0 -2.402398 2.229920 0.170479 13 1 0 -4.285689 0.631038 -0.089910 14 1 0 -0.016875 2.700752 0.000101 15 1 0 0.712494 1.661394 1.280421 16 1 0 0.864595 -2.215012 -0.295198 17 8 0 1.256527 1.334217 -0.706305 18 16 0 2.055013 -0.142965 -0.587606 19 8 0 3.076954 -0.061913 0.458105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394704 0.000000 3 C 2.430941 1.407059 0.000000 4 C 2.800061 2.427872 1.406995 0.000000 5 C 2.419280 2.796086 2.432913 1.402104 0.000000 6 C 1.400320 2.422687 2.809985 2.426244 1.395136 7 H 4.264988 3.035668 2.132556 3.005308 4.248570 8 H 1.089229 2.156212 3.417399 3.889288 3.405472 9 H 2.153158 1.088401 2.165727 3.415790 3.884472 10 C 3.783140 2.498967 1.484955 2.519527 3.800918 11 C 4.301759 3.803363 2.515317 1.502283 2.519856 12 H 3.406590 3.885581 3.419303 2.161616 1.089520 13 H 2.160958 3.407981 3.898417 3.412970 2.157767 14 H 4.840960 4.597302 3.438971 2.190405 2.674749 15 H 4.854693 4.271283 2.965000 2.181096 3.186154 16 H 4.025063 2.639880 2.158880 3.421752 4.578184 17 O 4.937707 4.185727 2.857353 2.390397 3.554648 18 S 5.165320 4.039389 2.801527 3.141237 4.504752 19 O 6.200636 5.037457 3.769965 4.041954 5.431382 6 7 8 9 10 6 C 0.000000 7 H 4.756008 0.000000 8 H 2.160107 5.099279 0.000000 9 H 3.407112 3.169089 2.478771 0.000000 10 C 4.293940 1.113653 4.653517 2.704237 0.000000 11 C 3.802696 3.268530 5.390904 4.678194 2.920764 12 H 2.155744 5.074946 4.304717 4.973960 4.678242 13 H 1.088455 5.817607 2.486809 4.303775 5.382158 14 H 4.056753 4.376333 5.909001 5.553011 3.995327 15 H 4.418613 3.044274 5.926741 5.065910 3.084238 16 H 4.819807 1.760208 4.711177 2.404479 1.106737 17 O 4.687401 3.339093 5.989800 4.867392 2.738130 18 S 5.358025 2.434545 6.120653 4.364187 1.839110 19 O 6.367203 2.564327 7.162125 5.297575 2.600605 11 12 13 14 15 11 C 0.000000 12 H 2.725495 0.000000 13 H 4.676065 2.484152 0.000000 14 H 1.109239 2.437506 4.744955 0.000000 15 H 1.107022 3.355257 5.284059 1.803182 0.000000 16 H 3.963425 5.536020 5.887917 5.002892 4.187151 17 O 1.431695 3.867656 5.620548 1.996993 2.085688 18 S 2.684688 5.106251 6.407128 3.567191 2.923627 19 O 3.306517 5.946303 7.415458 4.172992 3.039187 16 17 18 19 16 H 0.000000 17 O 3.594391 0.000000 18 S 2.407483 1.683371 0.000000 19 O 3.177709 2.572738 1.464392 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009350 -0.919322 -0.137928 2 6 0 -1.737205 -1.484303 -0.050504 3 6 0 -0.606580 -0.666653 0.131012 4 6 0 -0.771546 0.728772 0.203200 5 6 0 -2.053548 1.289100 0.111538 6 6 0 -3.170489 0.468927 -0.050209 7 1 0 0.945803 -1.444556 1.369062 8 1 0 -3.880654 -1.558952 -0.272545 9 1 0 -1.620463 -2.564487 -0.115243 10 6 0 0.731363 -1.291688 0.286995 11 6 0 0.435345 1.613647 0.334598 12 1 0 -2.177623 2.370159 0.166052 13 1 0 -4.165239 0.906333 -0.112533 14 1 0 0.238771 2.665635 0.042893 15 1 0 0.863405 1.598572 1.355399 16 1 0 0.769622 -2.305022 -0.156352 17 8 0 1.425296 1.199418 -0.613116 18 16 0 2.112418 -0.329016 -0.453460 19 8 0 3.114672 -0.303707 0.613916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206791 0.6879995 0.5668831 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940747943 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001719 -0.000261 -0.000830 Ang= -0.22 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) = -0.789004343077E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 -0.000084616 0.000286554 0.000072524 2 6 0.000235823 0.000274003 -0.000079129 3 6 0.000052541 -0.000649556 -0.000230982 4 6 -0.000294240 0.000236902 0.000097541 5 6 0.000252033 0.000007915 0.000056919 6 6 -0.000082251 -0.000330961 -0.000021636 7 1 0.000215518 0.000124936 -0.000106272 8 1 0.000064006 -0.000040109 -0.000017339 9 1 -0.000036874 0.000006130 0.000002318 10 6 -0.000537549 -0.000160968 0.000226600 11 6 -0.000345084 0.000269947 -0.000064587 12 1 -0.000083937 0.000000605 -0.000023161 13 1 0.000059257 0.000059647 -0.000047158 14 1 0.000121092 -0.000068671 -0.000013228 15 1 0.000108178 -0.000082524 0.000130786 16 1 0.000066704 0.000070447 0.000145097 17 8 0.001104793 -0.001645725 0.000294547 18 16 -0.001542756 0.001468672 -0.001008047 19 8 0.000727362 0.000172756 0.000585207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645725 RMS 0.000463800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790435 RMS 0.000226080 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 7 8 9 DE= -9.66D-05 DEPred=-7.99D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 3.6628D+00 2.6289D-01 Trust test= 1.21D+00 RLast= 8.76D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00418 0.00638 0.01389 0.01560 0.01640 Eigenvalues --- 0.02027 0.02038 0.02075 0.02125 0.02130 Eigenvalues --- 0.02170 0.04143 0.05616 0.06258 0.06634 Eigenvalues --- 0.07095 0.09828 0.11281 0.11514 0.11588 Eigenvalues --- 0.11931 0.15997 0.15999 0.16000 0.16012 Eigenvalues --- 0.18318 0.20819 0.21999 0.22419 0.22796 Eigenvalues --- 0.23795 0.24642 0.28834 0.30870 0.30965 Eigenvalues --- 0.31525 0.31816 0.33139 0.34844 0.34860 Eigenvalues --- 0.34950 0.35034 0.37671 0.40191 0.41271 Eigenvalues --- 0.42413 0.44788 0.45862 0.46097 0.46951 Eigenvalues --- 0.58530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.53040675D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24241 -0.24241 Iteration 1 RMS(Cart)= 0.00825609 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 0.00001 0.00047 -0.00013 0.00034 2.63595 R2 2.64622 -0.00023 -0.00031 -0.00058 -0.00088 2.64534 R3 2.05834 -0.00002 0.00008 -0.00010 -0.00003 2.05832 R4 2.65896 -0.00033 -0.00016 -0.00094 -0.00110 2.65786 R5 2.05678 -0.00001 0.00003 -0.00006 -0.00003 2.05675 R6 2.65884 0.00022 0.00042 0.00068 0.00109 2.65993 R7 2.80616 -0.00019 -0.00072 -0.00064 -0.00136 2.80480 R8 2.64959 -0.00014 -0.00044 -0.00025 -0.00069 2.64891 R9 2.83890 0.00006 -0.00061 0.00101 0.00041 2.83931 R10 2.63642 0.00006 0.00045 0.00008 0.00053 2.63696 R11 2.05890 0.00001 0.00004 0.00002 0.00006 2.05896 R12 2.05688 -0.00003 0.00004 -0.00014 -0.00010 2.05678 R13 2.10450 -0.00007 -0.00038 -0.00011 -0.00049 2.10401 R14 2.09143 -0.00012 -0.00052 -0.00030 -0.00082 2.09061 R15 3.47541 0.00019 0.00136 0.00122 0.00258 3.47799 R16 2.09616 -0.00009 -0.00134 0.00012 -0.00122 2.09493 R17 2.09197 0.00016 -0.00062 0.00068 0.00006 2.09203 R18 2.70551 0.00016 0.00029 0.00141 0.00171 2.70722 R19 3.18111 -0.00179 -0.00213 -0.00408 -0.00622 3.17489 R20 2.76730 0.00094 -0.00124 0.00177 0.00053 2.76783 A1 2.09744 0.00005 -0.00001 0.00026 0.00025 2.09768 A2 2.09382 -0.00010 -0.00019 -0.00063 -0.00082 2.09300 A3 2.09193 0.00005 0.00020 0.00038 0.00058 2.09250 A4 2.10089 0.00005 0.00013 -0.00003 0.00009 2.10098 A5 2.08994 -0.00006 -0.00020 -0.00023 -0.00043 2.08951 A6 2.09232 0.00001 0.00007 0.00026 0.00034 2.09266 A7 2.08143 -0.00006 -0.00023 -0.00004 -0.00026 2.08117 A8 2.08627 0.00019 0.00051 0.00139 0.00192 2.08819 A9 2.11496 -0.00012 -0.00024 -0.00134 -0.00161 2.11335 A10 2.09462 0.00002 0.00015 0.00005 0.00020 2.09482 A11 2.08802 -0.00014 -0.00047 -0.00127 -0.00176 2.08626 A12 2.10004 0.00012 0.00031 0.00117 0.00149 2.10153 A13 2.09979 -0.00004 0.00007 -0.00027 -0.00021 2.09958 A14 2.09138 0.00011 0.00013 0.00072 0.00086 2.09224 A15 2.09202 -0.00007 -0.00020 -0.00045 -0.00066 2.09137 A16 2.09203 -0.00001 -0.00009 0.00006 -0.00003 2.09200 A17 2.09437 0.00008 0.00028 0.00043 0.00071 2.09507 A18 2.09678 -0.00007 -0.00019 -0.00050 -0.00068 2.09610 A19 1.91063 0.00027 0.00157 0.00185 0.00343 1.91406 A20 1.95461 0.00003 0.00078 0.00090 0.00169 1.95630 A21 1.99762 -0.00014 -0.00012 -0.00171 -0.00186 1.99575 A22 1.83060 -0.00004 -0.00032 0.00001 -0.00033 1.83027 A23 1.89489 -0.00014 -0.00199 -0.00098 -0.00297 1.89193 A24 1.86714 0.00001 -0.00005 -0.00001 -0.00005 1.86709 A25 1.97496 0.00008 0.00049 0.00129 0.00180 1.97675 A26 1.96414 0.00003 0.00058 -0.00039 0.00018 1.96432 A27 1.90411 -0.00006 -0.00089 -0.00086 -0.00176 1.90235 A28 1.90068 0.00001 0.00054 0.00036 0.00089 1.90157 A29 1.79553 -0.00002 0.00073 -0.00047 0.00026 1.79579 A30 1.91674 -0.00005 -0.00153 0.00004 -0.00148 1.91526 A31 2.07391 0.00025 0.00155 0.00183 0.00336 2.07727 A32 1.77924 0.00017 -0.00090 -0.00025 -0.00119 1.77805 A33 1.80240 0.00014 -0.00199 -0.00023 -0.00221 1.80019 A34 1.91007 -0.00022 0.00508 -0.00024 0.00485 1.91492 D1 0.00392 0.00001 0.00039 0.00033 0.00072 0.00464 D2 3.13698 0.00003 0.00015 0.00113 0.00127 3.13825 D3 -3.13527 -0.00003 0.00114 -0.00155 -0.00040 -3.13567 D4 -0.00221 -0.00001 0.00090 -0.00075 0.00015 -0.00206 D5 0.01129 -0.00002 -0.00066 -0.00122 -0.00188 0.00941 D6 -3.13489 -0.00004 -0.00044 -0.00236 -0.00281 -3.13770 D7 -3.13270 0.00001 -0.00142 0.00066 -0.00076 -3.13346 D8 0.00430 -0.00001 -0.00120 -0.00049 -0.00168 0.00262 D9 -0.01655 0.00002 0.00076 0.00075 0.00151 -0.01504 D10 3.09056 0.00005 0.00212 0.00122 0.00335 3.09391 D11 3.13359 0.00000 0.00100 -0.00004 0.00096 3.13455 D12 -0.04249 0.00003 0.00237 0.00043 0.00280 -0.03969 D13 0.01410 -0.00002 -0.00163 -0.00095 -0.00258 0.01152 D14 -3.09362 0.00000 -0.00133 0.00087 -0.00046 -3.09409 D15 -3.09242 -0.00006 -0.00304 -0.00149 -0.00452 -3.09694 D16 0.08304 -0.00004 -0.00274 0.00033 -0.00241 0.08064 D17 -1.61468 -0.00017 -0.00366 -0.00996 -0.01363 -1.62831 D18 0.40796 -0.00002 -0.00263 -0.00828 -0.01090 0.39707 D19 2.53693 -0.00010 -0.00217 -0.00889 -0.01105 2.52588 D20 1.49174 -0.00014 -0.00227 -0.00945 -0.01172 1.48002 D21 -2.76880 0.00001 -0.00124 -0.00776 -0.00899 -2.77779 D22 -0.63983 -0.00006 -0.00078 -0.00837 -0.00914 -0.64898 D23 0.00094 0.00001 0.00137 0.00007 0.00144 0.00238 D24 -3.13972 0.00003 0.00109 0.00191 0.00300 -3.13672 D25 3.10843 -0.00002 0.00105 -0.00181 -0.00076 3.10767 D26 -0.03224 0.00001 0.00077 0.00003 0.00081 -0.03143 D27 2.80162 -0.00008 0.00315 0.00242 0.00557 2.80718 D28 -1.31767 0.00003 0.00472 0.00361 0.00833 -1.30934 D29 0.81430 -0.00006 0.00253 0.00280 0.00532 0.81962 D30 -0.30600 -0.00005 0.00346 0.00426 0.00772 -0.29828 D31 1.85790 0.00005 0.00502 0.00545 0.01048 1.86838 D32 -2.29331 -0.00003 0.00283 0.00464 0.00747 -2.28584 D33 -0.01371 0.00002 -0.00022 0.00102 0.00080 -0.01291 D34 3.13248 0.00004 -0.00044 0.00216 0.00172 3.13420 D35 3.12696 -0.00001 0.00006 -0.00082 -0.00076 3.12620 D36 -0.01004 0.00001 -0.00016 0.00032 0.00016 -0.00988 D37 0.31929 0.00021 0.00322 0.01137 0.01459 0.33389 D38 2.30093 0.00008 0.00773 0.01095 0.01867 2.31960 D39 -1.82084 0.00006 0.00277 0.01089 0.01367 -1.80717 D40 0.16080 -0.00007 0.00728 0.01046 0.01775 0.17855 D41 2.49534 0.00016 0.00412 0.01135 0.01546 2.51081 D42 -1.80621 0.00003 0.00863 0.01092 0.01955 -1.78666 D43 -1.12583 -0.00007 -0.00021 0.00171 0.00152 -1.12431 D44 3.05598 -0.00012 -0.00076 0.00087 0.00013 3.05611 D45 1.03446 -0.00011 -0.00109 0.00069 -0.00039 1.03407 D46 0.54245 -0.00007 -0.00249 -0.00824 -0.01073 0.53172 D47 -1.35771 -0.00023 -0.00163 -0.00778 -0.00940 -1.36711 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.044314 0.001800 NO RMS Displacement 0.008263 0.001200 NO Predicted change in Energy=-1.626396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003025 -1.105838 -0.173616 2 6 0 -1.691897 -1.578803 -0.119270 3 6 0 -0.619925 -0.684882 0.053820 4 6 0 -0.883796 0.694159 0.153246 5 6 0 -2.203889 1.161775 0.093493 6 6 0 -3.261930 0.265299 -0.061638 7 1 0 1.020489 -1.353434 1.244214 8 1 0 -3.827998 -1.805292 -0.302347 9 1 0 -1.499554 -2.646700 -0.204009 10 6 0 0.763079 -1.210864 0.170407 11 6 0 0.260376 1.660175 0.276489 12 1 0 -2.405041 2.230132 0.166134 13 1 0 -4.286191 0.631335 -0.100728 14 1 0 -0.015191 2.701102 0.012845 15 1 0 0.714934 1.653253 1.285894 16 1 0 0.865649 -2.215281 -0.281849 17 8 0 1.253314 1.334440 -0.703465 18 16 0 2.048872 -0.141595 -0.598194 19 8 0 3.085037 -0.071903 0.434655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394886 0.000000 3 C 2.430657 1.406477 0.000000 4 C 2.799635 2.427684 1.407574 0.000000 5 C 2.419098 2.796100 2.433240 1.401741 0.000000 6 C 1.399852 2.422610 2.810047 2.426029 1.395417 7 H 4.273196 3.044161 2.134235 3.001524 4.248181 8 H 1.089215 2.155863 3.416710 3.888849 3.405571 9 H 2.153046 1.088384 2.165399 3.415864 3.884466 10 C 3.783242 2.499240 1.484234 2.518255 3.799767 11 C 4.301535 3.802495 2.514717 1.502500 2.520811 12 H 3.406128 3.885617 3.420023 2.161843 1.089552 13 H 2.160925 3.408140 3.898437 3.412439 2.157561 14 H 4.843006 4.598520 3.439807 2.191349 2.677019 15 H 4.854479 4.267728 2.960866 2.181442 3.191065 16 H 4.026067 2.640564 2.159104 3.422676 4.579023 17 O 4.934786 4.183603 2.856600 2.389802 3.552070 18 S 5.160590 4.035875 2.800493 3.140651 4.501464 19 O 6.205119 5.039511 3.774589 4.051873 5.441607 6 7 8 9 10 6 C 0.000000 7 H 4.760741 0.000000 8 H 2.160028 5.109193 0.000000 9 H 3.406754 3.181273 2.477760 0.000000 10 C 4.293437 1.113395 4.653476 2.705793 0.000000 11 C 3.803505 3.255166 5.390669 4.677328 2.916647 12 H 2.155622 5.073308 4.304524 4.973972 4.677334 13 H 1.088403 5.823146 2.487518 4.303665 5.381667 14 H 4.059557 4.362129 5.911382 5.554219 3.991743 15 H 4.422409 3.022460 5.926405 5.060964 3.074052 16 H 4.820651 1.759438 4.711564 2.405486 1.106304 17 O 4.684275 3.327511 5.986531 4.865923 2.735426 18 S 5.353323 2.433227 6.114983 4.361451 1.840475 19 O 6.375265 2.561263 7.165045 5.296786 2.599720 11 12 13 14 15 11 C 0.000000 12 H 2.727907 0.000000 13 H 4.676759 2.483161 0.000000 14 H 1.108592 2.440634 4.747449 0.000000 15 H 1.107055 3.364654 5.289450 1.803254 0.000000 16 H 3.961976 5.537129 5.888759 5.003354 4.176851 17 O 1.432598 3.865491 5.616383 1.997491 2.085436 18 S 2.685174 5.103589 6.401399 3.565761 2.924151 19 O 3.317201 5.959230 7.424027 4.180777 3.052566 16 17 18 19 16 H 0.000000 17 O 3.595632 0.000000 18 S 2.408374 1.680081 0.000000 19 O 3.167512 2.574554 1.464675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007492 -0.921806 -0.141471 2 6 0 -1.734996 -1.485382 -0.047429 3 6 0 -0.606401 -0.666667 0.137390 4 6 0 -0.773633 0.729150 0.208057 5 6 0 -2.055322 1.287930 0.108478 6 6 0 -3.170626 0.466000 -0.058009 7 1 0 0.954097 -1.428359 1.378207 8 1 0 -3.876965 -1.563273 -0.279045 9 1 0 -1.617275 -2.565559 -0.110189 10 6 0 0.732545 -1.287098 0.296260 11 6 0 0.433254 1.613766 0.343654 12 1 0 -2.181514 2.368973 0.158920 13 1 0 -4.165031 0.902891 -0.128055 14 1 0 0.238727 2.666724 0.056578 15 1 0 0.862559 1.592680 1.363861 16 1 0 0.773816 -2.304164 -0.137078 17 8 0 1.423000 1.201109 -0.606322 18 16 0 2.108754 -0.325442 -0.457804 19 8 0 3.122943 -0.310884 0.598833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4225538 0.6879300 0.5668640 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0999671373 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000344 -0.000199 -0.000316 Ang= -0.06 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) = -0.789244082738E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000123348 0.000067879 -0.000006766 2 6 0.000133401 0.000053013 -0.000105963 3 6 -0.000019097 -0.000203328 -0.000139712 4 6 -0.000049542 0.000281733 0.000037536 5 6 0.000224934 0.000060769 -0.000002354 6 6 -0.000075343 -0.000095544 -0.000001493 7 1 -0.000002096 0.000053150 0.000023811 8 1 0.000004723 -0.000024521 -0.000005297 9 1 -0.000009272 -0.000024086 0.000008889 10 6 0.000039291 -0.000051312 0.000176102 11 6 -0.000145606 -0.000253827 -0.000097738 12 1 -0.000016890 -0.000012370 0.000041408 13 1 0.000006841 0.000022216 0.000003158 14 1 0.000011411 0.000078134 -0.000076757 15 1 0.000008337 -0.000019708 0.000124038 16 1 0.000013885 -0.000077885 0.000082557 17 8 0.000604337 -0.000590959 0.000338194 18 16 -0.001098978 0.000426104 -0.000766655 19 8 0.000493013 0.000310542 0.000367041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098978 RMS 0.000255614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879859 RMS 0.000136099 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 7 8 9 10 DE= -2.40D-05 DEPred=-1.63D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 3.6628D+00 1.7001D-01 Trust test= 1.47D+00 RLast= 5.67D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00283 0.00485 0.01422 0.01567 0.01651 Eigenvalues --- 0.02027 0.02045 0.02098 0.02126 0.02134 Eigenvalues --- 0.02173 0.04134 0.05853 0.06582 0.06871 Eigenvalues --- 0.07122 0.10476 0.11335 0.11416 0.11890 Eigenvalues --- 0.12568 0.15948 0.16000 0.16000 0.16007 Eigenvalues --- 0.18325 0.20610 0.22000 0.22329 0.22901 Eigenvalues --- 0.23730 0.24629 0.29342 0.30818 0.31142 Eigenvalues --- 0.31658 0.31874 0.33454 0.34845 0.34866 Eigenvalues --- 0.34952 0.35039 0.36459 0.38003 0.40920 Eigenvalues --- 0.41950 0.44258 0.45196 0.45930 0.47135 Eigenvalues --- 0.56134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.59019224D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08872 -1.20277 0.11405 Iteration 1 RMS(Cart)= 0.01304320 RMS(Int)= 0.00010559 Iteration 2 RMS(Cart)= 0.00012696 RMS(Int)= 0.00002659 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63595 0.00012 0.00015 0.00081 0.00097 2.63693 R2 2.64534 0.00000 -0.00082 0.00024 -0.00056 2.64477 R3 2.05832 0.00001 -0.00006 0.00016 0.00010 2.05841 R4 2.65786 -0.00004 -0.00112 0.00021 -0.00092 2.65694 R5 2.05675 0.00002 -0.00005 0.00015 0.00010 2.05685 R6 2.65993 0.00015 0.00099 0.00028 0.00126 2.66119 R7 2.80480 0.00005 -0.00114 -0.00002 -0.00117 2.80362 R8 2.64891 -0.00013 -0.00054 -0.00076 -0.00131 2.64760 R9 2.83931 -0.00017 0.00073 -0.00164 -0.00089 2.83842 R10 2.63696 0.00010 0.00036 0.00063 0.00100 2.63796 R11 2.05896 -0.00001 0.00005 -0.00006 -0.00001 2.05895 R12 2.05678 0.00000 -0.00013 0.00010 -0.00002 2.05676 R13 2.10401 0.00002 -0.00035 -0.00016 -0.00052 2.10349 R14 2.09061 0.00004 -0.00064 0.00001 -0.00063 2.08998 R15 3.47799 0.00009 0.00217 0.00038 0.00253 3.48052 R16 2.09493 0.00009 -0.00070 -0.00019 -0.00089 2.09404 R17 2.09203 0.00012 0.00036 -0.00031 0.00005 2.09208 R18 2.70722 -0.00006 0.00172 -0.00038 0.00137 2.70858 R19 3.17489 -0.00088 -0.00577 -0.00127 -0.00703 3.16786 R20 2.76783 0.00062 0.00117 -0.00023 0.00093 2.76877 A1 2.09768 -0.00001 0.00027 -0.00009 0.00018 2.09787 A2 2.09300 -0.00002 -0.00080 0.00003 -0.00078 2.09222 A3 2.09250 0.00003 0.00054 0.00006 0.00060 2.09310 A4 2.10098 0.00000 0.00004 -0.00030 -0.00027 2.10071 A5 2.08951 -0.00001 -0.00037 0.00009 -0.00028 2.08924 A6 2.09266 0.00001 0.00034 0.00020 0.00054 2.09321 A7 2.08117 -0.00002 -0.00018 0.00006 -0.00010 2.08107 A8 2.08819 0.00012 0.00185 0.00157 0.00348 2.09167 A9 2.11335 -0.00010 -0.00163 -0.00163 -0.00334 2.11001 A10 2.09482 0.00004 0.00015 0.00036 0.00051 2.09533 A11 2.08626 -0.00002 -0.00169 -0.00096 -0.00271 2.08356 A12 2.10153 -0.00002 0.00148 0.00063 0.00215 2.10369 A13 2.09958 0.00000 -0.00026 -0.00016 -0.00043 2.09915 A14 2.09224 0.00002 0.00087 -0.00006 0.00082 2.09305 A15 2.09137 -0.00001 -0.00062 0.00023 -0.00038 2.09098 A16 2.09200 0.00000 0.00001 0.00010 0.00011 2.09211 A17 2.09507 0.00002 0.00064 0.00002 0.00066 2.09573 A18 2.09610 -0.00002 -0.00065 -0.00012 -0.00078 2.09533 A19 1.91406 0.00007 0.00299 0.00014 0.00315 1.91721 A20 1.95630 0.00005 0.00147 0.00093 0.00243 1.95872 A21 1.99575 -0.00022 -0.00197 -0.00274 -0.00482 1.99093 A22 1.83027 -0.00004 -0.00021 -0.00004 -0.00027 1.83000 A23 1.89193 0.00010 -0.00229 0.00096 -0.00132 1.89061 A24 1.86709 0.00006 -0.00003 0.00100 0.00103 1.86812 A25 1.97675 0.00000 0.00172 -0.00001 0.00173 1.97848 A26 1.96432 0.00000 -0.00007 0.00019 0.00011 1.96443 A27 1.90235 -0.00004 -0.00150 -0.00099 -0.00253 1.89982 A28 1.90157 0.00002 0.00072 0.00055 0.00127 1.90284 A29 1.79579 -0.00005 -0.00006 0.00003 -0.00001 1.79578 A30 1.91526 0.00007 -0.00089 0.00021 -0.00067 1.91459 A31 2.07727 0.00008 0.00293 0.00038 0.00326 2.08053 A32 1.77805 0.00016 -0.00087 -0.00018 -0.00120 1.77684 A33 1.80019 0.00024 -0.00147 0.00085 -0.00060 1.79959 A34 1.91492 -0.00035 0.00289 -0.00177 0.00114 1.91606 D1 0.00464 -0.00001 0.00060 -0.00037 0.00024 0.00488 D2 3.13825 -0.00002 0.00132 -0.00205 -0.00073 3.13752 D3 -3.13567 0.00000 -0.00098 0.00208 0.00111 -3.13457 D4 -0.00206 -0.00001 -0.00026 0.00040 0.00014 -0.00192 D5 0.00941 0.00001 -0.00174 0.00149 -0.00024 0.00917 D6 -3.13770 0.00001 -0.00285 0.00233 -0.00052 -3.13822 D7 -3.13346 0.00000 -0.00016 -0.00096 -0.00112 -3.13458 D8 0.00262 0.00000 -0.00127 -0.00013 -0.00139 0.00122 D9 -0.01504 -0.00001 0.00128 -0.00118 0.00009 -0.01495 D10 3.09391 -0.00002 0.00265 -0.00121 0.00144 3.09535 D11 3.13455 0.00000 0.00057 0.00050 0.00107 3.13561 D12 -0.03969 -0.00001 0.00193 0.00048 0.00241 -0.03728 D13 0.01152 0.00002 -0.00204 0.00163 -0.00040 0.01112 D14 -3.09409 0.00001 0.00012 0.00065 0.00078 -3.09331 D15 -3.09694 0.00003 -0.00349 0.00159 -0.00190 -3.09884 D16 0.08064 0.00002 -0.00133 0.00061 -0.00072 0.07992 D17 -1.62831 -0.00007 -0.01312 -0.01008 -0.02320 -1.65151 D18 0.39707 -0.00005 -0.01063 -0.00949 -0.02009 0.37698 D19 2.52588 -0.00009 -0.01101 -0.00950 -0.02048 2.50540 D20 1.48002 -0.00008 -0.01169 -0.01007 -0.02177 1.45825 D21 -2.77779 -0.00005 -0.00921 -0.00948 -0.01865 -2.79644 D22 -0.64898 -0.00010 -0.00959 -0.00949 -0.01904 -0.66802 D23 0.00238 -0.00001 0.00092 -0.00052 0.00040 0.00278 D24 -3.13672 -0.00003 0.00275 -0.00304 -0.00028 -3.13700 D25 3.10767 -0.00001 -0.00132 0.00044 -0.00090 3.10677 D26 -0.03143 -0.00002 0.00051 -0.00208 -0.00158 -0.03301 D27 2.80718 -0.00003 0.00458 0.00420 0.00877 2.81596 D28 -1.30934 -0.00001 0.00685 0.00509 0.01195 -1.29739 D29 0.81962 0.00005 0.00461 0.00479 0.00939 0.82901 D30 -0.29828 -0.00004 0.00677 0.00322 0.01000 -0.28828 D31 1.86838 -0.00002 0.00905 0.00411 0.01317 1.88155 D32 -2.28584 0.00004 0.00680 0.00381 0.01061 -2.27523 D33 -0.01291 0.00000 0.00098 -0.00104 -0.00007 -0.01298 D34 3.13420 0.00000 0.00208 -0.00188 0.00020 3.13441 D35 3.12620 0.00001 -0.00086 0.00147 0.00061 3.12681 D36 -0.00988 0.00001 0.00025 0.00063 0.00088 -0.00900 D37 0.33389 0.00018 0.01437 0.01202 0.02639 0.36027 D38 2.31960 -0.00007 0.01669 0.01032 0.02700 2.34660 D39 -1.80717 0.00017 0.01357 0.01299 0.02659 -1.78059 D40 0.17855 -0.00007 0.01589 0.01130 0.02720 0.20575 D41 2.51081 0.00014 0.01490 0.01210 0.02701 2.53781 D42 -1.78666 -0.00010 0.01722 0.01041 0.02762 -1.75904 D43 -1.12431 -0.00007 0.00175 0.00023 0.00201 -1.12230 D44 3.05611 -0.00003 0.00049 0.00069 0.00120 3.05731 D45 1.03407 -0.00005 0.00009 -0.00005 0.00005 1.03412 D46 0.53172 -0.00008 -0.01051 -0.00809 -0.01862 0.51310 D47 -1.36711 -0.00030 -0.00947 -0.00835 -0.01781 -1.38492 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.072371 0.001800 NO RMS Displacement 0.013066 0.001200 NO Predicted change in Energy=-1.437117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003543 -1.105515 -0.179982 2 6 0 -1.692319 -1.579052 -0.119990 3 6 0 -0.621522 -0.685560 0.058548 4 6 0 -0.886121 0.694030 0.157853 5 6 0 -2.205056 1.162033 0.092102 6 6 0 -3.262757 0.265303 -0.068548 7 1 0 1.027732 -1.327969 1.253891 8 1 0 -3.827682 -1.805431 -0.311940 9 1 0 -1.500240 -2.647128 -0.203732 10 6 0 0.762346 -1.206460 0.179719 11 6 0 0.259685 1.656756 0.285800 12 1 0 -2.406997 2.230228 0.164863 13 1 0 -4.286509 0.632178 -0.112460 14 1 0 -0.012639 2.700214 0.030918 15 1 0 0.718475 1.639321 1.293193 16 1 0 0.868103 -2.218069 -0.254597 17 8 0 1.248052 1.334120 -0.700834 18 16 0 2.038031 -0.141944 -0.615080 19 8 0 3.096272 -0.079983 0.396358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395401 0.000000 3 C 2.430490 1.405991 0.000000 4 C 2.799280 2.427768 1.408241 0.000000 5 C 2.419377 2.796682 2.433579 1.401049 0.000000 6 C 1.399554 2.422925 2.810056 2.425585 1.395946 7 H 4.284466 3.057657 2.135784 2.992092 4.242732 8 H 1.089266 2.155891 3.416260 3.888546 3.406172 9 H 2.153382 1.088436 2.165338 3.416317 3.885099 10 C 3.784375 2.500806 1.483614 2.515906 3.797750 11 C 4.300669 3.800716 2.512890 1.502027 2.521352 12 H 3.406166 3.886196 3.420679 2.161716 1.089548 13 H 2.161050 3.408726 3.898436 3.411676 2.157554 14 H 4.844951 4.599588 3.440198 2.191770 2.678886 15 H 4.853636 4.262269 2.953813 2.181123 3.196475 16 H 4.029018 2.642390 2.160007 3.424579 4.581441 17 O 4.929418 4.179681 2.855008 2.387834 3.547156 18 S 5.151237 4.028140 2.796876 3.137984 4.494914 19 O 6.212216 5.044248 3.781909 4.063919 5.453371 6 7 8 9 10 6 C 0.000000 7 H 4.763996 0.000000 8 H 2.160167 5.123947 0.000000 9 H 3.406904 3.202419 2.477327 0.000000 10 C 4.292922 1.113121 4.654981 2.709586 0.000000 11 C 3.803854 3.230430 5.389861 4.675511 2.908939 12 H 2.155861 5.064001 4.304908 4.974603 4.675016 13 H 1.088390 5.826684 2.488424 4.304123 5.381161 14 H 4.062259 4.336391 5.913792 5.555365 3.985579 15 H 4.426338 2.983621 5.925395 5.053427 3.056177 16 H 4.823459 1.758777 4.714229 2.407432 1.105970 17 O 4.678627 3.310017 5.980894 4.863184 2.732367 18 S 5.344427 2.433190 6.104562 4.354827 1.841812 19 O 6.385344 2.563531 7.170774 5.298893 2.600595 11 12 13 14 15 11 C 0.000000 12 H 2.730328 0.000000 13 H 4.677206 2.482586 0.000000 14 H 1.108119 2.443722 4.750083 0.000000 15 H 1.107082 3.375037 5.295286 1.803707 0.000000 16 H 3.959353 5.539817 5.891871 5.004671 4.159026 17 O 1.433321 3.861583 5.609837 1.997752 2.085604 18 S 2.685037 5.098410 6.391533 3.563765 2.925002 19 O 3.327869 5.972992 7.434482 4.186690 3.068263 16 17 18 19 16 H 0.000000 17 O 3.600213 0.000000 18 S 2.410182 1.676361 0.000000 19 O 3.155930 2.572827 1.465169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004775 -0.924230 -0.148405 2 6 0 -1.732047 -1.486789 -0.044318 3 6 0 -0.606081 -0.666787 0.147014 4 6 0 -0.775570 0.729605 0.214147 5 6 0 -2.056227 1.287067 0.104196 6 6 0 -3.169823 0.463279 -0.068844 7 1 0 0.962583 -1.398720 1.398069 8 1 0 -3.872375 -1.567444 -0.289991 9 1 0 -1.613389 -2.567119 -0.103496 10 6 0 0.734182 -1.280432 0.315073 11 6 0 0.431364 1.612418 0.355698 12 1 0 -2.184428 2.367984 0.152128 13 1 0 -4.163794 0.899724 -0.147133 14 1 0 0.239690 2.667041 0.074700 15 1 0 0.861661 1.583107 1.375314 16 1 0 0.779769 -2.305410 -0.097854 17 8 0 1.419736 1.202019 -0.597772 18 16 0 2.101580 -0.323552 -0.463950 19 8 0 3.135121 -0.315410 0.574533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258388 0.6881470 0.5671594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1358818689 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000323 -0.000329 Ang= 0.05 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) = -0.789449725495E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041899 -0.000025781 0.000053413 2 6 -0.000006655 0.000026140 -0.000039595 3 6 -0.000241319 -0.000021209 -0.000112012 4 6 -0.000018061 -0.000002106 0.000058289 5 6 -0.000157273 -0.000013680 0.000022611 6 6 0.000057410 0.000032592 -0.000018491 7 1 -0.000143858 -0.000017844 0.000087835 8 1 -0.000000219 0.000029471 -0.000040739 9 1 0.000010896 0.000020258 -0.000021833 10 6 0.000441673 0.000015231 0.000071963 11 6 0.000173723 -0.000333463 -0.000098172 12 1 0.000011960 -0.000009472 0.000015185 13 1 -0.000011398 -0.000024530 0.000013217 14 1 -0.000054812 0.000210291 -0.000079850 15 1 -0.000020767 0.000085226 0.000095808 16 1 -0.000028916 -0.000125097 0.000054397 17 8 0.000015663 0.000685792 0.000198914 18 16 -0.000198249 -0.000741532 -0.000321967 19 8 0.000128304 0.000209713 0.000061026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741532 RMS 0.000180391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467465 RMS 0.000087916 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 7 8 9 10 11 DE= -2.06D-05 DEPred=-1.44D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 3.6628D+00 2.7612D-01 Trust test= 1.43D+00 RLast= 9.20D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00466 0.01412 0.01564 0.01632 Eigenvalues --- 0.02032 0.02047 0.02093 0.02131 0.02133 Eigenvalues --- 0.02181 0.04095 0.05668 0.06230 0.06633 Eigenvalues --- 0.07145 0.10751 0.11104 0.11419 0.11760 Eigenvalues --- 0.12217 0.15999 0.16000 0.16004 0.16048 Eigenvalues --- 0.18261 0.21076 0.22000 0.22194 0.22779 Eigenvalues --- 0.23681 0.24664 0.29126 0.30804 0.31019 Eigenvalues --- 0.31622 0.32055 0.32992 0.34846 0.34864 Eigenvalues --- 0.34955 0.35036 0.38015 0.39281 0.41097 Eigenvalues --- 0.42617 0.44683 0.45942 0.47104 0.48951 Eigenvalues --- 0.55888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.13527003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51588 -0.47126 -0.20720 0.16258 Iteration 1 RMS(Cart)= 0.00897957 RMS(Int)= 0.00005700 Iteration 2 RMS(Cart)= 0.00006632 RMS(Int)= 0.00001905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 -0.00005 0.00020 0.00005 0.00025 2.63718 R2 2.64477 -0.00002 -0.00012 -0.00022 -0.00033 2.64444 R3 2.05841 -0.00001 0.00000 -0.00002 -0.00002 2.05840 R4 2.65694 -0.00005 -0.00042 -0.00026 -0.00068 2.65626 R5 2.05685 -0.00002 0.00003 -0.00006 -0.00003 2.05682 R6 2.66119 0.00011 0.00042 0.00019 0.00060 2.66179 R7 2.80362 0.00024 -0.00018 0.00001 -0.00019 2.80344 R8 2.64760 0.00009 -0.00041 0.00016 -0.00026 2.64734 R9 2.83842 0.00015 -0.00004 0.00027 0.00025 2.83867 R10 2.63796 -0.00005 0.00024 0.00007 0.00031 2.63827 R11 2.05895 -0.00001 -0.00003 0.00000 -0.00003 2.05892 R12 2.05676 0.00000 -0.00004 0.00003 -0.00001 2.05675 R13 2.10349 0.00005 -0.00003 -0.00021 -0.00024 2.10325 R14 2.08998 0.00009 -0.00001 -0.00010 -0.00011 2.08987 R15 3.48052 0.00000 0.00051 -0.00022 0.00027 3.48079 R16 2.09404 0.00023 0.00038 -0.00006 0.00032 2.09436 R17 2.09208 0.00008 0.00045 -0.00023 0.00022 2.09230 R18 2.70858 -0.00005 0.00059 -0.00030 0.00030 2.70889 R19 3.16786 0.00047 -0.00247 0.00043 -0.00204 3.16582 R20 2.76877 0.00014 0.00134 -0.00070 0.00064 2.76941 A1 2.09787 0.00002 0.00011 0.00003 0.00014 2.09801 A2 2.09222 0.00001 -0.00031 0.00009 -0.00022 2.09199 A3 2.09310 -0.00003 0.00020 -0.00012 0.00008 2.09318 A4 2.10071 0.00001 -0.00022 -0.00001 -0.00024 2.10046 A5 2.08924 0.00001 -0.00003 0.00007 0.00005 2.08928 A6 2.09321 -0.00002 0.00025 -0.00005 0.00020 2.09340 A7 2.08107 0.00001 0.00009 0.00014 0.00024 2.08131 A8 2.09167 -0.00003 0.00154 0.00043 0.00201 2.09368 A9 2.11001 0.00003 -0.00163 -0.00056 -0.00224 2.10777 A10 2.09533 -0.00005 0.00017 -0.00021 -0.00003 2.09530 A11 2.08356 0.00003 -0.00116 0.00008 -0.00112 2.08244 A12 2.10369 0.00002 0.00097 0.00012 0.00112 2.10481 A13 2.09915 -0.00001 -0.00028 0.00002 -0.00026 2.09888 A14 2.09305 -0.00001 0.00037 -0.00001 0.00037 2.09342 A15 2.09098 0.00002 -0.00009 -0.00002 -0.00010 2.09088 A16 2.09211 0.00002 0.00012 0.00003 0.00015 2.09226 A17 2.09573 -0.00004 0.00019 -0.00012 0.00006 2.09580 A18 2.09533 0.00002 -0.00031 0.00010 -0.00021 2.09511 A19 1.91721 -0.00009 0.00073 0.00000 0.00075 1.91796 A20 1.95872 0.00001 0.00080 0.00050 0.00133 1.96005 A21 1.99093 -0.00012 -0.00249 -0.00142 -0.00400 1.98694 A22 1.83000 -0.00003 0.00006 -0.00033 -0.00027 1.82974 A23 1.89061 0.00020 0.00053 0.00072 0.00125 1.89186 A24 1.86812 0.00005 0.00056 0.00064 0.00125 1.86937 A25 1.97848 0.00001 0.00064 -0.00031 0.00034 1.97882 A26 1.96443 0.00000 -0.00032 0.00054 0.00023 1.96466 A27 1.89982 -0.00003 -0.00079 0.00092 0.00011 1.89992 A28 1.90284 -0.00003 0.00033 -0.00014 0.00019 1.90303 A29 1.79578 -0.00005 -0.00048 -0.00037 -0.00084 1.79494 A30 1.91459 0.00009 0.00061 -0.00075 -0.00013 1.91446 A31 2.08053 -0.00008 0.00079 0.00188 0.00261 2.08314 A32 1.77684 0.00009 -0.00007 0.00041 0.00022 1.77707 A33 1.79959 0.00015 0.00093 0.00000 0.00094 1.80053 A34 1.91606 -0.00024 -0.00260 0.00026 -0.00232 1.91374 D1 0.00488 -0.00001 -0.00011 -0.00029 -0.00040 0.00448 D2 3.13752 0.00000 -0.00042 0.00043 0.00002 3.13754 D3 -3.13457 -0.00002 -0.00021 -0.00072 -0.00093 -3.13550 D4 -0.00192 -0.00001 -0.00052 0.00001 -0.00052 -0.00244 D5 0.00917 0.00001 0.00024 0.00025 0.00048 0.00965 D6 -3.13822 0.00001 -0.00010 0.00026 0.00016 -3.13806 D7 -3.13458 0.00002 0.00034 0.00068 0.00102 -3.13356 D8 0.00122 0.00002 0.00001 0.00069 0.00069 0.00192 D9 -0.01495 -0.00001 -0.00040 -0.00019 -0.00059 -0.01554 D10 3.09535 -0.00004 -0.00053 0.00005 -0.00049 3.09486 D11 3.13561 -0.00002 -0.00008 -0.00092 -0.00101 3.13461 D12 -0.03728 -0.00004 -0.00022 -0.00068 -0.00090 -0.03818 D13 0.01112 0.00003 0.00077 0.00072 0.00150 0.01262 D14 -3.09331 0.00003 0.00127 0.00112 0.00240 -3.09091 D15 -3.09884 0.00006 0.00086 0.00046 0.00131 -3.09753 D16 0.07992 0.00006 0.00136 0.00086 0.00221 0.08214 D17 -1.65151 0.00003 -0.01012 -0.00575 -0.01588 -1.66739 D18 0.37698 -0.00007 -0.00909 -0.00585 -0.01493 0.36205 D19 2.50540 -0.00008 -0.00960 -0.00568 -0.01526 2.49014 D20 1.45825 0.00000 -0.01023 -0.00549 -0.01572 1.44253 D21 -2.79644 -0.00009 -0.00919 -0.00559 -0.01477 -2.81121 D22 -0.66802 -0.00010 -0.00971 -0.00543 -0.01511 -0.68312 D23 0.00278 -0.00003 -0.00065 -0.00077 -0.00142 0.00136 D24 -3.13700 -0.00002 -0.00075 -0.00009 -0.00084 -3.13784 D25 3.10677 -0.00003 -0.00120 -0.00117 -0.00239 3.10439 D26 -0.03301 -0.00002 -0.00130 -0.00049 -0.00180 -0.03481 D27 2.81596 0.00000 0.00266 -0.00050 0.00216 2.81812 D28 -1.29739 -0.00003 0.00337 -0.00049 0.00288 -1.29452 D29 0.82901 0.00006 0.00339 -0.00044 0.00293 0.83195 D30 -0.28828 0.00000 0.00318 -0.00009 0.00309 -0.28519 D31 1.88155 -0.00003 0.00389 -0.00009 0.00381 1.88536 D32 -2.27523 0.00006 0.00391 -0.00004 0.00387 -2.27136 D33 -0.01298 0.00001 0.00015 0.00029 0.00043 -0.01255 D34 3.13441 0.00001 0.00048 0.00028 0.00075 3.13516 D35 3.12681 -0.00001 0.00024 -0.00039 -0.00016 3.12665 D36 -0.00900 0.00000 0.00057 -0.00040 0.00017 -0.00883 D37 0.36027 0.00010 0.01210 0.00884 0.02095 0.38122 D38 2.34660 -0.00008 0.00958 0.00927 0.01883 2.36544 D39 -1.78059 0.00016 0.01247 0.00928 0.02176 -1.75882 D40 0.20575 -0.00002 0.00994 0.00971 0.01965 0.22540 D41 2.53781 0.00008 0.01186 0.00900 0.02087 2.55869 D42 -1.75904 -0.00011 0.00934 0.00943 0.01876 -1.74028 D43 -1.12230 0.00004 0.00125 0.00603 0.00729 -1.11501 D44 3.05731 0.00007 0.00113 0.00615 0.00729 3.06460 D45 1.03412 0.00008 0.00074 0.00682 0.00755 1.04167 D46 0.51310 -0.00007 -0.00842 -0.00929 -0.01773 0.49537 D47 -1.38492 -0.00020 -0.00851 -0.00957 -0.01808 -1.40300 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.052268 0.001800 NO RMS Displacement 0.008991 0.001200 NO Predicted change in Energy=-6.242836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003471 -1.105404 -0.184929 2 6 0 -1.692357 -1.579206 -0.121621 3 6 0 -0.622517 -0.686055 0.061461 4 6 0 -0.887282 0.693789 0.161286 5 6 0 -2.205941 1.161837 0.093290 6 6 0 -3.263098 0.265019 -0.071831 7 1 0 1.030292 -1.310735 1.261931 8 1 0 -3.827033 -1.805136 -0.321308 9 1 0 -1.500046 -2.647116 -0.206726 10 6 0 0.761901 -1.204159 0.187053 11 6 0 0.259566 1.655245 0.290978 12 1 0 -2.408443 2.229832 0.167183 13 1 0 -4.286711 0.631959 -0.118193 14 1 0 -0.011579 2.699799 0.038603 15 1 0 0.719406 1.634752 1.297961 16 1 0 0.869185 -2.221221 -0.233798 17 8 0 1.246981 1.334662 -0.697509 18 16 0 2.030111 -0.144603 -0.626447 19 8 0 3.104348 -0.086183 0.368699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395534 0.000000 3 C 2.430124 1.405630 0.000000 4 C 2.799145 2.427898 1.408558 0.000000 5 C 2.419471 2.797012 2.433711 1.400912 0.000000 6 C 1.399377 2.422988 2.809800 2.425425 1.396112 7 H 4.290315 3.065796 2.136149 2.984398 4.237044 8 H 1.089256 2.155867 3.415813 3.888400 3.406282 9 H 2.153518 1.088420 2.165120 3.416513 3.885412 10 C 3.784990 2.501863 1.483516 2.514493 3.796685 11 C 4.300591 3.800252 2.512456 1.502158 2.522154 12 H 3.406147 3.886510 3.420980 2.161803 1.089532 13 H 2.160923 3.408803 3.898173 3.411459 2.157568 14 H 4.845715 4.600062 3.440607 2.192255 2.680214 15 H 4.854609 4.261612 2.952259 2.181488 3.198834 16 H 4.030496 2.643154 2.160807 3.426157 4.583500 17 O 4.927778 4.178753 2.855583 2.388164 3.546534 18 S 5.143445 4.021157 2.793353 3.136018 4.490985 19 O 6.216974 5.047564 3.787316 4.072406 5.461920 6 7 8 9 10 6 C 0.000000 7 H 4.763939 0.000000 8 H 2.160047 5.132707 0.000000 9 H 3.406916 3.216438 2.477283 0.000000 10 C 