Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7940. 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 05-Nov-2017 ****************************************** %chk=H:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.5418 0.60372 0. C -0.54179 -0.81558 0.00004 C -1.74464 -1.51498 -0.06984 C -2.95147 -0.80382 -0.13758 C -2.95147 0.59194 -0.13762 C -1.74465 1.30311 -0.06991 C 0.80183 1.24298 0.08942 C 0.80184 -1.45483 0.08948 H -1.75003 -2.60339 -0.06984 H -3.89358 -1.34842 -0.18954 H -3.89359 1.13653 -0.1896 H -1.75004 2.39152 -0.06996 H 0.85863 1.95885 0.93561 H 1.01847 -2.07571 -0.80474 S 1.94882 -0.10592 0.26846 O 2.86895 -0.10594 -0.84784 O 2.48198 -0.10588 1.61292 H 0.85864 -2.17066 0.93571 H 1.01846 1.86382 -0.80483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.1098 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,18) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4466 estimate D2E/DX2 ! ! R20 R(15,17) 1.4463 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3948 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4695 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3948 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4695 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9927 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6224 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1841 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.5595 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2847 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.0929 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2846 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1841 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6224 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2846 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0928 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.2848 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5692 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4096 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3346 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4096 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3346 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5176 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5176 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1124 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9825 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.359 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5111 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -125.4413 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.4193 estimate D2E/DX2 ! ! D11 D(2,1,7,19) 118.5669 estimate D2E/DX2 ! ! D12 D(6,1,7,13) 54.0526 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0746 estimate D2E/DX2 ! ! D14 D(6,1,7,19) -61.9392 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1124 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9826 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.359 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5112 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5669 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.4193 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 125.4414 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9392 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0746 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -54.0526 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1128 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8328 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9833 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0377 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9453 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9453 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1128 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9832 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8327 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0377 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.738 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 118.9061 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -109.3228 estimate D2E/DX2 ! ! D40 D(13,7,15,8) 126.3295 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -119.5024 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 12.2687 estimate D2E/DX2 ! ! D43 D(19,7,15,8) -116.7766 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -2.6085 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 129.1626 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.738 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -118.9061 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 109.3228 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7767 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 2.6086 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -129.1625 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -126.3295 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 119.5024 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -12.2687 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541796 0.603715 0.000000 2 6 0 -0.541792 -0.815576 0.000035 3 6 0 -1.744645 -1.514979 -0.069842 4 6 0 -2.951466 -0.803822 -0.137583 5 6 0 -2.951470 0.591940 -0.137617 6 6 0 -1.744653 1.303107 -0.069911 7 6 0 0.801827 1.242982 0.089415 8 6 0 0.801835 -1.454831 0.089481 9 1 0 -1.750030 -2.603388 -0.069843 10 1 0 -3.893584 -1.348425 -0.189537 11 1 0 -3.893592 1.136534 -0.189597 12 1 0 -1.750045 2.391516 -0.069964 13 1 0 0.858625 1.958854 0.935609 14 1 0 1.018474 -2.075715 -0.804736 15 16 0 1.948820 -0.105917 0.268455 16 8 0 2.868954 -0.105941 -0.847835 17 8 0 2.481979 -0.105882 1.612922 18 1 0 0.858637 -2.170662 0.935710 19 1 0 1.018462 1.863823 -0.804833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402409 0.000000 5 C 2.413629 2.794029 2.429018 1.395762 0.000000 6 C 1.393162 2.437331 2.818086 2.429018 1.402409 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164827 3.414407 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161700 3.245601 4.455947 4.827102 4.187731 14 H 3.203340 2.161027 2.913644 4.221757 4.829274 15 S 2.603616 2.603615 3.967567 4.966361 4.966361 16 O 3.585478 3.585478 4.886303 5.904980 5.904980 17 O 3.499751 3.499752 4.762520 5.750975 5.750975 18 H 3.245602 2.161700 2.866728 4.187731 4.827102 19 H 2.161026 3.203340 4.426203 4.829273 4.221756 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697813 0.000000 9 H 3.906499 4.618647 2.802960 0.000000 10 H 3.415090 5.370297 4.704905 2.486782 0.000000 11 H 2.158706 4.704906 5.370297 4.312333 2.484959 12 H 1.088422 2.802960 4.618647 4.994904 4.312333 13 H 2.866728 1.109839 3.517443 5.350707 5.898096 14 H 4.426203 3.443863 1.109979 2.912580 5.003572 15 S 3.967566 1.779656 1.779656 4.475857 5.990598 16 O 4.886302 2.640274 2.640274 5.308251 6.907173 17 O 4.762520 2.638829 2.638829 5.194144 6.740962 18 H 4.455947 3.517443 1.109840 2.829051 4.952359 19 H 2.913643 1.109979 3.443863 5.306669 5.901298 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952360 2.829052 0.000000 14 H 5.901299 5.306669 4.396828 0.000000 15 S 5.990599 4.475858 2.428353 2.428454 0.000000 16 O 6.907174 5.308251 3.389023 2.702988 1.446634 17 O 6.740963 5.194144 2.712410 3.444874 1.446323 18 H 5.898096 5.350707 4.129516 1.750347 2.428353 19 H 5.003573 2.912580 1.750348 3.939538 2.428454 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.389023 2.712411 0.000000 19 H 2.702987 3.444874 4.396829 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 0.697948 -0.709646 -0.040857 2 6 0 0.697948 0.709645 -0.040856 3 6 0 1.902423 1.409043 -0.009479 4 6 0 3.110666 0.697881 0.024394 5 6 0 3.110666 -0.697881 0.024394 6 6 0 1.902423 -1.409043 -0.009479 7 6 0 -0.648441 -1.348906 -0.064589 8 6 0 -0.648441 1.348907 -0.064589 9 1 0 1.907795 2.497452 -0.009054 10 1 0 4.