4.292565 1.112993 4.655956 2.711750 0.000000 11 C 3.804408 3.214624 5.389752 4.674853 2.905053 12 H 2.155934 5.055590 4.304879 4.974899 4.673732 13 H 1.088384 5.826605 2.488370 4.304146 5.380798 14 H 4.063585 4.320464 5.914530 5.555648 3.982612 15 H 4.428638 2.962068 5.926632 5.052172 3.048825 16 H 4.825286 1.758449 4.715427 2.407359 1.105912 17 O 4.677223 3.299165 5.978752 4.862261 2.731916 18 S 5.337926 2.434230 6.095623 4.347498 1.841955 19 O 6.392321 2.568871 7.174605 5.299994 2.601907 11 12 13 14 15 11 C 0.000000 12 H 2.731987 0.000000 13 H 4.677946 2.482444 0.000000 14 H 1.108290 2.445887 4.751559 0.000000 15 H 1.107198 3.378790 5.298330 1.804064 0.000000 16 H 3.959042 5.542157 5.893833 5.006634 4.151776 17 O 1.433481 3.861495 5.608132 1.997356 2.085735 18 S 2.686253 5.095936 6.384639 3.563904 2.930427 19 O 3.336374 5.982926 7.441811 4.192810 3.084330 16 17 18 19 16 H 0.000000 17 O 3.605837 0.000000 18 S 2.411278 1.675282 0.000000 19 O 3.149181 2.570100 1.465508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002485 -0.926241 -0.153706 2 6 0 -1.729682 -1.487651 -0.042760 3 6 0 -0.605894 -0.666439 0.153474 4 6 0 -0.776887 0.730217 0.217883 5 6 0 -2.057483 1.286304 0.102147 6 6 0 -3.169375 0.460957 -0.075694 7 1 0 0.965708 -1.376835 1.413846 8 1 0 -3.868549 -1.570460 -0.299968 9 1 0 -1.609693 -2.567877 -0.100817 10 6 0 0.735208 -1.275711 0.329688 11 6 0 0.429914 1.613079 0.361635 12 1 0 -2.187319 2.367070 0.148701 13 1 0 -4.163368 0.896370 -0.159191 14 1 0 0.239028 2.668013 0.080594 15 1 0 0.859182 1.583143 1.381791 16 1 0 0.783229 -2.306756 -0.067401 17 8 0 1.419662 1.203628 -0.591054 18 16 0 2.095940 -0.324107 -0.467594 19 8 0 3.143693 -0.317883 0.557047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267288 0.6883090 0.5672679 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1347331676 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 -0.000188 -0.000215 Ang= 0.04 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) = -0.789558005983E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.000041952 -0.000093339 0.000009350 2 6 -0.000047346 -0.000053579 -0.000053888 3 6 -0.000163171 0.000147631 -0.000024777 4 6 0.000044595 0.000005356 0.000044219 5 6 -0.000107463 -0.000033680 -0.000031233 6 6 0.000066143 0.000115442 0.000004081 7 1 -0.000114285 -0.000030493 0.000071972 8 1 -0.000017682 0.000020181 -0.000015813 9 1 0.000010673 0.000006277 -0.000004541 10 6 0.000374682 0.000058144 -0.000000804 11 6 0.000191155 -0.000317668 -0.000065344 12 1 0.000030885 -0.000006382 0.000015815 13 1 -0.000024799 -0.000023146 0.000024822 14 1 -0.000074367 0.000127832 -0.000027985 15 1 -0.000049333 0.000064120 -0.000003095 16 1 -0.000024337 -0.000084087 0.000055208 17 8 -0.000445795 0.001088406 0.000076944 18 16 0.000435941 -0.001004237 0.000075047 19 8 -0.000127445 0.000013220 -0.000149979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088406 RMS 0.000232608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004839 RMS 0.000112969 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 7 8 9 10 11 12 DE= -1.08D-05 DEPred=-6.24D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.6628D+00 2.0772D-01 Trust test= 1.73D+00 RLast= 6.92D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00462 0.01336 0.01584 0.01613 Eigenvalues --- 0.02027 0.02038 0.02098 0.02126 0.02134 Eigenvalues --- 0.02190 0.04019 0.05275 0.06111 0.06621 Eigenvalues --- 0.07148 0.10097 0.11132 0.11431 0.11682 Eigenvalues --- 0.11945 0.15999 0.16000 0.16001 0.16065 Eigenvalues --- 0.18236 0.21071 0.22000 0.22322 0.22762 Eigenvalues --- 0.23677 0.24666 0.28891 0.30904 0.31116 Eigenvalues --- 0.31584 0.31911 0.32972 0.34847 0.34866 Eigenvalues --- 0.34955 0.35037 0.38007 0.40506 0.42316 Eigenvalues --- 0.43102 0.44821 0.45950 0.47164 0.52503 Eigenvalues --- 0.64507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.24428868D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08312 -1.09811 -0.55300 0.68519 -0.11720 Iteration 1 RMS(Cart)= 0.00988214 RMS(Int)= 0.00006261 Iteration 2 RMS(Cart)= 0.00007856 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 -0.00003 0.00029 -0.00012 0.00017 2.63735 R2 2.64444 0.00006 0.00000 -0.00002 -0.00002 2.64442 R3 2.05840 0.00000 0.00003 -0.00003 0.00000 2.05840 R4 2.65626 0.00005 -0.00018 -0.00032 -0.00050 2.65575 R5 2.05682 0.00000 0.00000 -0.00005 -0.00005 2.05676 R6 2.66179 0.00002 0.00021 -0.00001 0.00021 2.66199 R7 2.80344 0.00020 0.00024 0.00002 0.00025 2.80369 R8 2.64734 0.00003 -0.00008 -0.00021 -0.00030 2.64704 R9 2.83867 0.00001 -0.00024 0.00031 0.00007 2.83874 R10 2.63827 -0.00005 0.00024 -0.00011 0.00013 2.63840 R11 2.05892 -0.00001 -0.00005 -0.00001 -0.00006 2.05886 R12 2.05675 0.00001 0.00006 -0.00001 0.00005 2.05680 R13 2.10325 0.00004 -0.00016 0.00006 -0.00010 2.10315 R14 2.08987 0.00005 0.00010 -0.00015 -0.00005 2.08982 R15 3.48079 -0.00005 -0.00055 0.00008 -0.00048 3.48031 R16 2.09436 0.00015 0.00041 0.00017 0.00058 2.09494 R17 2.09230 -0.00002 -0.00010 0.00000 -0.00010 2.09220 R18 2.70889 -0.00012 -0.00052 0.00021 -0.00031 2.70858 R19 3.16582 0.00100 0.00040 0.00179 0.00218 3.16801 R20 2.76941 -0.00019 -0.00022 0.00003 -0.00019 2.76921 A1 2.09801 -0.00001 0.00001 0.00009 0.00010 2.09811 A2 2.09199 0.00003 0.00015 -0.00014 0.00001 2.09200 A3 2.09318 -0.00002 -0.00016 0.00005 -0.00011 2.09307 A4 2.10046 -0.00001 -0.00025 -0.00026 -0.00051 2.09996 A5 2.08928 0.00002 0.00020 0.00004 0.00025 2.08953 A6 2.09340 -0.00001 0.00005 0.00021 0.00026 2.09366 A7 2.08131 0.00002 0.00030 0.00023 0.00053 2.08184 A8 2.09368 -0.00008 0.00128 0.00083 0.00213 2.09581 A9 2.10777 0.00007 -0.00158 -0.00107 -0.00267 2.10510 A10 2.09530 -0.00003 -0.00008 0.00002 -0.00007 2.09523 A11 2.08244 0.00006 -0.00040 -0.00111 -0.00151 2.08093 A12 2.10481 -0.00004 0.00048 0.00106 0.00156 2.10636 A13 2.09888 0.00002 -0.00013 -0.00019 -0.00032 2.09856 A14 2.09342 -0.00004 -0.00004 0.00015 0.00011 2.09353 A15 2.09088 0.00002 0.00017 0.00005 0.00022 2.09110 A16 2.09226 0.00001 0.00013 0.00010 0.00024 2.09250 A17 2.09580 -0.00003 -0.00021 0.00003 -0.00018 2.09561 A18 2.09511 0.00002 0.00008 -0.00013 -0.00005 2.09506 A19 1.91796 -0.00009 -0.00042 0.00038 -0.00002 1.91795 A20 1.96005 -0.00001 0.00082 0.00050 0.00134 1.96139 A21 1.98694 -0.00003 -0.00326 -0.00112 -0.00442 1.98252 A22 1.82974 -0.00003 -0.00025 -0.00034 -0.00060 1.82914 A23 1.89186 0.00014 0.00210 0.00020 0.00230 1.89416 A24 1.86937 0.00003 0.00134 0.00043 0.00178 1.87115 A25 1.97882 -0.00002 -0.00044 0.00017 -0.00026 1.97856 A26 1.96466 -0.00001 0.00042 0.00017 0.00059 1.96525 A27 1.89992 0.00001 0.00073 -0.00113 -0.00040 1.89952 A28 1.90303 -0.00002 -0.00005 -0.00020 -0.00025 1.90278 A29 1.79494 -0.00002 -0.00071 0.00020 -0.00050 1.79444 A30 1.91446 0.00007 -0.00003 0.00082 0.00078 1.91524 A31 2.08314 -0.00011 0.00162 -0.00106 0.00053 2.08366 A32 1.77707 -0.00004 0.00050 -0.00081 -0.00035 1.77672 A33 1.80053 0.00003 0.00132 -0.00040 0.00093 1.80146 A34 1.91374 -0.00003 -0.00283 0.00066 -0.00216 1.91158 D1 0.00448 0.00000 -0.00065 0.00047 -0.00019 0.00429 D2 3.13754 -0.00002 -0.00063 0.00018 -0.00044 3.13710 D3 -3.13550 0.00000 -0.00024 -0.00025 -0.00050 -3.13600 D4 -0.00244 -0.00001 -0.00021 -0.00054 -0.00075 -0.00319 D5 0.00965 0.00002 0.00128 -0.00019 0.00108 0.01073 D6 -3.13806 0.00002 0.00156 -0.00048 0.00108 -3.13698 D7 -3.13356 0.00001 0.00087 0.00053 0.00139 -3.13216 D8 0.00192 0.00001 0.00115 0.00024 0.00139 0.00331 D9 -0.01554 -0.00002 -0.00113 -0.00027 -0.00140 -0.01694 D10 3.09486 -0.00004 -0.00142 -0.00041 -0.00184 3.09303 D11 3.13461 -0.00001 -0.00116 0.00002 -0.00115 3.13346 D12 -0.03818 -0.00003 -0.00145 -0.00013 -0.00158 -0.03976 D13 0.01262 0.00003 0.00231 -0.00020 0.00211 0.01472 D14 -3.09091 0.00002 0.00221 0.00058 0.00279 -3.08812 D15 -3.09753 0.00005 0.00255 -0.00009 0.00246 -3.09507 D16 0.08214 0.00004 0.00245 0.00069 0.00314 0.08527 D17 -1.66739 0.00004 -0.01088 -0.00629 -0.01717 -1.68456 D18 0.36205 -0.00005 -0.01095 -0.00617 -0.01711 0.34494 D19 2.49014 -0.00005 -0.01100 -0.00606 -0.01706 2.47308 D20 1.44253 0.00002 -0.01114 -0.00642 -0.01755 1.42498 D21 -2.81121 -0.00008 -0.01121 -0.00629 -0.01749 -2.82871 D22 -0.68312 -0.00007 -0.01126 -0.00618 -0.01744 -0.70057 D23 0.00136 -0.00002 -0.00170 0.00047 -0.00123 0.00013 D24 -3.13784 -0.00002 -0.00208 0.00067 -0.00140 -3.13924 D25 3.10439 0.00000 -0.00163 -0.00036 -0.00199 3.10240 D26 -0.03481 -0.00001 -0.00201 -0.00016 -0.00216 -0.03697 D27 2.81812 0.00004 0.00057 0.00366 0.00423 2.82235 D28 -1.29452 -0.00001 0.00048 0.00367 0.00415 -1.29036 D29 0.83195 0.00007 0.00123 0.00403 0.00525 0.83720 D30 -0.28519 0.00003 0.00049 0.00447 0.00495 -0.28024 D31 1.88536 -0.00002 0.00040 0.00447 0.00487 1.89023 D32 -2.27136 0.00007 0.00115 0.00483 0.00597 -2.26539 D33 -0.01255 -0.00001 -0.00010 -0.00028 -0.00037 -0.01292 D34 3.13516 -0.00001 -0.00038 0.00001 -0.00037 3.13479 D35 3.12665 0.00000 0.00028 -0.00048 -0.00020 3.12645 D36 -0.00883 -0.00001 0.00000 -0.00019 -0.00019 -0.00902 D37 0.38122 0.00002 0.01556 0.00639 0.02194 0.40316 D38 2.36544 -0.00001 0.01313 0.00668 0.01980 2.38524 D39 -1.75882 0.00006 0.01675 0.00650 0.02327 -1.73556 D40 0.22540 0.00003 0.01432 0.00680 0.02113 0.24652 D41 2.55869 0.00001 0.01541 0.00659 0.02199 2.58068 D42 -1.74028 -0.00002 0.01297 0.00689 0.01985 -1.72043 D43 -1.11501 0.00005 0.00690 -0.00225 0.00466 -1.11036 D44 3.06460 0.00008 0.00744 -0.00202 0.00542 3.07001 D45 1.04167 0.00008 0.00787 -0.00224 0.00563 1.04730 D46 0.49537 -0.00005 -0.01403 -0.00271 -0.01675 0.47862 D47 -1.40300 -0.00005 -0.01477 -0.00213 -0.01689 -1.41989 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.055334 0.001800 NO RMS Displacement 0.009897 0.001200 NO Predicted change in Energy=-4.217327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003143 -1.105342 -0.190695 2 6 0 -1.692166 -1.579381 -0.124408 3 6 0 -0.623522 -0.686325 0.064001 4 6 0 -0.888356 0.693571 0.164464 5 6 0 -2.206716 1.161674 0.094315 6 6 0 -3.263220 0.264772 -0.075066 7 1 0 1.031729 -1.291071 1.271402 8 1 0 -3.826274 -1.804667 -0.331685 9 1 0 -1.499398 -2.647053 -0.211087 10 6 0 0.761648 -1.201333 0.195467 11 6 0 0.259874 1.653156 0.296200 12 1 0 -2.409540 2.229452 0.169996 13 1 0 -4.286882 0.631481 -0.122791 14 1 0 -0.010763 2.699238 0.048306 15 1 0 0.721622 1.628603 1.302162 16 1 0 0.870603 -2.224626 -0.209479 17 8 0 1.244293 1.335814 -0.696076 18 16 0 2.021727 -0.148339 -0.638362 19 8 0 3.111794 -0.092548 0.339418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395624 0.000000 3 C 2.429617 1.405364 0.000000 4 C 2.799027 2.428141 1.408667 0.000000 5 C 2.419688 2.797496 2.433623 1.400755 0.000000 6 C 1.399366 2.423128 2.809258 2.425124 1.396182 7 H 4.295628 3.074250 2.136210 2.975036 4.229541 8 H 1.089256 2.155954 3.415388 3.888280 3.406409 9 H 2.153726 1.088392 2.165015 3.416750 3.885868 10 C 3.785761 2.503287 1.483649 2.512794 3.795421 11 C 4.300426 3.799561 2.511468 1.502195 2.523168 12 H 3.406364 3.886966 3.420942 2.161704 1.089502 13 H 2.160822 3.408880 3.897654 3.411210 2.157622 14 H 4.846265 4.600383 3.440604 2.192341 2.681124 15 H 4.855610 4.260590 2.949804 2.181895 3.201886 16 H 4.032252 2.644119 2.161845 3.427775 4.585761 17 O 4.924974 4.177075 2.855783 2.387718 3.544645 18 S 5.134742 4.013107 2.789281 3.133995 4.486945 19 O 6.220870 5.050133 3.792231 4.080416 5.469890 6 7 8 9 10 6 C 0.000000 7 H 4.762375 0.000000 8 H 2.159968 5.141388 0.000000 9 H 3.407095 3.231574 2.477601 0.000000 10 C 4.292111 1.112939 4.657352 2.714355 0.000000 11 C 3.804950 3.196130 5.389563 4.673776 2.900005 12 H 2.156105 5.044751 4.304989 4.975327 4.671977 13 H 1.088410 5.824741 2.488094 4.304259 5.380349 14 H 4.064520 4.301781 5.915038 5.555731 3.979036 15 H 4.431225 2.936257 5.927913 5.050157 3.038900 16 H 4.827387 1.757981 4.717198 2.407354 1.105885 17 O 4.674448 3.288872 5.975455 4.860688 2.732199 18 S 5.330913 2.435802 6.085770 4.338717 1.841702 19 O 6.398460 2.575213 7.177641 5.300156 2.602559 11 12 13 14 15 11 C 0.000000 12 H 2.733829 0.000000 13 H 4.678928 2.482669 0.000000 14 H 1.108596 2.447374 4.752903 0.000000 15 H 1.107146 3.383341 5.301873 1.804107 0.000000 16 H 3.958016 5.544560 5.896144 5.008762 4.141814 17 O 1.433318 3.859944 5.605234 1.997047 2.086113 18 S 2.687548 5.093473 6.377498 3.565280 2.934865 19 O 3.344069 5.992122 7.448374 4.198711 3.098735 16 17 18 19 16 H 0.000000 17 O 3.612915 0.000000 18 S 2.412466 1.676438 0.000000 19 O 3.141653 2.569051 1.465405 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 -2.999583 -0.928672 -0.159576 2 6 0 -1.726669 -1.488692 -0.041957 3 6 0 -0.605463 -0.665795 0.160000 4 6 0 -0.778091 0.730891 0.221711 5 6 0 -2.058660 1.285398 0.100135 6 6 0 -3.168587 0.458303 -0.082345 7 1 0 0.967987 -1.351990 1.431528 8 1 0 -3.864106 -1.573826 -0.310752 9 1 0 -1.604945 -2.568749 -0.099025 10 6 0 0.736701 -1.270133 0.345969 11 6 0 0.428712 1.613386 0.368056 12 1 0 -2.190080 2.365976 0.145896 13 1 0 -4.162883 0.892255 -0.170078 14 1 0 0.237777 2.669116 0.088840 15 1 0 0.857666 1.581874 1.388241 16 1 0 0.787320 -2.307923 -0.032729 17 8 0 1.418089 1.206253 -0.585766 18 16 0 2.090064 -0.325330 -0.471113 19 8 0 3.151922 -0.319949 0.538758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268852 0.6886327 0.5675230 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1399227575 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000326 -0.000207 -0.000268 Ang= 0.05 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) = -0.789640673720E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025621 -0.000067710 -0.000028519 2 6 -0.000059829 -0.000076422 -0.000016966 3 6 -0.000000666 0.000074577 0.000046903 4 6 0.000037268 -0.000012373 0.000090284 5 6 -0.000079137 -0.000010596 -0.000025631 6 6 0.000029991 0.000084811 0.000002607 7 1 -0.000025322 -0.000021939 0.000012181 8 1 -0.000016127 0.000009728 0.000007932 9 1 0.000008746 0.000000552 -0.000001890 10 6 0.000067884 0.000051128 -0.000051503 11 6 0.000081651 -0.000081470 -0.000126138 12 1 0.000021308 0.000004041 -0.000004172 13 1 -0.000016343 -0.000014647 0.000012909 14 1 -0.000050765 0.000030662 0.000024550 15 1 -0.000032935 0.000018605 -0.000051831 16 1 -0.000010512 -0.000016254 0.000034868 17 8 -0.000399011 0.000833434 0.000056879 18 16 0.000541049 -0.000722135 0.000163216 19 8 -0.000122870 -0.000083991 -0.000145678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833434 RMS 0.000179739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864132 RMS 0.000094054 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 7 8 9 10 11 12 13 DE= -8.27D-06 DEPred=-4.22D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 3.6628D+00 2.2145D-01 Trust test= 1.96D+00 RLast= 7.38D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00474 0.01332 0.01587 0.01616 Eigenvalues --- 0.02019 0.02040 0.02099 0.02120 0.02135 Eigenvalues --- 0.02196 0.04028 0.05341 0.06153 0.06622 Eigenvalues --- 0.07105 0.09533 0.11185 0.11443 0.11568 Eigenvalues --- 0.11898 0.15996 0.15999 0.16000 0.16030 Eigenvalues --- 0.18206 0.20730 0.22000 0.22436 0.22833 Eigenvalues --- 0.23681 0.24641 0.28712 0.30900 0.31122 Eigenvalues --- 0.31514 0.31903 0.32982 0.34848 0.34865 Eigenvalues --- 0.34955 0.35037 0.37914 0.40403 0.42356 Eigenvalues --- 0.43269 0.44817 0.45856 0.46653 0.48297 Eigenvalues --- 0.59902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.47486859D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64331 -0.60487 -0.42658 0.59248 -0.20434 Iteration 1 RMS(Cart)= 0.00445820 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 0.00000 -0.00019 0.00021 0.00002 2.63736 R2 2.64442 0.00006 0.00001 0.00021 0.00022 2.64464 R3 2.05840 0.00000 -0.00004 0.00006 0.00002 2.05841 R4 2.65575 0.00009 -0.00022 0.00033 0.00012 2.65587 R5 2.05676 0.00000 -0.00008 0.00007 -0.00001 2.05676 R6 2.66199 0.00003 -0.00011 0.00005 -0.00005 2.66194 R7 2.80369 0.00006 0.00033 -0.00026 0.00007 2.80376 R8 2.64704 0.00004 0.00017 -0.00009 0.00008 2.64712 R9 2.83874 0.00001 0.00048 -0.00043 0.00005 2.83879 R10 2.63840 -0.00002 -0.00018 0.00014 -0.00005 2.63836 R11 2.05886 0.00000 -0.00002 0.00001 -0.00001 2.05885 R12 2.05680 0.00001 0.00002 0.00004 0.00006 2.05685 R13 2.10315 0.00001 0.00003 -0.00004 -0.00002 2.10313 R14 2.08982 0.00000 0.00004 -0.00006 -0.00001 2.08980 R15 3.48031 0.00000 -0.00075 0.00028 -0.00047 3.47985 R16 2.09494 0.00004 0.00048 -0.00010 0.00038 2.09532 R17 2.09220 -0.00006 -0.00006 -0.00016 -0.00022 2.09198 R18 2.70858 -0.00007 -0.00037 -0.00023 -0.00060 2.70797 R19 3.16801 0.00086 0.00279 0.00039 0.00317 3.17118 R20 2.76921 -0.00019 -0.00035 -0.00020 -0.00056 2.76866 A1 2.09811 0.00000 0.00005 -0.00006 -0.00001 2.09810 A2 2.09200 0.00002 0.00013 0.00004 0.00018 2.09218 A3 2.09307 -0.00002 -0.00018 0.00002 -0.00016 2.09291 A4 2.09996 -0.00001 -0.00021 -0.00007 -0.00028 2.09968 A5 2.08953 0.00001 0.00018 0.00004 0.00022 2.08975 A6 2.09366 0.00000 0.00003 0.00003 0.00006 2.09372 A7 2.08184 0.00000 0.00034 0.00003 0.00036 2.08220 A8 2.09581 -0.00007 0.00049 0.00012 0.00059 2.09640 A9 2.10510 0.00007 -0.00083 -0.00013 -0.00094 2.10415 A10 2.09523 -0.00001 -0.00020 0.00004 -0.00017 2.09506 A11 2.08093 0.00004 -0.00032 0.00029 -0.00002 2.08091 A12 2.10636 -0.00002 0.00051 -0.00033 0.00017 2.10654 A13 2.09856 0.00001 -0.00009 0.00004 -0.00005 2.09850 A14 2.09353 -0.00003 -0.00006 -0.00009 -0.00015 2.09338 A15 2.09110 0.00002 0.00015 0.00006 0.00021 2.09130 A16 2.09250 0.00001 0.00011 0.00003 0.00014 2.09264 A17 2.09561 -0.00002 -0.00023 0.00000 -0.00023 2.09538 A18 2.09506 0.00001 0.00012 -0.00003 0.00009 2.09516 A19 1.91795 -0.00004 -0.00051 0.00039 -0.00012 1.91782 A20 1.96139 -0.00003 0.00032 0.00010 0.00041 1.96180 A21 1.98252 0.00007 -0.00150 -0.00001 -0.00148 1.98104 A22 1.82914 -0.00001 -0.00036 -0.00028 -0.00064 1.82850 A23 1.89416 0.00000 0.00143 -0.00031 0.00112 1.89528 A24 1.87115 -0.00001 0.00078 0.00006 0.00083 1.87197 A25 1.97856 -0.00001 -0.00046 -0.00027 -0.00074 1.97782 A26 1.96525 -0.00004 0.00038 -0.00058 -0.00020 1.96505 A27 1.89952 0.00004 0.00037 0.00104 0.00142 1.90094 A28 1.90278 0.00000 -0.00047 0.00007 -0.00039 1.90239 A29 1.79444 0.00001 -0.00030 0.00030 0.00000 1.79444 A30 1.91524 0.00000 0.00045 -0.00049 -0.00004 1.91520 A31 2.08366 -0.00005 -0.00014 0.00122 0.00108 2.08475 A32 1.77672 -0.00011 0.00001 -0.00002 0.00002 1.77674 A33 1.80146 -0.00003 0.00041 0.00009 0.00050 1.80196 A34 1.91158 0.00010 -0.00093 0.00084 -0.00010 1.91148 D1 0.00429 0.00000 -0.00008 -0.00007 -0.00015 0.00414 D2 3.13710 0.00000 0.00026 -0.00046 -0.00020 3.13690 D3 -3.13600 0.00001 -0.00087 0.00101 0.00014 -3.13586 D4 -0.00319 0.00000 -0.00053 0.00062 0.00009 -0.00310 D5 0.01073 0.00001 0.00043 0.00024 0.00066 0.01139 D6 -3.13698 0.00001 0.00033 0.00055 0.00088 -3.13610 D7 -3.13216 0.00000 0.00122 -0.00084 0.00038 -3.13179 D8 0.00331 0.00000 0.00112 -0.00053 0.00059 0.00390 D9 -0.01694 0.00000 -0.00065 0.00007 -0.00058 -0.01752 D10 3.09303 -0.00001 -0.00107 0.00075 -0.00032 3.09270 D11 3.13346 0.00000 -0.00099 0.00046 -0.00053 3.13293 D12 -0.03976 0.00000 -0.00142 0.00114 -0.00028 -0.04004 D13 0.01472 0.00001 0.00104 -0.00024 0.00080 0.01552 D14 -3.08812 0.00001 0.00149 -0.00027 0.00121 -3.08691 D15 -3.09507 0.00001 0.00144 -0.00093 0.00051 -3.09456 D16 0.08527 0.00001 0.00189 -0.00096 0.00092 0.08619 D17 -1.68456 0.00003 -0.00544 -0.00136 -0.00680 -1.69136 D18 0.34494 -0.00003 -0.00601 -0.00140 -0.00742 0.33752 D19 2.47308 0.00000 -0.00587 -0.00124 -0.00712 2.46595 D20 1.42498 0.00002 -0.00584 -0.00067 -0.00652 1.41846 D21 -2.82871 -0.00003 -0.00642 -0.00071 -0.00714 -2.83584 D22 -0.70057 -0.00001 -0.00628 -0.00055 -0.00684 -0.70741 D23 0.00013 0.00000 -0.00071 0.00042 -0.00029 -0.00016 D24 -3.13924 0.00000 -0.00021 -0.00025 -0.00046 -3.13970 D25 3.10240 0.00000 -0.00118 0.00046 -0.00071 3.10169 D26 -0.03697 0.00000 -0.00068 -0.00020 -0.00088 -0.03785 D27 2.82235 0.00004 0.00054 0.00042 0.00096 2.82331 D28 -1.29036 0.00000 -0.00015 -0.00017 -0.00032 -1.29069 D29 0.83720 0.00000 0.00093 -0.00044 0.00049 0.83769 D30 -0.28024 0.00005 0.00100 0.00038 0.00138 -0.27886 D31 1.89023 0.00000 0.00031 -0.00021 0.00010 1.89033 D32 -2.26539 0.00001 0.00140 -0.00048 0.00091 -2.26448 D33 -0.01292 -0.00001 -0.00003 -0.00041 -0.00044 -0.01336 D34 3.13479 -0.00001 0.00007 -0.00073 -0.00066 3.13413 D35 3.12645 -0.00001 -0.00052 0.00025 -0.00027 3.12618 D36 -0.00902 -0.00001 -0.00043 -0.00006 -0.00049 -0.00951 D37 0.40316 -0.00003 0.00766 0.00314 0.01080 0.41397 D38 2.38524 0.00004 0.00680 0.00407 0.01087 2.39611 D39 -1.73556 -0.00003 0.00828 0.00287 0.01114 -1.72441 D40 0.24652 0.00003 0.00741 0.00380 0.01121 0.25773 D41 2.58068 -0.00002 0.00763 0.00332 0.01094 2.59162 D42 -1.72043 0.00004 0.00676 0.00424 0.01101 -1.70942 D43 -1.11036 0.00008 0.00280 0.00392 0.00672 -1.10364 D44 3.07001 0.00006 0.00332 0.00360 0.00691 3.07693 D45 1.04730 0.00006 0.00381 0.00357 0.00738 1.05468 D46 0.47862 -0.00004 -0.00642 -0.00481 -0.01123 0.46739 D47 -1.41989 0.00001 -0.00657 -0.00519 -0.01177 -1.43166 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.026569 0.001800 NO RMS Displacement 0.004460 0.001200 NO Predicted change in Energy=-1.960799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002889 -1.105512 -0.193092 2 6 0 -1.691964 -1.579523 -0.125412 3 6 0 -0.623841 -0.686221 0.065241 4 6 0 -0.888715 0.693630 0.165830 5 6 0 -2.207109 1.161592 0.094524 6 6 0 -3.263235 0.264586 -0.076458 7 1 0 1.032347 -1.283428 1.274998 8 1 0 -3.825922 -1.804645 -0.335676 9 1 0 -1.498779 -2.647070 -0.212669 10 6 0 0.761601 -1.200091 0.198725 11 6 0 0.259485 1.653179 0.298390 12 1 0 -2.410021 2.229312 0.170733 13 1 0 -4.287030 0.630972 -0.124482 14 1 0 -0.012051 2.699426 0.051285 15 1 0 0.720278 1.628497 1.304659 16 1 0 0.870849 -2.225927 -0.199635 17 8 0 1.245091 1.338025 -0.692944 18 16 0 2.018595 -0.150364 -0.643293 19 8 0 3.116622 -0.099362 0.325358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395633 0.000000 3 C 2.429488 1.405426 0.000000 4 C 2.799191 2.428427 1.408639 0.000000 5 C 2.419866 2.797759 2.433517 1.400798 0.000000 6 C 1.399483 2.423227 2.809005 2.425103 1.396158 7 H 4.297683 3.077449 2.136149 2.971446 4.226786 8 H 1.089266 2.156077 3.415396 3.888454 3.406492 9 H 2.153864 1.088389 2.165105 3.416974 3.886129 10 C 3.786007 2.503800 1.483688 2.512132 3.794950 11 C 4.300583 3.799753 2.511456 1.502221 2.523352 12 H 3.406598 3.887226 3.420803 2.161646 1.089498 13 H 2.160811 3.408909 3.897428 3.411268 2.157682 14 H 4.845864 4.600298 3.440507 2.192004 2.680501 15 H 4.855928 4.260916 2.949700 2.181689 3.201878 16 H 4.032520 2.644117 2.162164 3.428329 4.586462 17 O 4.926059 4.178572 2.857503 2.388695 3.545267 18 S 5.131305 4.009856 2.787765 3.133601 4.485774 19 O 6.223307 5.051393 3.795146 4.086198 5.475893 6 7 8 9 10 6 C 0.000000 7 H 4.761807 0.000000 8 H 2.159983 5.144776 0.000000 9 H 3.407286 3.237171 2.477984 0.000000 10 C 4.291889 1.112929 4.657943 2.715199 0.000000 11 C 3.805030 3.189786 5.389725 4.673843 2.898828 12 H 2.156206 5.040698 4.305117 4.975586 4.671271 13 H 1.088440 5.824023 2.487862 4.304379 5.380142 14 H 4.063861 4.295506 5.914560 5.555632 3.978255 15 H 4.431266 2.928749 5.928330 5.050442 3.037385 16 H 4.827885 1.757535 4.717589 2.406796 1.105877 17 O 4.675182 3.284824 5.976553 4.862146 2.733289 18 S 5.328340 2.436465 6.081912 4.334846 1.841455 19 O 6.402850 2.578377 7.179406 5.299265 2.602646 11 12 13 14 15 11 C 0.000000 12 H 2.733951 0.000000 13 H 4.679159 2.482942 0.000000 14 H 1.108795 2.446536 4.752351 0.000000 15 H 1.107030 3.383126 5.301946 1.803924 0.000000 16 H 3.958441 5.545307 5.896714 5.010147 4.140308 17 O 1.432999 3.860074 5.606018 1.996922 2.085718 18 S 2.689610 5.092949 6.374995 3.567529 2.940151 19 O 3.351919 5.999201 7.453175 4.206771 3.112393 16 17 18 19 16 H 0.000000 17 O 3.617341 0.000000 18 S 2.412906 1.678116 0.000000 19 O 3.137099 2.570146 1.465111 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 -2.998247 -0.930754 -0.162193 2 6 0 -1.725088 -1.489587 -0.041510 3 6 0 -0.605283 -0.665270 0.162847 4 6 0 -0.779114 0.731301 0.223158 5 6 0 -2.060020 1.284508 0.098751 6 6 0 -3.168713 0.456188 -0.085480 7 1 0 0.968957 -1.341456 1.438650 8 1 0 -3.861967 -1.576595 -0.315092 9 1 0 -1.602018 -2.569520 -0.097976 10 6 0 0.737479 -1.267197 0.352595 11 6 0 0.426805 1.614879 0.370523 12 1 0 -2.192440 2.364988 0.143860 13 1 0 -4.163419 0.888949 -0.174813 14 1 0 0.234375 2.670428 0.090856 15 1 0 0.853913 1.584651 1.391396 16 1 0 0.789171 -2.307709 -0.018389 17 8 0 1.418648 1.209717 -0.581094 18 16 0 2.087771 -0.325386 -0.472428 19 8 0 3.156625 -0.323712 0.529620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257911 0.6885929 0.5673559 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1074030475 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000059 -0.000196 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) = -0.789672241773E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041365 -0.000002563 0.000004398 2 6 -0.000035529 0.000008776 0.000007610 3 6 0.000016423 0.000017062 0.000015254 4 6 0.000012115 -0.000059084 -0.000005940 5 6 -0.000050049 -0.000024150 -0.000005341 6 6 0.000024802 0.000014130 0.000004925 7 1 0.000022125 -0.000002898 -0.000007054 8 1 0.000000704 0.000007391 0.000004208 9 1 0.000003826 0.000011305 0.000001012 10 6 -0.000077771 0.000057354 -0.000015782 11 6 0.000067394 -0.000021593 -0.000054296 12 1 0.000002493 0.000002678 -0.000012558 13 1 0.000002026 -0.000006021 -0.000005604 14 1 0.000005950 -0.000015205 0.000014449 15 1 0.000002077 -0.000012144 -0.000008178 16 1 0.000008708 0.000005155 0.000002059 17 8 -0.000246278 0.000333972 0.000008845 18 16 0.000246813 -0.000256916 0.000104503 19 8 -0.000047193 -0.000057250 -0.000052511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333972 RMS 0.000078280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332480 RMS 0.000039619 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 7 8 9 10 11 12 13 14 DE= -3.16D-06 DEPred=-1.96D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 3.6628D+00 1.1479D-01 Trust test= 1.61D+00 RLast= 3.83D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00508 0.01414 0.01620 0.01630 Eigenvalues --- 0.02022 0.02045 0.02104 0.02119 0.02136 Eigenvalues --- 0.02196 0.04057 0.05564 0.06293 0.06558 Eigenvalues --- 0.06930 0.09546 0.11244 0.11321 0.11448 Eigenvalues --- 0.11895 0.15844 0.16000 0.16000 0.16010 Eigenvalues --- 0.18175 0.19751 0.22001 0.22238 0.22871 Eigenvalues --- 0.23593 0.24571 0.26950 0.29621 0.30945 Eigenvalues --- 0.31135 0.31688 0.32730 0.33224 0.34848 Eigenvalues --- 0.34873 0.34965 0.35042 0.38317 0.40846 Eigenvalues --- 0.42707 0.43982 0.45028 0.45973 0.47428 Eigenvalues --- 0.56713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.38833580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18338 0.04658 -0.57924 0.39083 -0.04156 Iteration 1 RMS(Cart)= 0.00115200 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 -0.00004 -0.00001 -0.00010 -0.00011 2.63725 R2 2.64464 -0.00002 0.00013 -0.00013 0.00000 2.64464 R3 2.05841 -0.00001 0.00001 -0.00004 -0.00002 2.05839 R4 2.65587 -0.00001 0.00011 -0.00015 -0.00004 2.65583 R5 2.05676 -0.00001 0.00000 -0.00005 -0.00005 2.05671 R6 2.66194 -0.00005 -0.00012 -0.00004 -0.00016 2.66178 R7 2.80376 -0.00004 0.00009 -0.00019 -0.00010 2.80367 R8 2.64712 0.00002 -0.00002 0.00010 0.00009 2.64721 R9 2.83879 0.00001 -0.00010 0.00024 0.00013 2.83892 R10 2.63836 -0.00004 -0.00005 -0.00005 -0.00010 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00002 -0.00003 0.00000 2.05685 R13 2.10313 0.00000 0.00004 -0.00002 0.00002 2.10315 R14 2.08980 0.00000 0.00000 -0.00001 -0.00001 2.08980 R15 3.47985 -0.00002 -0.00018 0.00011 -0.00007 3.47978 R16 2.09532 -0.00002 0.00005 -0.00005 0.00000 2.09532 R17 2.09198 -0.00001 -0.00014 0.00008 -0.00005 2.09193 R18 2.70797 -0.00009 -0.00023 -0.00014 -0.00038 2.70760 R19 3.17118 0.00033 0.00150 0.00025 0.00175 3.17293 R20 2.76866 -0.00007 -0.00033 0.00000 -0.00033 2.76833 A1 2.09810 0.00001 -0.00002 0.00006 0.00004 2.09814 A2 2.09218 0.00000 0.00008 -0.00002 0.00006 2.09224 A3 2.09291 -0.00001 -0.00006 -0.00004 -0.00010 2.09281 A4 2.09968 0.00000 -0.00009 0.00001 -0.00008 2.09960 A5 2.08975 0.00000 0.00007 0.00003 0.00010 2.08985 A6 2.09372 -0.00001 0.00002 -0.00004 -0.00002 2.09370 A7 2.08220 0.00000 0.00010 0.00000 0.00010 2.08230 A8 2.09640 -0.00002 0.00004 0.00015 0.00018 2.09658 A9 2.10415 0.00002 -0.00014 -0.00015 -0.00027 2.10388 A10 2.09506 0.00000 -0.00001 -0.00001 -0.00002 2.09504 A11 2.08091 0.00000 -0.00007 -0.00021 -0.00027 2.08064 A12 2.10654 0.00000 0.00009 0.00022 0.00030 2.10683 A13 2.09850 0.00000 -0.00001 -0.00005 -0.00005 2.09845 A14 2.09338 0.00000 -0.00010 0.00008 -0.00002 2.09336 A15 2.09130 0.00000 0.00011 -0.00003 0.00007 2.09138 A16 2.09264 0.00000 0.00003 -0.00001 0.00002 2.09266 A17 2.09538 0.00000 -0.00008 -0.00002 -0.00009 2.09529 A18 2.09516 0.00001 0.00005 0.00002 0.00007 2.09523 A19 1.91782 0.00001 -0.00016 0.00026 0.00010 1.91792 A20 1.96180 -0.00002 0.00002 0.00005 0.00007 1.96187 A21 1.98104 0.00006 -0.00009 0.00002 -0.00004 1.98100 A22 1.82850 0.00000 -0.00017 -0.00005 -0.00021 1.82829 A23 1.89528 -0.00004 0.00024 -0.00021 0.00003 1.89531 A24 1.87197 -0.00002 0.00017 -0.00010 0.00005 1.87202 A25 1.97782 0.00000 -0.00024 0.00024 -0.00001 1.97780 A26 1.96505 -0.00002 0.00002 -0.00008 -0.00005 1.96500 A27 1.90094 0.00003 0.00002 -0.00001 0.00003 1.90097 A28 1.90239 0.00000 -0.00015 0.00001 -0.00014 1.90225 A29 1.79444 -0.00002 0.00018 -0.00007 0.00010 1.79454 A30 1.91520 0.00000 0.00019 -0.00009 0.00009 1.91529 A31 2.08475 -0.00004 -0.00046 -0.00011 -0.00054 2.08420 A32 1.77674 -0.00006 -0.00020 -0.00011 -0.00027 1.77647 A33 1.80196 -0.00002 -0.00005 0.00000 -0.00005 1.80191 A34 1.91148 0.00007 0.00034 0.00017 0.00050 1.91199 D1 0.00414 0.00000 0.00008 0.00000 0.00007 0.00421 D2 3.13690 0.00000 -0.00017 0.00050 0.00033 3.13722 D3 -3.13586 0.00000 0.00028 -0.00042 -0.00014 -3.13600 D4 -0.00310 0.00000 0.00003 0.00008 0.00011 -0.00299 D5 0.01139 0.00000 0.00019 -0.00039 -0.00020 0.01119 D6 -3.13610 0.00000 0.00033 -0.00054 -0.00021 -3.13631 D7 -3.13179 0.00000 -0.00001 0.00002 0.00001 -3.13178 D8 0.00390 0.00000 0.00013 -0.00013 0.00000 0.00390 D9 -0.01752 0.00000 -0.00022 0.00041 0.00020 -0.01732 D10 3.09270 0.00000 -0.00025 0.00061 0.00036 3.09306 D11 3.13293 0.00000 0.00003 -0.00009 -0.00006 3.13287 D12 -0.04004 0.00000 0.00000 0.00011 0.00010 -0.03993 D13 0.01552 0.00000 0.00009 -0.00043 -0.00034 0.01518 D14 -3.08691 -0.00001 0.00006 -0.00041 -0.00036 -3.08727 D15 -3.09456 0.00000 0.00012 -0.00064 -0.00051 -3.09507 D16 0.08619 0.00000 0.00009 -0.00061 -0.00053 0.08567 D17 -1.69136 0.00000 -0.00062 -0.00065 -0.00126 -1.69263 D18 0.33752 0.00000 -0.00092 -0.00050 -0.00143 0.33610 D19 2.46595 0.00001 -0.00075 -0.00059 -0.00134 2.46461 D20 1.41846 0.00000 -0.00065 -0.00045 -0.00109 1.41737 D21 -2.83584 0.00000 -0.00095 -0.00030 -0.00126 -2.83710 D22 -0.70741 0.00000 -0.00078 -0.00038 -0.00117 -0.70858 D23 -0.00016 0.00000 0.00018 0.00004 0.00022 0.00006 D24 -3.13970 0.00001 -0.00013 0.00064 0.00051 -3.13919 D25 3.10169 0.00001 0.00021 0.00001 0.00022 3.10191 D26 -0.03785 0.00001 -0.00010 0.00060 0.00051 -0.03734 D27 2.82331 0.00002 0.00076 0.00097 0.00173 2.82504 D28 -1.29069 0.00002 0.00039 0.00111 0.00150 -1.28919 D29 0.83769 0.00002 0.00066 0.00093 0.00160 0.83929 D30 -0.27886 0.00002 0.00073 0.00100 0.00173 -0.27713 D31 1.89033 0.00001 0.00036 0.00114 0.00149 1.89183 D32 -2.26448 0.00002 0.00063 0.00096 0.00160 -2.26289 D33 -0.01336 0.00000 -0.00032 0.00037 0.00005 -0.01331 D34 3.13413 0.00000 -0.00046 0.00052 0.00006 3.13420 D35 3.12618 0.00000 -0.00001 -0.00022 -0.00023 3.12595 D36 -0.00951 0.00000 -0.00015 -0.00007 -0.00023 -0.00973 D37 0.41397 -0.00001 0.00081 0.00103 0.00184 0.41581 D38 2.39611 0.00003 0.00109 0.00118 0.00227 2.39839 D39 -1.72441 -0.00003 0.00090 0.00083 0.00172 -1.72269 D40 0.25773 0.00001 0.00118 0.00098 0.00216 0.25989 D41 2.59162 -0.00001 0.00090 0.00104 0.00193 2.59356 D42 -1.70942 0.00004 0.00118 0.00118 0.00237 -1.70705 D43 -1.10364 0.00001 -0.00016 0.00001 -0.00015 -1.10379 D44 3.07693 0.00000 0.00002 -0.00022 -0.00021 3.07672 D45 1.05468 0.00001 0.00001 -0.00015 -0.00014 1.05453 D46 0.46739 0.00000 -0.00049 -0.00085 -0.00133 0.46606 D47 -1.43166 0.00003 -0.00047 -0.00086 -0.00133 -1.43298 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005970 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-4.286793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002827 -1.105575 -0.193264 2 6 0 -1.691972 -1.579536 -0.125090 3 6 0 -0.624005 -0.686107 0.065670 4 6 0 -0.888904 0.693663 0.166100 5 6 0 -2.207313 1.161617 0.094116 6 6 0 -3.263270 0.264544 -0.077119 7 1 0 1.032779 -1.281592 1.275521 8 1 0 -3.825831 -1.804682 -0.336056 9 1 0 -1.498628 -2.647036 -0.212267 10 6 0 0.761538 -1.199529 0.199265 11 6 0 0.259553 1.652934 0.299237 12 1 0 -2.410220 2.229383 0.169731 13 1 0 -4.287086 0.630790 -0.125742 14 1 0 -0.012013 2.699540 0.053684 15 1 0 0.720757 1.626990 1.305254 16 1 0 0.870884 -2.225864 -0.197767 17 8 0 1.244478 1.338931 -0.692852 18 16 0 2.017928 -0.150575 -0.644538 19 8 0 3.117467 -0.100821 0.322199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395575 0.000000 3 C 2.429362 1.405404 0.000000 4 C 2.799120 2.428404 1.408553 0.000000 5 C 2.419833 2.797776 2.433467 1.400844 0.000000 6 C 1.399481 2.423203 2.808887 2.425059 1.396104 7 H 4.298189 3.078108 2.136182 2.970743 4.226487 8 H 1.089254 2.156050 3.415302 3.888371 3.406403 9 H 2.153852 1.088364 2.165054 3.416898 3.886122 10 C 3.785941 2.503861 1.483637 2.511819 3.794752 11 C 4.300588 3.799654 2.511243 1.502292 2.523667 12 H 3.406596 3.887244 3.420742 2.161678 1.089501 13 H 2.160750 3.408835 3.897309 3.411270 2.157676 14 H 4.846117 4.600512 3.440535 2.192058 2.680705 15 H 4.855672 4.260159 2.948791 2.181692 3.202659 16 H 4.032457 2.644098 2.162162 3.428249 4.586450 17 O 4.925931 4.178820 2.857859 2.388617 3.544802 18 S 5.130659 4.009378 2.787651 3.133616 4.485546 19 O 6.223603 5.051472 3.795653 4.087369 5.477140 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 3.238205 2.478055 0.000000 10 C 4.291733 1.112940 4.657975 2.715324 0.000000 11 C 3.805201 3.187861 5.389719 4.673605 2.898022 12 H 2.156205 5.040234 4.305050 4.975578 4.671012 13 H 1.088439 5.824234 2.487672 4.304314 5.379990 14 H 4.064109 4.293471 5.914822 5.555774 3.977726 15 H 4.431668 2.925421 5.928046 5.049340 3.035471 16 H 4.827828 1.757395 4.717590 2.406696 1.105873 17 O 4.674743 3.284273 5.976423 4.862460 2.733657 18 S 5.327790 2.436462 6.081180 4.334206 1.841418 19 O 6.403652 2.578560 7.179543 5.298792 2.602436 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 4.752700 0.000000 15 H 1.107002 3.384569 5.302702 1.803814 0.000000 16 H 3.958006 5.545261 5.896636 5.010223 4.138368 17 O 1.432800 3.859245 5.605468 1.996833 2.085591 18 S 2.689840 5.092714 6.374392 3.568099 2.940081 19 O 3.353187 6.000702 7.454080 4.208060 3.113832 16 17 18 19 16 H 0.000000 17 O 3.618348 0.000000 18 S 2.412910 1.679044 0.000000 19 O 3.135810 2.571246 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 -2.997900 -0.931194 -0.162592 2 6 0 -1.724770 -1.489776 -0.041130 3 6 0 -0.605275 -0.665156 0.163547 4 6 0 -0.779344 0.731309 0.223626 5 6 0 -2.060296 1.284308 0.098250 6 6 0 -3.168660 0.455741 -0.086443 7 1 0 0.969491 -1.339406 1.439780 8 1 0 -3.861459 -1.577142 -0.315868 9 1 0 -1.601376 -2.569655 -0.097456 10 6 0 0.737658 -1.266445 0.353703 11 6 0 0.426639 1.614782 0.371820 12 1 0 -2.192852 2.364801 0.142709 13 1 0 -4.163419 0.888205 -0.176599 14 1 0 0.234066 2.670694 0.093625 15 1 0 0.853863 1.583348 1.392577 16 1 0 0.789601 -2.307430 -0.015900 17 8 0 1.418167 1.210910 -0.580376 18 16 0 2.087395 -0.325241 -0.472837 19 8 0 3.157515 -0.324782 0.527605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255273 0.6885994 0.5673465 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1038458420 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\PEODUCT_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000021 -0.000045 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) = -0.789677487503E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002193 -0.000017195 -0.000009684 2 6 -0.000019327 -0.000014582 -0.000009234 3 6 0.000039411 -0.000000918 0.000011025 4 6 -0.000012805 0.000017114 0.000009833 5 6 0.000017979 0.000006272 -0.000011958 6 6 -0.000006360 0.000018354 0.000008975 7 1 0.000018382 0.000000402 -0.000006629 8 1 -0.000003769 -0.000004495 0.000007967 9 1 0.000000872 -0.000003732 0.000006886 10 6 -0.000047416 0.000021013 0.000006057 11 6 -0.000013752 0.000005611 -0.000031326 12 1 0.000002874 -0.000000839 0.000000153 13 1 -0.000000019 0.000001921 -0.000003963 14 1 -0.000001471 -0.000010674 0.000010683 15 1 -0.000002277 -0.000010317 0.000012436 16 1 0.000009721 -0.000000277 -0.000008821 17 8 -0.000021667 0.000032986 0.000003538 18 16 0.000013158 -0.000037222 -0.000014180 19 8 0.000024274 -0.000003422 0.000018241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047416 RMS 0.000015497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038405 RMS 0.000009054 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 7 8 9 10 11 12 13 14 15 DE= -5.25D-07 DEPred=-4.29D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.79D-03 DXMaxT set to 2.18D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00531 0.01280 0.01613 0.01626 Eigenvalues --- 0.02029 0.02036 0.02103 0.02126 0.02136 Eigenvalues --- 0.02202 0.04018 0.05347 0.06208 0.06509 Eigenvalues --- 0.06900 0.10002 0.11096 0.11293 0.11417 Eigenvalues --- 0.11995 0.15631 0.16000 0.16000 0.16012 Eigenvalues --- 0.17959 0.18502 0.21476 0.22002 0.22698 Eigenvalues --- 0.23516 0.24662 0.25731 0.28959 0.30915 Eigenvalues --- 0.31157 0.31657 0.32309 0.33136 0.34848 Eigenvalues --- 0.34876 0.34972 0.35046 0.38314 0.41022 Eigenvalues --- 0.42697 0.44198 0.45471 0.46037 0.47716 Eigenvalues --- 0.57368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.93211608D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10841 -0.07292 -0.08267 0.04470 0.00247 Iteration 1 RMS(Cart)= 0.00034032 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00001 -0.00002 0.00002 0.00000 2.63726 R2 2.64464 0.00002 0.00001 0.00006 0.00006 2.64470 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65583 0.00003 0.00002 0.00005 0.00008 2.65591 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66178 0.00001 -0.00003 0.00003 0.00000 2.66178 R7 2.80367 -0.00001 -0.00002 -0.00001 -0.00003 2.80363 R8 2.64721 -0.00002 0.00003 -0.00005 -0.00002 2.64719 R9 2.83892 -0.00002 0.00001 -0.00006 -0.00005 2.83887 R10 2.63825 0.00000 -0.00002 0.00002 0.00000 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10315 0.00000 0.00001 0.00000 0.00000 2.10316 R14 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 R15 3.47978 0.00000 0.00000 0.00003 0.00003 3.47981 R16 2.09532 -0.00001 -0.00001 -0.00002 -0.00004 2.09528 R17 2.09193 0.00001 -0.00001 0.00005 0.00004 2.09197 R18 2.70760 0.00000 -0.00005 0.00002 -0.00003 2.70757 R19 3.17293 0.00004 0.00020 0.00003 0.00023 3.17316 R20 2.76833 0.00003 -0.00005 0.00006 0.00001 2.76834 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A2 2.09224 0.00000 0.00001 -0.00001 0.00000 2.09224 A3 2.09281 0.00000 -0.00001 0.00001 0.00000 2.09280 A4 2.09960 0.00000 0.00001 -0.00002 -0.00001 2.09959 A5 2.08985 0.00000 0.00001 0.00001 0.00002 2.08986 A6 2.09370 0.00000 -0.00001 0.00000 -0.00001 2.09370 A7 2.08230 -0.00001 0.00000 -0.00002 -0.00002 2.08227 A8 2.09658 0.00001 -0.00007 0.00008 0.00001 2.09659 A9 2.10388 0.00000 0.00007 -0.00006 0.00001 2.10390 A10 2.09504 0.00001 -0.00001 0.00005 0.00004 2.09508 A11 2.08064 0.00000 0.00004 -0.00008 -0.00003 2.08061 A12 2.10683 -0.00001 -0.00004 0.00003 -0.00001 2.10682 A13 2.09845 0.00000 0.00001 -0.00002 -0.00001 2.09844 A14 2.09336 0.00000 -0.00001 -0.00001 -0.00002 2.09334 A15 2.09138 0.00000 0.00001 0.00002 0.00003 2.09141 A16 2.09266 0.00000 0.00000 0.00001 0.00000 2.09266 A17 2.09529 0.00000 -0.00001 0.00001 0.00000 2.09528 A18 2.09523 0.00000 0.00001 -0.00001 0.00000 2.09523 A19 1.91792 0.00001 0.00001 0.00015 0.00015 1.91807 A20 1.96187 0.00000 -0.00004 0.00005 0.00000 1.96187 A21 1.98100 0.00002 0.00016 -0.00001 0.00015 1.98115 A22 1.82829 0.00000 -0.00002 -0.00001 -0.00002 1.82827 A23 1.89531 -0.00002 -0.00007 -0.00009 -0.00016 1.89515 A24 1.87202 -0.00001 -0.00005 -0.00009 -0.00015 1.87188 A25 1.97780 0.00000 -0.00002 0.00001 0.00000 1.97780 A26 1.96500 -0.00002 -0.00004 -0.00012 -0.00017 1.96483 A27 1.90097 0.00001 0.00007 -0.00001 0.00007 1.90104 A28 1.90225 0.00000 -0.00002 0.00001 -0.00001 1.90224 A29 1.79454 0.00000 0.00004 0.00007 0.00011 1.79465 A30 1.91529 0.00000 -0.00003 0.00006 0.00003 1.91532 A31 2.08420 0.00000 -0.00005 0.00001 -0.00003 2.08417 A32 1.77647 -0.00002 -0.00001 -0.00005 -0.00006 1.77641 A33 1.80191 0.00000 -0.00003 -0.00002 -0.00006 1.80185 A34 1.91199 0.00001 0.00016 -0.00002 0.00014 1.91213 D1 0.00421 0.00000 0.00001 0.00012 0.00013 0.00435 D2 3.13722 0.00000 0.00005 -0.00009 -0.00005 3.13718 D3 -3.13600 0.00000 0.00002 0.00022 0.00023 -3.13576 D4 -0.00299 0.00000 0.00005 0.00000 0.00006 -0.00293 D5 0.01119 0.00000 -0.00005 -0.00011 -0.00016 0.01103 D6 -3.13631 0.00000 -0.00004 -0.00010 -0.00015 -3.13646 D7 -3.13178 -0.00001 -0.00005 -0.00021 -0.00026 -3.13204 D8 0.00390 0.00000 -0.00005 -0.00020 -0.00025 0.00365 D9 -0.01732 0.00000 0.00007 0.00006 0.00013 -0.01719 D10 3.09306 0.00000 0.00012 0.00011 0.00022 3.09328 D11 3.13287 0.00001 0.00003 0.00027 0.00030 3.13318 D12 -0.03993 0.00001 0.00008 0.00032 0.00040 -0.03953 D13 0.01518 -0.00001 -0.00011 -0.00024 -0.00036 0.01482 D14 -3.08727 -0.00001 -0.00013 -0.00030 -0.00043 -3.08770 D15 -3.09507 -0.00001 -0.00016 -0.00030 -0.00045 -3.09552 D16 0.08567 -0.00001 -0.00018 -0.00035 -0.00053 0.08514 D17 -1.69263 0.00000 0.00047 -0.00020 0.00027 -1.69235 D18 0.33610 0.00001 0.00043 -0.00008 0.00034 0.33644 D19 2.46461 0.00000 0.00044 -0.00018 0.00026 2.46488 D20 1.41737 0.00000 0.00052 -0.00015 0.00037 1.41773 D21 -2.83710 0.00001 0.00047 -0.00003 0.00044 -2.83666 D22 -0.70858 0.00000 0.00049 -0.00013 0.00036 -0.70822 D23 0.00006 0.00001 0.00008 0.00025 0.00033 0.00039 D24 -3.13919 0.00000 0.00011 0.00005 0.00015 -3.13904 D25 3.10191 0.00001 0.00010 0.00031 0.00040 3.10231 D26 -0.03734 0.00000 0.00013 0.00010 0.00023 -0.03711 D27 2.82504 0.00001 0.00002 0.00051 0.00052 2.82557 D28 -1.28919 0.00000 -0.00005 0.00042 0.00037 -1.28882 D29 0.83929 0.00000 -0.00006 0.00041 0.00035 0.83963 D30 -0.27713 0.00001 0.00000 0.00045 0.00045 -0.27668 D31 1.89183 0.00000 -0.00007 0.00037 0.00029 1.89212 D32 -2.26289 0.00000 -0.00009 0.00036 0.00027 -2.26261 D33 -0.01331 0.00000 0.00001 -0.00008 -0.00007 -0.01338 D34 3.13420 0.00000 0.00000 -0.00008 -0.00009 3.13411 D35 3.12595 0.00000 -0.00003 0.00013 0.00011 3.12605 D36 -0.00973 0.00000 -0.00003 0.00012 0.00009 -0.00964 D37 0.41581 0.00000 -0.00050 0.00048 -0.00003 0.41578 D38 2.39839 0.00000 -0.00035 0.00043 0.00008 2.39847 D39 -1.72269 -0.00001 -0.00057 0.00036 -0.00021 -1.72290 D40 0.25989 -0.00001 -0.00041 0.00032 -0.00010 0.25979 D41 2.59356 0.00000 -0.00049 0.00046 -0.00003 2.59352 D42 -1.70705 0.00001 -0.00034 0.00041 0.00008 -1.70697 D43 -1.10379 0.00000 -0.00002 0.00006 0.00004 -1.10375 D44 3.07672 0.00000 -0.00005 0.00000 -0.00005 3.07667 D45 1.05453 -0.00001 -0.00004 -0.00006 -0.00010 1.05443 D46 0.46606 -0.00001 0.00029 -0.00046 -0.00017 0.46589 D47 -1.43298 0.00000 0.00028 -0.00040 -0.00012 -1.43311 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-3.891278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1059 -DE/DX = 0.0 ! ! R15 R(10,18) 1.8414 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.107 -DE/DX = 0.0 ! ! R18 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R19 R(17,18) 1.679 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2146 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8763 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.909 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2984 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7394 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9604 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3068 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.125 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5437 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.037 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2118 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7126 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2322 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9405 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8272 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0477 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8888 -DE/DX = 0.0 ! ! A20 A(3,10,16) 112.4067 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.5027 -DE/DX = 0.0 ! ! A22 A(7,10,16) 104.7533 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.5933 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.2591 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3199 -DE/DX = 0.0 ! ! A26 A(4,11,15) 112.586 -DE/DX = 0.0 ! ! A27 A(4,11,17) 108.9174 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.991 -DE/DX = 0.0 ! ! A29 A(14,11,17) 102.8196 -DE/DX = 0.0 ! ! A30 A(15,11,17) 109.738 -DE/DX = 0.0 ! ! A31 A(11,17,18) 119.416 -DE/DX = 0.0 ! ! A32 A(10,18,17) 101.7843 -DE/DX = 0.0 ! ! A33 A(10,18,19) 103.2418 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.5488 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2414 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7497 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6795 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1713 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6414 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6973 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4377 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2236 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9924 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2193 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5004 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2879 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8695 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.8875 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3346 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.9085 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -96.9803 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 19.2569 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 141.212 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 81.209 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -162.5538 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -40.5987 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0035 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8624 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7263 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1396 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 161.8631 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -73.865 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 48.0876 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -15.8783 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 108.3936 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -129.6538 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7625 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5762 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1036 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5577 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) 23.824 -DE/DX = 0.0 ! ! D38 D(3,10,18,19) 137.4173 -DE/DX = 0.0 ! ! D39 D(7,10,18,17) -98.7028 -DE/DX = 0.0 ! ! D40 D(7,10,18,19) 14.8906 -DE/DX = 0.0 ! ! D41 D(16,10,18,17) 148.5998 -DE/DX = 0.0 ! ! D42 D(16,10,18,19) -97.8068 -DE/DX = 0.0 ! ! D43 D(4,11,17,18) -63.2427 -DE/DX = 0.0 ! ! D44 D(14,11,17,18) 176.2831 -DE/DX = 0.0 ! ! D45 D(15,11,17,18) 60.4203 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) 26.7033 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) -82.1039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002827 -1.105575 -0.193264 2 6 0 -1.691972 -1.579536 -0.125090 3 6 0 -0.624005 -0.686107 0.065670 4 6 0 -0.888904 0.693663 0.166100 5 6 0 -2.207313 1.161617 0.094116 6 6 0 -3.263270 0.264544 -0.077119 7 1 0 1.032779 -1.281592 1.275521 8 1 0 -3.825831 -1.804682 -0.336056 9 1 0 -1.498628 -2.647036 -0.212267 10 6 0 0.761538 -1.199529 0.199265 11 6 0 0.259553 1.652934 0.299237 12 1 0 -2.410220 2.229383 0.169731 13 1 0 -4.287086 0.630790 -0.125742 14 1 0 -0.012013 2.699540 0.053684 15 1 0 0.720757 1.626990 1.305254 16 1 0 0.870884 -2.225864 -0.197767 17 8 0 1.244478 1.338931 -0.692852 18 16 0 2.017928 -0.150575 -0.644538 19 8 0 3.117467 -0.100821 0.322199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395575 0.000000 3 C 2.429362 1.405404 0.000000 4 C 2.799120 2.428404 1.408553 0.000000 5 C 2.419833 2.797776 2.433467 1.400844 0.000000 6 C 1.399481 2.423203 2.808887 2.425059 1.396104 7 H 4.298189 3.078108 2.136182 2.970743 4.226487 8 H 1.089254 2.156050 3.415302 3.888371 3.406403 9 H 2.153852 1.088364 2.165054 3.416898 3.886122 10 C 3.785941 2.503861 1.483637 2.511819 3.794752 11 C 4.300588 3.799654 2.511243 1.502292 2.523667 12 H 3.406596 3.887244 3.420742 2.161678 1.089501 13 H 2.160750 3.408835 3.897309 3.411270 2.157676 14 H 4.846117 4.600512 3.440535 2.192058 2.680705 15 H 4.855672 4.260159 2.948791 2.181692 3.202659 16 H 4.032457 2.644098 2.162162 3.428249 4.586450 17 O 4.925931 4.178820 2.857859 2.388617 3.544802 18 S 5.130659 4.009378 2.787651 3.133616 4.485546 19 O 6.223603 5.051472 3.795653 4.087369 5.477140 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 3.238205 2.478055 0.000000 10 C 4.291733 1.112940 4.657975 2.715324 0.000000 11 C 3.805201 3.187861 5.389719 4.673605 2.898022 12 H 2.156205 5.040234 4.305050 4.975578 4.671012 13 H 1.088439 5.824234 2.487672 4.304314 5.379990 14 H 4.064109 4.293471 5.914822 5.555774 3.977726 15 H 4.431668 2.925421 5.928046 5.049340 3.035471 16 H 4.827828 1.757395 4.717590 2.406696 1.105873 17 O 4.674743 3.284273 5.976423 4.862460 2.733657 18 S 5.327790 2.436462 6.081180 4.334206 1.841418 19 O 6.403652 2.578560 7.179543 5.298792 2.602436 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 4.752700 0.000000 15 H 1.107002 3.384569 5.302702 1.803814 0.000000 16 H 3.958006 5.545261 5.896636 5.010223 4.138368 17 O 1.432800 3.859245 5.605468 1.996833 2.085591 18 S 2.689840 5.092714 6.374392 3.568099 2.940081 19 O 3.353187 6.000702 7.454080 4.208060 3.113832 16 17 18 19 16 H 0.000000 17 O 3.618348 0.000000 18 S 2.412910 1.679044 0.000000 19 O 3.135810 2.571246 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 -2.997900 -0.931194 -0.162592 2 6 0 -1.724770 -1.489776 -0.041130 3 6 0 -0.605275 -0.665156 0.163547 4 6 0 -0.779344 0.731309 0.223626 5 6 0 -2.060296 1.284308 0.098250 6 6 0 -3.168660 0.455741 -0.086443 7 1 0 0.969491 -1.339406 1.439780 8 1 0 -3.861459 -1.577142 -0.315868 9 1 0 -1.601376 -2.569655 -0.097456 10 6 0 0.737658 -1.266445 0.353703 11 6 0 0.426639 1.614782 0.371820 12 1 0 -2.192852 2.364801 0.142709 13 1 0 -4.163419 0.888205 -0.176599 14 1 0 0.234066 2.670694 0.093625 15 1 0 0.853863 1.583348 1.392577 16 1 0 0.789601 -2.307430 -0.015900 17 8 0 1.418167 1.210910 -0.580376 18 16 0 2.087395 -0.325241 -0.472837 19 8 0 3.157515 -0.324782 0.527605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255273 0.6885994 0.5673465 ********************************************************************** 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 -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21368 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207560 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904317 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100429 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166724 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 0.790845 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611947 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845408 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861586 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811365 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558802 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779613 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 6.703620 Mulliken charges: 1 1 C -0.111171 2 C -0.207560 3 C 0.095683 4 C -0.100429 5 C -0.125112 6 C -0.166724 7 H 0.209155 8 H 0.145876 9 H 0.153589 10 C -0.611947 11 C -0.020731 12 H 0.148903 13 H 0.150860 14 H 0.154592 15 H 0.138414 16 H 0.188635 17 O -0.558802 18 S 1.220387 19 O -0.703620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053970 3 C 0.095683 4 C -0.100429 5 C 0.023791 6 C -0.015864 10 C -0.214156 11 C 0.272276 17 O -0.558802 18 S 1.220387 19 O -0.703620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9222 Z= -0.8324 Tot= 4.1605 N-N= 3.411038458420D+02 E-N=-6.104250121919D+02 KE=-3.436865228548D+01 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RPM6|ZDO|C8H8O2S1|MN915|13-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-3.0028274536,-1.1055749188,-0.1932644485|C,-1.691 9719921,-1.5795361891,-0.1250901269|C,-0.6240047703,-0.6861067179,0.06 56698881|C,-0.8889044253,0.6936630538,0.1661003549|C,-2.2073133783,1.1 616174252,0.0941156707|C,-3.263270191,0.2645440775,-0.0771185572|H,1.0 327786719,-1.2815923901,1.2755213339|H,-3.8258313541,-1.8046816164,-0. 3360564273|H,-1.4986282407,-2.6470355504,-0.2122665377|C,0.7615377275, -1.199528576,0.1992645508|C,0.259552964,1.6529344934,0.2992369846|H,-2 .4102204296,2.2293830371,0.1697314595|H,-4.2870856533,0.630790115,-0.1 257419935|H,-0.0120132848,2.6995396133,0.0536837769|H,0.720756799,1.62 69895557,1.3052543001|H,0.8708841672,-2.225863525,-0.1977672181|O,1.24 44776476,1.3389307841,-0.6928520729|S,2.0179280391,-0.1505753891,-0.64 45376707|O,3.1174671567,-0.1008212822,0.3221987333||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0789677|RMSD=9.395e-009|RMSF=1.550e-005|Dipole= -1.5442609,-0.4598949,-0.2882678|PG=C01 [X(C8H8O2S1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 6 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 19:27:39 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\PEODUCT_MIN_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0028274536,-1.1055749188,-0.1932644485 C,0,-1.6919719921,-1.5795361891,-0.1250901269 C,0,-0.6240047703,-0.6861067179,0.0656698881 C,0,-0.8889044253,0.6936630538,0.1661003549 C,0,-2.2073133783,1.1616174252,0.0941156707 C,0,-3.263270191,0.2645440775,-0.0771185572 H,0,1.0327786719,-1.2815923901,1.2755213339 H,0,-3.8258313541,-1.8046816164,-0.3360564273 H,0,-1.4986282407,-2.6470355504,-0.2122665377 C,0,0.7615377275,-1.199528576,0.1992645508 C,0,0.259552964,1.6529344934,0.2992369846 H,0,-2.4102204296,2.2293830371,0.1697314595 H,0,-4.2870856533,0.630790115,-0.1257419935 H,0,-0.0120132848,2.6995396133,0.0536837769 H,0,0.720756799,1.6269895557,1.3052543001 H,0,0.8708841672,-2.225863525,-0.1977672181 O,0,1.2444776476,1.3389307841,-0.6928520729 S,0,2.0179280391,-0.1505753891,-0.6445376707 O,0,3.1174671567,-0.1008212822,0.3221987333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.8414 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.107 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.679 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2146 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8763 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.909 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2984 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7394 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9604 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3068 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.125 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5437 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.037 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2118 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7126 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2322 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9405 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8272 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.051 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0477 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8888 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 112.4067 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 113.5027 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 104.7533 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.5933 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 107.2591 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3199 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 112.586 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 108.9174 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.991 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 102.8196 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 109.738 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 119.416 calculate D2E/DX2 analytically ! ! A32 A(10,18,17) 101.7843 calculate D2E/DX2 analytically ! ! A33 A(10,18,19) 103.2418 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.5488 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2414 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7497 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6795 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1713 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6414 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6973 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4377 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2236 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9924 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2193 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2879 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8695 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.8875 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3346 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.9085 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -96.9803 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 19.2569 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 141.212 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 81.209 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -162.5538 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -40.5987 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0035 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8624 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7263 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1396 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 161.8631 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -73.865 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 48.0876 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -15.8783 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 108.3936 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -129.6538 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7625 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5762 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1036 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5577 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,17) 23.824 calculate D2E/DX2 analytically ! ! D38 D(3,10,18,19) 137.4173 calculate D2E/DX2 analytically ! ! D39 D(7,10,18,17) -98.7028 calculate D2E/DX2 analytically ! ! D40 D(7,10,18,19) 14.8906 calculate D2E/DX2 analytically ! ! D41 D(16,10,18,17) 148.5998 calculate D2E/DX2 analytically ! ! D42 D(16,10,18,19) -97.8068 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,18) -63.2427 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,18) 176.2831 calculate D2E/DX2 analytically ! ! D45 D(15,11,17,18) 60.4203 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,10) 26.7033 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) -82.1039 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 -3.002827 -1.105575 -0.193264 2 6 0 -1.691972 -1.579536 -0.125090 3 6 0 -0.624005 -0.686107 0.065670 4 6 0 -0.888904 0.693663 0.166100 5 6 0 -2.207313 1.161617 0.094116 6 6 0 -3.263270 0.264544 -0.077119 7 1 0 1.032779 -1.281592 1.275521 8 1 0 -3.825831 -1.804682 -0.336056 9 1 0 -1.498628 -2.647036 -0.212267 10 6 0 0.761538 -1.199529 0.199265 11 6 0 0.259553 1.652934 0.299237 12 1 0 -2.410220 2.229383 0.169731 13 1 0 -4.287086 0.630790 -0.125742 14 1 0 -0.012013 2.699540 0.053684 15 1 0 0.720757 1.626990 1.305254 16 1 0 0.870884 -2.225864 -0.197767 17 8 0 1.244478 1.338931 -0.692852 18 16 0 2.017928 -0.150575 -0.644538 19 8 0 3.117467 -0.100821 0.322199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395575 0.000000 3 C 2.429362 1.405404 0.000000 4 C 2.799120 2.428404 1.408553 0.000000 5 C 2.419833 2.797776 2.433467 1.400844 0.000000 6 C 1.399481 2.423203 2.808887 2.425059 1.396104 7 H 4.298189 3.078108 2.136182 2.970743 4.226487 8 H 1.089254 2.156050 3.415302 3.888371 3.406403 9 H 2.153852 1.088364 2.165054 3.416898 3.886122 10 C 3.785941 2.503861 1.483637 2.511819 3.794752 11 C 4.300588 3.799654 2.511243 1.502292 2.523667 12 H 3.406596 3.887244 3.420742 2.161678 1.089501 13 H 2.160750 3.408835 3.897309 3.411270 2.157676 14 H 4.846117 4.600512 3.440535 2.192058 2.680705 15 H 4.855672 4.260159 2.948791 2.181692 3.202659 16 H 4.032457 2.644098 2.162162 3.428249 4.586450 17 O 4.925931 4.178820 2.857859 2.388617 3.544802 18 S 5.130659 4.009378 2.787651 3.133616 4.485546 19 O 6.223603 5.051472 3.795653 4.087369 5.477140 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 3.238205 2.478055 0.000000 10 C 4.291733 1.112940 4.657975 2.715324 0.000000 11 C 3.805201 3.187861 5.389719 4.673605 2.898022 12 H 2.156205 5.040234 4.305050 4.975578 4.671012 13 H 1.088439 5.824234 2.487672 4.304314 5.379990 14 H 4.064109 4.293471 5.914822 5.555774 3.977726 15 H 4.431668 2.925421 5.928046 5.049340 3.035471 16 H 4.827828 1.757395 4.717590 2.406696 1.105873 17 O 4.674743 3.284273 5.976423 4.862460 2.733657 18 S 5.327790 2.436462 6.081180 4.334206 1.841418 19 O 6.403652 2.578560 7.179543 5.298792 2.602436 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 4.752700 0.000000 15 H 1.107002 3.384569 5.302702 1.803814 0.000000 16 H 3.958006 5.545261 5.896636 5.010223 4.138368 17 O 1.432800 3.859245 5.605468 1.996833 2.085591 18 S 2.689840 5.092714 6.374392 3.568099 2.940081 19 O 3.353187 6.000702 7.454080 4.208060 3.113832 16 17 18 19 16 H 0.000000 17 O 3.618348 0.000000 18 S 2.412910 1.679044 0.000000 19 O 3.135810 2.571246 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 -2.997900 -0.931194 -0.162592 2 6 0 -1.724770 -1.489776 -0.041130 3 6 0 -0.605275 -0.665156 0.163547 4 6 0 -0.779344 0.731309 0.223626 5 6 0 -2.060296 1.284308 0.098250 6 6 0 -3.168660 0.455741 -0.086443 7 1 0 0.969491 -1.339406 1.439780 8 1 0 -3.861459 -1.577142 -0.315868 9 1 0 -1.601376 -2.569655 -0.097456 10 6 0 0.737658 -1.266445 0.353703 11 6 0 0.426639 1.614782 0.371820 12 1 0 -2.192852 2.364801 0.142709 13 1 0 -4.163419 0.888205 -0.176599 14 1 0 0.234066 2.670694 0.093625 15 1 0 0.853863 1.583348 1.392577 16 1 0 0.789601 -2.307430 -0.015900 17 8 0 1.418167 1.210910 -0.580376 18 16 0 2.087395 -0.325241 -0.472837 19 8 0 3.157515 -0.324782 0.527605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255273 0.6885994 0.5673465 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1038458420 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\PEODUCT_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) = -0.789677487510E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21368 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207560 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904317 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100429 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166724 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 0.790845 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611947 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845408 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861586 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811365 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558802 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779613 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 6.703620 Mulliken charges: 1 1 C -0.111171 2 C -0.207560 3 C 0.095683 4 C -0.100429 5 C -0.125112 6 C -0.166724 7 H 0.209155 8 H 0.145876 9 H 0.153589 10 C -0.611947 11 C -0.020731 12 H 0.148903 13 H 0.150860 14 H 0.154592 15 H 0.138414 16 H 0.188635 17 O -0.558802 18 S 1.220387 19 O -0.703620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053970 3 C 0.095683 4 C -0.100429 5 C 0.023790 6 C -0.015864 10 C -0.214156 11 C 0.272276 17 O -0.558802 18 S 1.220387 19 O -0.703620 APT charges: 1 1 C -0.104389 2 C -0.271595 3 C 0.210305 4 C -0.145984 5 C -0.105680 6 C -0.263728 7 H 0.207799 8 H 0.181977 9 H 0.180914 10 C -0.821039 11 C 0.101540 12 H 0.173433 13 H 0.194147 14 H 0.129597 15 H 0.108413 16 H 0.214077 17 O -0.760354 18 S 1.587709 19 O -0.817165 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077588 2 C -0.090681 3 C 0.210305 4 C -0.145984 5 C 0.067753 6 C -0.069581 10 C -0.399162 11 C 0.339550 17 O -0.760354 18 S 1.587709 19 O -0.817165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9222 Z= -0.8324 Tot= 4.1605 N-N= 3.411038458420D+02 E-N=-6.104250122012D+02 KE=-3.436865228713D+01 Exact polarizability: 142.002 -3.479 102.847 8.203 -0.292 38.578 Approx polarizability: 106.379 -5.820 95.485 10.283 -0.266 30.857 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6036 -1.2848 -0.8975 0.0513 0.3565 0.7938 Low frequencies --- 46.0246 115.6568 147.1033 Diagonal vibrational polarizability: 36.9383948 35.4847672 54.3333369 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.0244 115.6568 147.1033 Red. masses -- 5.4291 4.9253 3.6106 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5142 3.4773 5.3350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 15 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 16 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 17 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 18 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 19 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.7174 270.7991 296.5283 Red. masses -- 3.8989 4.8823 5.1647 Frc consts -- 0.1287 0.2109 0.2676 IR Inten -- 13.4767 3.1906 19.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 0.15 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 15 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.06 16 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 17 8 -0.04 0.02 -0.07 0.03 0.10 -0.04 0.21 0.13 0.16 18 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 19 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.0988 351.4239 431.1179 Red. masses -- 3.8731 4.5305 3.4645 Frc consts -- 0.2655 0.3297 0.3794 IR Inten -- 7.5743 13.1319 39.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.17 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.27 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.13 0.10 -0.02 0.23 -0.01 0.12 -0.20 -0.08 -0.41 15 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 16 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 17 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 18 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 19 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6534 468.6564 558.3073 Red. masses -- 3.0357 3.5976 4.0342 Frc consts -- 0.3552 0.4656 0.7409 IR Inten -- 9.8583 0.2493 5.8701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.01 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.05 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.06 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 15 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 16 1 -0.11 0.07 -0.21 -0.07 0.07 -0.03 -0.07 0.09 0.07 17 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 18 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 19 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4911 643.5411 692.1944 Red. masses -- 5.4992 7.7016 4.5226 Frc consts -- 1.0843 1.8792 1.2767 IR Inten -- 5.6277 72.1631 23.7326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 15 1 0.15 0.26 0.07 0.01 0.09 0.00 0.21 0.08 -0.10 16 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 17 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 18 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 19 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8847 798.4074 830.9843 Red. masses -- 4.7989 1.2223 5.2377 Frc consts -- 1.5604 0.4591 2.1310 IR Inten -- 26.7416 50.0541 8.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 15 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 16 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 17 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 18 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7656 881.2675 902.3247 Red. masses -- 1.7944 2.9463 1.4705 Frc consts -- 0.7870 1.3482 0.7054 IR Inten -- 82.7800 5.0306 11.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 15 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 16 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 17 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 18 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1215 971.6071 984.8534 Red. masses -- 1.5610 1.7184 1.7035 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7879 6.7455 0.6954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 15 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 16 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 17 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 18 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1737 1068.0561 1084.6298 Red. masses -- 1.8422 6.4809 2.4177 Frc consts -- 1.1925 4.3558 1.6758 IR Inten -- 78.7731 151.1814 78.8754 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 3 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 4 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 7 1 0.65 -0.06 -0.12 0.09 0.11 -0.03 0.59 -0.06 -0.11 8 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 9 1 0.09 -0.02 -0.08 0.21 0.00 0.05 -0.11 -0.05 -0.07 10 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 11 6 -0.06 0.04 0.02 -0.03 0.07 0.01 0.16 -0.10 -0.14 12 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 13 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 14 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 15 1 0.09 -0.09 -0.04 0.30 -0.03 -0.12 -0.21 -0.01 0.04 16 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 -0.52 -0.04 0.06 17 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 18 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 19 8 0.08 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.0213 1131.3771 1150.4843 Red. masses -- 2.5060 1.3009 1.4231 Frc consts -- 1.7996 0.9811 1.1098 IR Inten -- 7.1204 20.5841 8.3809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.04 14 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 15 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 16 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 17 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 18 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8354 1199.9476 1236.7848 Red. masses -- 1.4212 1.1321 1.2294 Frc consts -- 1.1206 0.9604 1.1080 IR Inten -- 9.1070 54.9185 25.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 8 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 9 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 10 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 11 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 12 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 13 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 14 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 15 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 16 1 0.14 -0.05 0.10 0.35 0.19 -0.56 -0.26 0.07 -0.26 17 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9128 1265.1540 1268.5700 Red. masses -- 1.2916 1.2157 1.1293 Frc consts -- 1.1813 1.1465 1.0707 IR Inten -- 29.8631 18.2813 26.2005 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.28 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 15 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 16 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 17 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8429 1294.1138 1354.0787 Red. masses -- 1.8499 1.5685 4.1449 Frc consts -- 1.7658 1.5476 4.4776 IR Inten -- 24.5539 39.5131 5.3293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 15 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 16 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 17 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1712 1532.3175 1638.8348 Red. masses -- 4.9338 5.0428 10.4082 Frc consts -- 6.4551 6.9762 16.4701 IR Inten -- 14.7086 38.8799 4.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.09 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 15 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 16 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 17 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 -- 1649.8987 2652.9933 2655.3581 Red. masses -- 10.9571 1.0843 1.0856 Frc consts -- 17.5735 4.4963 4.5101 IR Inten -- 16.7712 67.2468 88.2653 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.32 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 15 1 0.02 0.07 -0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 16 1 0.01 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 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 -- 2719.9525 2734.3274 2747.4302 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6266 4.7569 IR Inten -- 60.4504 89.8035 14.1286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 -0.01 0.00 -0.04 -0.12 0.02 -0.57 -0.01 0.00 -0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 15 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 16 1 0.00 0.06 0.02 -0.04 0.75 0.27 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 49 50 51 A A A Frequencies -- 2752.1009 2757.7912 2766.7629 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.5693 213.2355 135.9242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 15 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 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 -- 744.061382620.886953181.02095 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42553 0.68860 0.56735 Zero-point vibrational energy 356047.2 (Joules/Mol) 85.09733 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.22 166.40 211.65 340.58 389.62 (Kelvin) 426.64 490.76 505.62 620.28 641.20 674.29 803.28 832.32 925.91 995.91 1068.84 1148.73 1195.60 1241.33 1267.95 1298.24 1365.57 1397.92 1416.98 1508.09 1536.69 1560.54 1588.44 1627.80 1655.29 1664.43 1726.45 1779.46 1792.59 1820.27 1825.19 1831.33 1861.94 1948.21 2144.02 2204.66 2357.91 2373.83 3817.06 3820.46 3913.40 3934.08 3952.93 3959.65 3967.84 3980.75 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.342 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645837D-46 -46.189877 -106.356123 Total V=0 0.153754D+17 16.186827 37.271546 Vib (Bot) 0.846156D-60 -60.072550 -138.322157 Vib (Bot) 1 0.449326D+01 0.652562 1.502579 Vib (Bot) 2 0.176868D+01 0.247648 0.570231 Vib (Bot) 3 0.137955D+01 0.139739 0.321760 Vib (Bot) 4 0.829565D+00 -0.081150 -0.186854 Vib (Bot) 5 0.713380D+00 -0.146679 -0.337741 Vib (Bot) 6 0.642592D+00 -0.192065 -0.442245 Vib (Bot) 7 0.543995D+00 -0.264405 -0.608816 Vib (Bot) 8 0.524520D+00 -0.280238 -0.645272 Vib (Bot) 9 0.403803D+00 -0.393830 -0.906828 Vib (Bot) 10 0.386154D+00 -0.413240 -0.951520 Vib (Bot) 11 0.360317D+00 -0.443315 -1.020770 Vib (Bot) 12 0.278840D+00 -0.554644 -1.277116 Vib (Bot) 13 0.263811D+00 -0.578707 -1.332522 Vib (V=0) 0.201444D+03 2.304154 5.305512 Vib (V=0) 1 0.502099D+01 0.700790 1.613628 Vib (V=0) 2 0.233799D+01 0.368843 0.849293 Vib (V=0) 3 0.196737D+01 0.293886 0.676697 Vib (V=0) 4 0.146860D+01 0.166902 0.384307 Vib (V=0) 5 0.137116D+01 0.137087 0.315654 Vib (V=0) 6 0.131420D+01 0.118662 0.273229 Vib (V=0) 7 0.123887D+01 0.093026 0.214200 Vib (V=0) 8 0.122465D+01 0.088013 0.202657 Vib (V=0) 9 0.114270D+01 0.057930 0.133390 Vib (V=0) 10 0.113176D+01 0.053753 0.123770 Vib (V=0) 11 0.111630D+01 0.047782 0.110022 Vib (V=0) 12 0.107250D+01 0.030396 0.069989 Vib (V=0) 13 0.106533D+01 0.027484 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891576D+06 5.950158 13.700746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002191 -0.000017194 -0.000009683 2 6 -0.000019325 -0.000014580 -0.000009234 3 6 0.000039411 -0.000000921 0.000011026 4 6 -0.000012809 0.000017116 0.000009834 5 6 0.000017983 0.000006273 -0.000011957 6 6 -0.000006361 0.000018352 0.000008973 7 1 0.000018382 0.000000402 -0.000006629 8 1 -0.000003769 -0.000004495 0.000007967 9 1 0.000000872 -0.000003732 0.000006887 10 6 -0.000047417 0.000021012 0.000006057 11 6 -0.000013752 0.000005611 -0.000031326 12 1 0.000002874 -0.000000840 0.000000153 13 1 -0.000000019 0.000001921 -0.000003964 14 1 -0.000001471 -0.000010674 0.000010683 15 1 -0.000002276 -0.000010316 0.000012437 16 1 0.000009721 -0.000000276 -0.000008821 17 8 -0.000021668 0.000032986 0.000003538 18 16 0.000013160 -0.000037221 -0.000014179 19 8 0.000024274 -0.000003422 0.000018240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047417 RMS 0.000015497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038405 RMS 0.000009054 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04168 0.04468 Eigenvalues --- 0.06088 0.07069 0.08309 0.08368 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14527 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19374 0.21238 0.24582 0.25088 Eigenvalues --- 0.25231 0.25793 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33876 0.38437 0.40291 Eigenvalues --- 0.48166 0.49195 0.52694 0.53123 0.53611 Eigenvalues --- 0.68714 Angle between quadratic step and forces= 67.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059887 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00001 0.00000 -0.00001 -0.00001 2.63724 R2 2.64464 0.00002 0.00000 0.00006 0.00006 2.64469 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65583 0.00003 0.00000 0.00007 0.00007 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66178 0.00001 0.00000 0.00000 0.00000 2.66178 R7 2.80367 -0.00001 0.00000 -0.00008 -0.00008 2.80359 R8 2.64721 -0.00002 0.00000 -0.00003 -0.00003 2.64719 R9 2.83892 -0.00002 0.00000 -0.00004 -0.00004 2.83888 R10 2.63825 0.00000 0.00000 -0.00001 -0.00001 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R14 2.08980 0.00000 0.00000 0.00005 0.00005 2.08984 R15 3.47978 0.00000 0.00000 0.00007 0.00007 3.47985 R16 2.09532 -0.00001 0.00000 -0.00007 -0.00007 2.09525 R17 2.09193 0.00001 0.00000 0.00008 0.00008 2.09201 R18 2.70760 0.00000 0.00000 -0.00005 -0.00005 2.70755 R19 3.17293 0.00004 0.00000 0.00020 0.00020 3.17314 R20 2.76833 0.00003 0.00000 0.00005 0.00005 2.76838 A1 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A6 2.09370 0.00000 0.00000 -0.00003 -0.00003 2.09368 A7 2.08230 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A8 2.09658 0.00001 0.00000 0.00002 0.00002 2.09660 A9 2.10388 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09504 0.00001 0.00000 0.00006 0.00006 2.09510 A11 2.08064 0.00000 0.00000 -0.00006 -0.00006 2.08057 A12 2.10683 -0.00001 0.00000 0.00001 0.00001 2.10684 A13 2.09845 0.00000 0.00000 -0.00002 -0.00002 2.09843 A14 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09334 A15 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91792 0.00001 0.00000 0.00024 0.00024 1.91816 A20 1.96187 0.00000 0.00000 -0.00002 -0.00002 1.96184 A21 1.98100 0.00002 0.00000 0.00018 0.00018 1.98117 A22 1.82829 0.00000 0.00000 0.00001 0.00001 1.82830 A23 1.89531 -0.00002 0.00000 -0.00020 -0.00020 1.89511 A24 1.87202 -0.00001 0.00000 -0.00023 -0.00023 1.87180 A25 1.97780 0.00000 0.00000 0.00007 0.00007 1.97787 A26 1.96500 -0.00002 0.00000 -0.00024 -0.00024 1.96476 A27 1.90097 0.00001 0.00000 0.00009 0.00009 1.90105 A28 1.90225 0.00000 0.00000 -0.00002 -0.00002 1.90223 A29 1.79454 0.00000 0.00000 0.00012 0.00012 1.79466 A30 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A31 2.08420 0.00000 0.00000 -0.00007 -0.00007 2.08414 A32 1.77647 -0.00002 0.00000 -0.00001 -0.00001 1.77646 A33 1.80191 0.00000 0.00000 -0.00003 -0.00003 1.80188 A34 1.91199 0.00001 0.00000 0.00006 0.00006 1.91205 D1 0.00421 0.00000 0.00000 0.00015 0.00015 0.00436 D2 3.13722 0.00000 0.00000 0.00001 0.00001 3.13724 D3 -3.13600 0.00000 0.00000 0.00026 0.00026 -3.13574 D4 -0.00299 0.00000 0.00000 0.00013 0.00013 -0.00286 D5 0.01119 0.00000 0.00000 -0.00032 -0.00032 0.01087 D6 -3.13631 0.00000 0.00000 -0.00034 -0.00034 -3.13665 D7 -3.13178 -0.00001 0.00000 -0.00043 -0.00043 -3.13221 D8 0.00390 0.00000 0.00000 -0.00045 -0.00045 0.00345 D9 -0.01732 0.00000 0.00000 0.00032 0.00032 -0.01700 D10 3.09306 0.00000 0.00000 0.00050 0.00050 3.09356 D11 3.13287 0.00001 0.00000 0.00045 0.00045 3.13333 D12 -0.03993 0.00001 0.00000 0.00064 0.00064 -0.03930 D13 0.01518 -0.00001 0.00000 -0.00062 -0.00062 0.01456 D14 -3.08727 -0.00001 0.00000 -0.00078 -0.00078 -3.08805 D15 -3.09507 -0.00001 0.00000 -0.00080 -0.00080 -3.09587 D16 0.08567 -0.00001 0.00000 -0.00096 -0.00096 0.08471 D17 -1.69263 0.00000 0.00000 0.00045 0.00045 -1.69218 D18 0.33610 0.00001 0.00000 0.00059 0.00059 0.33669 D19 2.46461 0.00000 0.00000 0.00041 0.00041 2.46502 D20 1.41737 0.00000 0.00000 0.00063 0.00063 1.41800 D21 -2.83710 0.00001 0.00000 0.00078 0.00078 -2.83632 D22 -0.70858 0.00000 0.00000 0.00059 0.00059 -0.70799 D23 0.00006 0.00001 0.00000 0.00045 0.00045 0.00051 D24 -3.13919 0.00000 0.00000 0.00033 0.00033 -3.13886 D25 3.10191 0.00001 0.00000 0.00061 0.00061 3.10252 D26 -0.03734 0.00000 0.00000 0.00049 0.00049 -0.03685 D27 2.82504 0.00001 0.00000 0.00092 0.00092 2.82597 D28 -1.28919 0.00000 0.00000 0.00077 0.00077 -1.28842 D29 0.83929 0.00000 0.00000 0.00069 0.00069 0.83997 D30 -0.27713 0.00001 0.00000 0.00076 0.00076 -0.27637 D31 1.89183 0.00000 0.00000 0.00060 0.00060 1.89243 D32 -2.26289 0.00000 0.00000 0.00052 0.00052 -2.26237 D33 -0.01331 0.00000 0.00000 0.00002 0.00002 -0.01328 D34 3.13420 0.00000 0.00000 0.00004 0.00004 3.13424 D35 3.12595 0.00000 0.00000 0.00014 0.00014 3.12609 D36 -0.00973 0.00000 0.00000 0.00016 0.00016 -0.00957 D37 0.41581 0.00000 0.00000 0.00007 0.00007 0.41588 D38 2.39839 0.00000 0.00000 0.00012 0.00012 2.39850 D39 -1.72269 -0.00001 0.00000 -0.00021 -0.00021 -1.72290 D40 0.25989 -0.00001 0.00000 -0.00016 -0.00016 0.25973 D41 2.59356 0.00000 0.00000 -0.00001 -0.00001 2.59355 D42 -1.70705 0.00001 0.00000 0.00004 0.00004 -1.70701 D43 -1.10379 0.00000 0.00000 0.00010 0.00010 -1.10369 D44 3.07672 0.00000 0.00000 -0.00008 -0.00008 3.07664 D45 1.05453 -0.00001 0.00000 -0.00013 -0.00013 1.05441 D46 0.46606 -0.00001 0.00000 -0.00039 -0.00039 0.46567 D47 -1.43298 0.00000 0.00000 -0.00037 -0.00037 -1.43336 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-5.756738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RPM6|ZDO|C8H8O2S1|MN915|13-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.0028274536,-1.1055749188,-0.1932644485|C,- 1.6919719921,-1.5795361891,-0.1250901269|C,-0.6240047703,-0.6861067179 ,0.0656698881|C,-0.8889044253,0.6936630538,0.1661003549|C,-2.207313378 3,1.1616174252,0.0941156707|C,-3.263270191,0.2645440775,-0.0771185572| H,1.0327786719,-1.2815923901,1.2755213339|H,-3.8258313541,-1.804681616 4,-0.3360564273|H,-1.4986282407,-2.6470355504,-0.2122665377|C,0.761537 7275,-1.199528576,0.1992645508|C,0.259552964,1.6529344934,0.2992369846 |H,-2.4102204296,2.2293830371,0.1697314595|H,-4.2870856533,0.630790115 ,-0.1257419935|H,-0.0120132848,2.6995396133,0.0536837769|H,0.720756799 ,1.6269895557,1.3052543001|H,0.8708841672,-2.225863525,-0.1977672181|O ,1.2444776476,1.3389307841,-0.6928520729|S,2.0179280391,-0.1505753891, -0.6445376707|O,3.1174671567,-0.1008212822,0.3221987333||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0789677|RMSD=1.771e-009|RMSF=1.550e-005|Ze roPoint=0.1356112|Thermal=0.1450002|Dipole=-1.5442609,-0.4598949,-0.28 82678|DipoleDeriv=-0.1689654,-0.1320783,-0.0240205,-0.0451268,-0.03977 01,0.0133389,-0.0159335,-0.0088856,-0.104431,-0.3083611,0.1205879,0.03 32676,-0.0171836,-0.2749428,-0.004756,-0.0174079,0.0071778,-0.2314822, 0.5356778,-0.1148955,0.0053476,-0.3563975,-0.0341924,-0.0137052,0.0918 965,-0.0146382,0.1294287,-0.2327871,0.0161385,0.0265003,0.2113212,-0.0 77836,0.0189483,0.0009772,-0.0327159,-0.1273278,-0.0120058,0.072205,0. 0288818,0.00535,-0.1886099,0.00259,0.0238661,0.0067523,-0.1164256,-0.3 353893,-0.0046256,-0.009167,-0.0221963,-0.2643556,-0.0219913,-0.016672 8,-0.0026723,-0.1914398,0.1236248,-0.0403541,0.0435067,-0.049763,0.197 2518,-0.0008047,-0.0033062,-0.0774915,0.3025202,0.225057,0.1090462,0.0 162316,0.1292811,0.1713845,0.0107444,0.0228393,0.0106585,0.1494887,0.0 871232,-0.0222177,-0.0096081,0.0053017,0.2934198,0.0073325,-0.0051727, 0.0112574,0.1622003,-0.9882774,-0.0836638,-0.0712113,0.0679412,-0.6919 062,-0.0144065,0.0872941,0.2234264,-0.7829323,0.4927279,0.09972,-0.221 922,0.182195,-0.2703512,0.0595627,-0.4113743,0.1583134,0.0822441,0.096 9831,-0.051465,-0.0090869,-0.070054,0.2748815,0.0115124,-0.0080776,0.0 090022,0.1484355,0.3167405,-0.0652445,0.0026933,-0.0856103,0.1081031,- 0.01021,0.0048035,-0.0124142,0.1575984,0.0338237,0.0513026,0.0386926,- 0.0107958,0.2489547,-0.0126418,0.0751168,-0.0907516,0.1060118,0.042619 ,-0.0058137,0.0487001,0.0002352,0.118608,0.0106952,0.0658855,0.0663103 ,0.1640107,0.1449253,-0.0446516,0.0088181,0.0058725,0.2999432,0.002099 3,0.0521869,0.0183951,0.1973632,-1.0062148,0.2802251,0.0046988,0.15547 ,-0.6701055,0.0870823,0.338275,-0.2555907,-0.6047432,2.1182365,-0.3103 386,-0.0865415,-0.0564462,1.3916968,-0.1485537,0.4699039,-0.0987252,1. 2531944,-1.1655647,0.1262497,0.1741926,-0.0493297,-0.5922437,0.0031552 ,-0.755065,0.0826635,-0.6936861|Polar=142.7137319,-0.9393937,102.51062 18,4.8094372,1.7629857,38.2025469|HyperPolar=-295.5650966,57.9607741,5 5.3054484,-72.2157066,-126.4485675,-48.4028061,-13.2779851,-49.495635, 29.0894968,6.3775518|PG=C01 [X(C8H8O2S1)]|NImag=0||0.63251675,-0.02795 421,0.63157119,0.03998750,0.04722114,0.15062628,-0.30051519,0.00804001 ,-0.01934103,0.65655737,0.13890359,-0.12212793,0.00683676,-0.00969502, 0.60134866,-0.00653441,-0.00521054,-0.06528573,0.04654599,0.04590005,0 .14858680,-0.08728382,0.02255178,-0.00633036,-0.20569363,-0.16458869,- 0.02883593,0.68154600,-0.08494207,0.09305770,0.00057752,-0.04337640,-0 .18358259,-0.01771330,-0.01395266,0.65983783,-0.01739410,0.01087479,0. 00411798,-0.01691677,-0.02730746,-0.06898846,0.05816276,0.04032118,0.1 7264721,-0.05425726,0.05529185,0.00084798,0.07792720,-0.00758402,0.006 03498,-0.09598314,-0.01995314,-0.00618998,0.69015120,0.05124585,-0.068 87225,-0.00166828,-0.10906321,-0.06620217,-0.01553605,0.09563504,-0.29 028516,-0.01237451,-0.00057352,0.65591879,-0.00025528,-0.00109916,-0.0 0317093,-0.00355938,-0.00716681,0.00427727,0.00542796,-0.02223899,-0.0 6659799,0.03252970,0.03852802,0.16896237,0.07998071,-0.11596950,-0.004 57791,-0.11200620,-0.01745011,-0.01160619,0.01873240,0.14457124,0.0151 4745,-0.28387346,0.01479370,-0.01715837,0.65271369,-0.00716906,-0.0717 2605,-0.00811955,-0.01953185,-0.01147262,-0.00269085,0.04027489,-0.010 22555,0.00294079,0.13659973,-0.11922421,0.00694652,0.01350636,0.612073 36,0.00609570,-0.01748769,0.00499945,-0.01163906,-0.00271809,-0.004120 73,0.00537896,0.01131002,0.00645305,-0.00535735,-0.00318171,-0.0642475 4,0.04285842,0.04224354,0.14881236,-0.10380394,0.10705128,0.00720635,0 .01845507,0.04209792,0.00526262,-0.01895181,-0.03348803,-0.00429974,-0 .08616953,0.01786656,-0.00599769,-0.22816952,-0.17728663,-0.03017137,0 .61804857,-0.02555821,-0.30696529,-0.02740838,0.15005086,-0.01305956,0 .01155747,-0.03629652,-0.10190957,-0.01345586,-0.08953458,0.09078203,- 0.00043297,-0.04569262,-0.19002410,-0.01447775,0.01162185,0.64404350,- 0.00516013,-0.01629687,-0.06768526,0.01497992,0.00155399,0.00795374,-0 .00464859,-0.01173519,-0.00494239,-0.01624667,0.00892979,0.00470465,-0 .01804064,-0.02637009,-0.06851154,0.04010666,0.05092888,0.14898265,-0. 00026957,0.00011995,0.00073172,-0.00082359,0.00031517,0.00024467,-0.02 040820,0.00816797,-0.02683056,-0.00095628,0.00013376,-0.00031674,0.000 21975,-0.00013980,0.00079459,-0.00010011,-0.00027203,0.00000498,0.0583 8932,-0.00014975,0.00022558,-0.00020887,0.00055748,-0.00030319,0.00021 799,0.00828580,0.00202966,0.00991806,0.00026032,-0.00085853,-0.0001798 2,0.00019110,0.00006710,-0.00014426,-0.00014568,-0.00029923,-0.0000418 9,-0.00516756,0.03745850,0.00002433,0.00001590,0.00006380,0.00029737,0 .00011078,-0.00033190,-0.01801568,0.00582057,-0.00862435,0.00068880,-0 .00020572,-0.00009128,-0.00027037,-0.00011418,-0.00002465,0.00021945,0 .00007093,-0.00002114,0.05199936,-0.02029229,0.24290169,-0.13964979,-0 .08987713,-0.01762263,-0.03988688,-0.01316106,-0.00530869,-0.00252604, 0.00170852,-0.00055071,0.00046564,0.00004416,0.00009355,-0.00022727,0. 00074972,-0.00046170,0.00333647,-0.00533544,-0.00073280,-0.00003934,0. 00005128,-0.00002547,0.17854667,-0.08978366,-0.11050513,-0.01481702,0. 00148777,0.00623250,0.00018218,0.00070899,-0.00033344,-0.00053109,0.00 030108,0.00026220,0.00008063,0.00093558,-0.00291013,-0.00078552,-0.019 95140,-0.03604219,-0.00598083,-0.00002728,0.00003878,-0.00005992,0.105 56397,0.14352747,-0.01752985,-0.01492745,-0.04513207,-0.00399222,-0.00 108405,0.00510733,-0.00070612,-0.00023818,0.00556716,0.00013719,-0.000 17087,0.00025049,-0.00039703,-0.00075132,0.00516817,-0.00222638,-0.004 62281,0.00510284,-0.00008935,0.00000605,0.00003111,0.02424547,0.021398 03,0.02794039,-0.01538371,0.03122614,0.00118839,-0.03967964,0.03187137 ,0.00328512,0.00039395,-0.02441820,-0.00292052,-0.00193795,-0.00099629 ,-0.00075151,0.00020585,-0.00013697,-0.00002482,-0.00294116,0.00067109 ,-0.00068186,-0.00004268,-0.00023507,-0.00004685,-0.00057670,0.0006643 3,0.00013615,0.06193287,0.01737949,-0.01905258,-0.00085587,0.03191522, -0.21268956,-0.01397816,-0.01073247,-0.03201110,-0.00494683,-0.0014450 6,-0.00120787,-0.00079004,-0.00030983,0.00057684,0.00006594,0.00111802 ,0.00029774,-0.00043446,0.00002554,0.00016540,-0.00011758,0.00034517,0 .00071920,0.00023728,-0.03804872,0.26438176,0.00001727,0.00022303,0.00 556910,0.00298653,-0.01407577,-0.04235762,-0.00133711,-0.00568427,0.00 520931,-0.00076406,-0.00094228,0.00502076,-0.00020984,0.00005279,0.000 07658,-0.00055234,-0.00026381,0.00540101,-0.00034446,-0.00004259,0.000 09213,0.00010433,0.00026784,-0.00127579,-0.00027208,0.02040306,0.02511 727,0.00109061,-0.00464337,-0.00098033,-0.05202686,-0.00342723,-0.0087 6414,-0.22510754,0.06307256,-0.01417107,-0.01528643,0.02457150,0.00066 383,-0.00060476,0.00102664,-0.00143680,-0.00017108,0.00271421,0.000211 09,-0.04057756,0.00522248,-0.04285093,-0.00024020,0.00053445,0.0002379 0,-0.00102168,0.00013253,0.00006354,0.46011496,-0.00123772,-0.00138163 ,-0.00071767,-0.01273606,0.00798915,-0.00144732,0.07090479,-0.08032965 ,0.00444629,0.03224915,-0.02265359,0.00182060,-0.00095654,-0.00289158, -0.00057313,0.00071413,0.00094728,0.00011030,0.00343609,-0.03167450,0. 01054094,-0.00042178,0.00003999,0.00005062,-0.00024698,-0.00101506,0.0 0002143,-0.06613162,0.39154621,-0.00008666,-0.00078755,0.00507589,-0.0 0771060,-0.00123362,0.00569910,-0.01628994,0.00530287,-0.06101733,0.00 065859,0.00114196,0.00582663,-0.00010504,-0.00141936,0.00487360,-0.000 43557,0.00025583,0.00013389,-0.04065672,0.01154028,-0.19843290,-0.0000 0236,0.00006355,-0.00048308,-0.00017885,0.00032348,-0.00194735,0.03637 271,0.02412984,0.35245740,0.00216052,-0.00160526,-0.00005084,-0.002401 71,0.00086037,-0.00078064,0.00661234,-0.01720860,0.00095863,-0.1435889 1,-0.08209280,-0.01751267,-0.04658337,-0.01422107,-0.00558965,-0.00088 868,0.00452680,0.00089597,0.00087611,0.00063145,-0.00059731,-0.0003482 3,-0.00027886,-0.00003864,0.00026362,-0.00009534,0.00000507,-0.0069330 8,-0.00127231,0.00023563,0.43258018,0.00060099,-0.00030848,0.00000100, 0.00065666,-0.00283296,-0.00090348,-0.02146091,-0.03962888,-0.00439588 ,-0.08755066,-0.13297551,-0.01292090,-0.00637244,0.00552564,-0.0005108 4,0.00146355,0.00076943,0.00031060,0.00032837,0.00030308,0.00015029,-0 .00009587,-0.00006220,0.00005140,-0.00042201,-0.00031567,-0.00002847,- 0.00362276,-0.00275727,0.00050078,0.02032235,0.46356743,-0.00085381,0. 00039727,0.00006082,0.00114087,-0.00078757,0.00518474,-0.00524405,-0.0 0254189,0.00349075,-0.02181419,-0.01463146,-0.06112742,-0.00323736,-0. 00186575,0.00525912,-0.00095089,-0.00112513,0.00502039,-0.00056912,0.0 0015005,0.00032947,0.00027034,0.00023737,-0.00081213,-0.00013444,0.000 16478,-0.00029894,0.00403763,0.00111471,-0.00340325,0.00459779,0.00547 168,0.40697536,-0.00202696,-0.00134326,-0.00077306,0.00020758,-0.00002 533,0.00002118,-0.00270836,0.00025179,-0.00073009,-0.01576879,0.031231 57,0.00080023,-0.04046171,0.03406604,0.00319322,0.00036722,-0.02376874 ,-0.00255729,0.00000578,-0.00000965,0.00001368,0.00015815,-0.00035592, -0.00000423,-0.00001136,0.00003957,0.00007116,-0.00021850,0.00053636,0 .00017889,-0.00168426,0.00075249,0.00029497,0.06269016,-0.00156467,-0. 00107978,-0.00072319,-0.00030195,0.00064960,0.00002774,0.00134811,-0.0 0030950,-0.00037853,0.01692073,-0.01747670,-0.00073945,0.03366592,-0.2 1155515,-0.01175351,-0.00937336,-0.03340695,-0.00433487,0.00006445,-0. 00002237,0.00004330,-0.00003787,-0.00033429,-0.00000245,0.00003426,-0. 00023899,0.00005112,-0.00047911,-0.00008145,0.00006348,0.00075078,0.00 036838,-0.00000853,-0.04009165,0.26304587,-0.00095616,-0.00050422,0.00 539273,0.00030141,0.00010907,0.00011710,-0.00064511,-0.00070410,0.0052 6002,-0.00086591,0.00073313,0.00580982,0.00388978,-0.01174859,-0.04262 468,-0.00152382,-0.00578413,0.00514559,-0.00005670,0.00003765,0.000045 50,0.00004142,-0.00000999,-0.00037382,0.00008347,0.00005925,-0.0008318 8,0.00005845,0.00003558,-0.00044732,-0.00028642,0.00027185,-0.00132251 ,-0.00021829,0.01752379,0.02491002,-0.01081850,0.01598990,0.00026413,0 .00034656,0.00045081,-0.00034415,-0.00002123,0.00025168,-0.00013512,-0 .00124871,-0.00201943,-0.00072052,-0.03827535,-0.00341948,-0.00388369, -0.19821276,0.05871307,-0.00723011,-0.00000963,0.00004397,-0.00008396, 0.00083236,0.00011899,0.00017591,-0.00003733,0.00014389,0.00002991,0.0 0057993,-0.00021657,0.00022446,-0.00039703,0.00012316,0.00006903,-0.00 003887,-0.00067145,0.00002889,0.24757101,0.03030997,-0.02287341,-0.000 30838,0.00016463,-0.00307268,-0.00082111,0.00001637,0.00003012,0.00002 618,-0.00132820,-0.00131747,-0.00069988,-0.01775455,0.00456939,-0.0016 3628,0.05865298,-0.05523401,0.00347475,0.00002103,-0.00001992,0.000028 40,0.00042275,-0.00067279,0.00008892,0.00045763,-0.00014667,0.00005693 ,-0.00021085,0.00009875,0.00002943,-0.00020629,0.00013552,-0.00008751, -0.00097386,0.00021391,0.00006842,-0.06947017,0.07831882,0.00165103,-0 .00149575,0.00548076,-0.00040560,-0.00080569,0.00506200,-0.00010204,0. 00006075,0.00027340,-0.00071947,-0.00083100,0.00532197,-0.00524107,-0. 00034534,0.00489857,-0.00716789,0.00344513,-0.04164154,-0.00013801,0.0 0002413,0.00001263,0.00021879,0.00006469,-0.00115538,0.00007998,0.0000 2047,-0.00027299,0.00022855,0.00006306,-0.00087744,-0.00003789,0.00005 643,-0.00032934,0.00001491,0.00009223,-0.00126459,0.01162559,-0.000300 22,0.02436254,0.00016237,-0.00014142,0.00001477,-0.00001543,-0.0006488 3,-0.00031036,-0.00210473,-0.00084039,-0.00034781,0.00143321,-0.021951 13,0.00331539,-0.00138448,-0.00162387,-0.00002883,0.00002624,0.0003006 5,-0.00005244,-0.00004808,0.00004448,0.00001843,0.00000771,0.00001203, 0.00002634,-0.00010824,-0.00003017,-0.00000852,0.00066285,-0.00026927, -0.00045351,-0.04143104,0.03870738,-0.01028639,-0.00073311,-0.00002394 ,0.00006447,0.00001801,-0.00002297,0.00000870,0.06244971,0.00022394,0. 00001127,0.00001461,0.00002132,-0.00031003,-0.00023680,-0.00130161,-0. 00061353,0.00006868,-0.00883768,-0.03040516,0.00424729,-0.00088860,-0. 00055086,0.00001675,0.00023791,0.00004563,-0.00016119,0.00000628,-0.00 009147,0.00006763,-0.00008256,-0.00007214,0.00001963,-0.00003912,-0.00 005608,0.00000394,-0.00006335,0.00055560,-0.00007835,0.03802684,-0.186 75248,0.03881258,-0.00043214,0.00037118,0.00007629,-0.00004039,0.00007 481,0.00001358,-0.05102772,0.24100165,-0.00000453,0.00004831,0.0000100 0,-0.00001640,-0.00000119,-0.00009404,-0.00036435,-0.00011802,0.000408 69,-0.00030005,-0.00122435,0.00410474,0.00035440,-0.00008470,0.0000597 4,-0.00004265,-0.00000031,-0.00009517,0.00003154,-0.00007719,-0.000026 34,-0.00001227,-0.00000926,0.00001374,0.00001350,-0.00002487,0.0000031 0,-0.00078005,0.00039777,0.00055531,-0.01199587,0.04393406,-0.04385402 ,0.00000672,-0.00006079,0.00026278,-0.00000109,-0.00001097,0.00003225, 0.00578127,-0.03952796,0.04819871,-0.00023479,0.00019600,0.00000762,0. 00023674,0.00007088,0.00064887,-0.00070425,-0.00000866,-0.00036161,-0. 01871480,-0.00993003,-0.02099008,-0.00036675,-0.00067570,-0.00007008,- 0.00024864,-0.00029920,0.00055700,0.00000065,0.00000514,0.00008185,0.0 0002820,0.00002612,-0.00009989,0.00000675,-0.00000244,-0.00003515,0.00 048548,0.00000465,-0.00038842,-0.06420496,0.00365665,-0.07447138,-0.00 002396,-0.00010123,-0.00023953,-0.00001770,-0.00001155,-0.00003423,-0. 00051831,0.00443750,-0.00851179,0.08371961,0.00003374,0.00004528,0.000 01660,0.00012472,-0.00014284,0.00039289,-0.00102409,-0.00056444,-0.000 30436,-0.01502670,-0.00171218,-0.01499304,-0.00062614,-0.00105159,-0.0 0013019,-0.00033686,0.00005533,0.00044467,-0.00001349,-0.00037926,-0.0 0001748,-0.00000891,-0.00000925,-0.00006796,-0.00001675,0.00001216,-0. 00004527,-0.00003784,0.00047386,0.00036240,0.00447335,-0.03414343,0.00 843952,0.00009232,0.00003844,-0.00008680,-0.00003745,-0.00003892,-0.00 003187,0.00987300,-0.00425714,0.01812560,0.00008243,0.04009784,0.00034 767,-0.00006082,0.00000859,-0.00036947,-0.00002938,-0.00011906,0.00060 856,0.00002470,0.00029363,-0.01337397,-0.00633799,-0.00582129,-0.00007 430,-0.00026078,-0.00031340,-0.00001831,0.00023744,0.00004422,0.000099 68,0.00006266,0.00019701,-0.00008945,-0.00007547,-0.00000353,0.0000257 0,-0.00003611,0.00002534,-0.00056498,-0.00003085,-0.00076620,-0.067297 12,0.00471072,-0.16965648,-0.00004299,0.00011079,0.00004620,-0.0000443 2,0.00001999,0.00002178,-0.00718306,0.00700266,-0.00816622,0.07773744, 0.00095796,0.22345313,0.00017438,-0.00002480,-0.00011720,-0.00244384,0 .00073694,0.00002465,-0.01158847,0.02855521,0.00849191,-0.00253527,0.0 0084487,-0.00041090,-0.00011228,0.00050123,-0.00024392,0.00008196,0.00 000444,0.00000960,0.00410222,-0.00290472,-0.00333355,-0.00000315,-0.00 004424,0.00000338,-0.00094178,-0.00042912,-0.00001845,-0.03539019,0.01 157278,0.00474576,-0.00015008,0.00043970,-0.00015036,-0.00010050,0.000 06357,0.00001167,-0.00005159,0.00000620,0.00002560,-0.00013066,0.00002 337,0.00014195,0.00000675,0.00002359,-0.00000444,0.05091186,-0.0000737 3,-0.00027187,0.00014385,0.00016089,-0.00006188,-0.00007400,0.01812270 ,-0.01729028,-0.00497308,0.00059244,0.00012114,-0.00012713,0.00000110, -0.00017208,0.00005438,-0.00016589,0.00004715,-0.00000148,-0.00044200, -0.00225630,-0.00899368,0.00000944,0.00009290,-0.00000518,-0.00012181, 0.00049530,-0.00005704,0.01771415,-0.18910615,-0.06252735,-0.00010123, 0.00029189,-0.00026537,0.00002260,-0.00002219,-0.00000962,0.00009029,- 0.00003270,-0.00002247,-0.00007003,-0.00005303,0.00012702,-0.00000932, -0.00002733,-0.00007273,-0.02236578,0.23311267,-0.00011798,-0.00001876 ,-0.00006904,0.00026813,0.00030507,-0.00010762,0.00128288,-0.00090135, 0.00414732,-0.00058977,-0.00029591,0.00027124,-0.00004004,0.00014619,0 .00001168,0.00008982,-0.00006300,-0.00001665,-0.00113625,-0.01926569,- 0.01519183,-0.00001302,0.00000419,0.00004385,0.00004101,-0.00005315,0. 00037924,0.00664513,-0.06189898,-0.05520898,0.00050532,-0.00033514,0.0 0000636,-0.00002057,0.00001590,0.00000402,-0.00003975,0.00001153,0.000 01637,0.00008276,-0.00001338,-0.00005974,0.00000272,-0.00000721,0.0000 9034,-0.00963628,0.07345522,0.06112559,-0.00176142,0.00105682,0.000051 68,0.00285180,-0.00003935,-0.00001079,-0.00584554,0.00227331,-0.001573 85,-0.04923005,-0.01066431,0.02544890,0.00017715,-0.00219729,0.0008435 9,-0.00114188,-0.00180675,-0.00147915,-0.00089246,-0.00025720,0.000769 88,0.00041645,0.00029866,0.00015398,-0.00024446,0.00030364,0.00001616, 0.01402302,-0.00450176,-0.00323975,-0.11400088,0.02485204,0.10172221,0 .00030095,-0.00054751,0.00016658,0.00012086,-0.00020422,-0.00006428,-0 .01615483,0.01864304,0.01268788,-0.00143693,0.00201638,0.00935659,-0.0 0118979,-0.00120254,0.00014821,0.24139307,0.00136094,-0.00123992,-0.00 005892,-0.00278951,0.00011684,-0.00099449,0.00600028,-0.00370922,0.001 91882,-0.00636907,0.00790219,0.00849786,-0.00287746,-0.00005561,-0.001 23802,0.00030220,0.00219215,-0.00000882,0.00016716,0.00014283,-0.00155 183,-0.00007593,-0.00001821,0.00009560,0.00019790,0.00008578,0.0000445 2,-0.00384874,-0.02144968,0.00559581,0.01340351,-0.04718293,-0.0138779 5,-0.00024250,-0.00027492,0.00001456,0.00016149,-0.00006293,0.00012153 ,0.02614677,-0.01811733,-0.02023350,0.00443303,0.00188774,-0.00575372, -0.00155146,-0.00017968,0.00202697,-0.09525778,0.19984037,0.00079643,- 0.00052332,-0.00002302,-0.00136283,0.00023021,-0.00004124,0.00267374,- 0.00214340,0.00105162,0.02499565,0.00836633,-0.00356117,-0.00105243,0. 00107895,-0.00060817,0.00063193,0.00086714,0.00045534,0.00017748,-0.00 080865,-0.00037040,-0.00019480,-0.00014440,-0.00007494,0.00013508,-0.0 0015192,-0.00013989,-0.00885764,0.01016334,0.00921128,0.08977088,-0.01 764801,-0.14848861,-0.00014817,0.00020861,-0.00019302,-0.00007312,0.00 011630,-0.00001196,0.00624827,-0.00953041,0.00153497,0.02408530,-0.010 06477,-0.03815055,0.00197673,0.00129072,-0.00158873,-0.14462281,0.0060 0787,0.21637266,0.00018217,0.00015701,-0.00030342,0.00015129,0.0013198 7,0.00068833,-0.02963306,-0.00755327,0.00778929,0.00014763,0.00049302, -0.00071409,-0.00011213,-0.00034611,-0.00020263,0.00108648,-0.00002252 ,0.00015352,0.00018289,-0.00807177,0.01327424,-0.00049304,-0.00046012, -0.00011173,0.00009656,-0.00074957,0.00008480,-0.06997689,-0.01727987, 0.04014856,-0.02035584,0.02563926,0.00922811,-0.00002563,0.00061587,0. 00013822,-0.00071999,0.00028280,0.00000377,-0.00161164,0.00162847,0.00 231670,0.00164507,0.00125354,0.00155255,0.00109174,-0.01289675,0.00040 507,-0.05396165,0.05103871,0.01311432,0.42556233,-0.00168297,0.0016497 2,0.00011593,0.00494112,-0.00077766,0.00136626,-0.01419452,0.00698772, -0.00243241,-0.00442911,-0.00198956,0.00116359,0.00133878,-0.00116232, 0.00107116,-0.00041569,-0.00244832,-0.00039559,-0.00818647,-0.00437648 ,0.01473807,0.00021638,0.00003948,-0.00008414,-0.00052492,0.00004346,- 0.00000658,-0.01709589,-0.04793941,0.02249163,0.03554812,-0.02588629,- 0.02093009,0.00028398,0.00020479,-0.00008283,-0.00025515,0.00004599,-0 .00015246,0.00226118,-0.00082781,-0.00173759,-0.00110877,-0.00049566,- 0.00029915,-0.01596909,-0.02427302,0.00627557,0.05197830,-0.11028178,0 .00179907,-0.02161001,0.22650586,-0.00005150,-0.00025876,0.00003321,-0 .00044853,0.00047890,-0.00039317,0.00574576,0.00182627,0.00080108,0.00 077963,-0.00094579,-0.00056515,-0.00024302,0.00045751,-0.00022238,0.00 031168,0.00014288,-0.00000774,0.01909559,0.02044978,-0.01794004,-0.000 11115,-0.00004289,0.00006734,-0.00000722,-0.00020965,0.00027102,0.0344 3882,0.01388989,-0.07766662,0.00591811,-0.02161310,0.00682782,-0.00017 018,0.00005028,0.00014097,-0.00014519,0.00005234,0.00009093,0.00430203 ,-0.00053727,-0.00400101,0.00300079,-0.00318465,0.00005410,-0.00150922 ,-0.00004843,0.00664727,0.01003312,0.01224776,-0.04393605,0.11382730,- 0.00938055,0.34988266,-0.00026170,-0.00012230,-0.00020397,-0.00124220, -0.00000616,-0.00026150,0.00127745,-0.00311179,0.00187323,-0.00057399, 0.00043197,0.00010673,0.00014704,0.00002253,-0.00005460,-0.00060281,-0 .00001627,-0.00008955,0.00039118,0.00164721,-0.00216298,0.00019924,0.0 0024967,0.00007913,0.00002687,0.00043958,0.00016339,-0.02940037,-0.014 14537,-0.01301960,0.00047439,0.00198174,-0.00364750,0.00007220,-0.0002 7131,0.00000765,0.00037996,-0.00015194,0.00005366,-0.00051931,-0.00053 532,0.00069489,0.00034152,-0.00084455,-0.00066597,-0.00173099,0.000735 16,0.00212269,-0.01342435,0.00980372,-0.00829329,-0.25326027,-0.011098 89,-0.19476804,0.29770819,0.00006010,-0.00016066,-0.00004114,-0.000630 85,0.00029895,-0.00003974,-0.00029620,-0.00114640,0.00058529,0.0004199 5,0.00019048,0.00010431,-0.00011137,0.00020947,-0.00012601,0.00003940, 0.00021227,0.00000895,0.00146274,-0.00014959,-0.00023388,-0.00001489,0 .00000781,0.00000703,0.00008418,-0.00004379,0.00002131,-0.01542588,-0. 00037167,-0.00575492,-0.00146214,0.00188464,0.00133579,-0.00003392,-0. 00008989,0.00000074,0.00004295,-0.00001546,0.00002267,-0.00069564,0.00 004673,0.00047807,-0.00076588,0.00021234,-0.00016999,0.00051690,-0.000 41466,0.00061165,0.01525767,-0.00959795,0.01088391,-0.01344148,-0.0150 1598,-0.01337468,0.01499358,0.02394254,0.00002323,-0.00010782,-0.00007 123,-0.00075551,-0.00031452,-0.00014870,0.00323646,-0.00122746,0.00045 093,-0.00045261,0.00064802,0.00063172,0.00000527,-0.00009583,0.0000643 0,-0.00044259,0.00012628,-0.00002288,-0.00304184,-0.00134527,-0.002618 62,0.00015103,0.00015794,0.00001797,0.00002971,0.00032447,-0.00004052, -0.00454956,-0.00211531,0.01641373,0.00129907,0.00289793,-0.00386403,0 .00007006,-0.00018586,-0.00007791,0.00028316,-0.00010890,-0.00001938,- 0.00119151,-0.00025828,0.00111236,-0.00091912,0.00019411,-0.00123745,- 0.00000690,0.00210641,-0.00050082,-0.01040850,0.00714546,0.00856096,-0 .20139751,-0.01352150,-0.22008489,0.21807003,0.00568101,0.20143743||-0 .00000219,0.00001719,0.00000968,0.00001932,0.00001458,0.00000923,-0.00 003941,0.00000092,-0.00001103,0.00001281,-0.00001712,-0.00000983,-0.00 001798,-0.00000627,0.00001196,0.00000636,-0.00001835,-0.00000897,-0.00 001838,-0.00000040,0.00000663,0.00000377,0.00000449,-0.00000797,-0.000 00087,0.00000373,-0.00000689,0.00004742,-0.00002101,-0.00000606,0.0000 1375,-0.00000561,0.00003133,-0.00000287,0.00000084,-0.00000015,0.00000 002,-0.00000192,0.00000396,0.00000147,0.00001067,-0.00001068,0.0000022 8,0.00001032,-0.00001244,-0.00000972,0.00000028,0.00000882,0.00002167, -0.00003299,-0.00000354,-0.00001316,0.00003722,0.00001418,-0.00002427, 0.00000342,-0.00001824|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 19:28:21 2017.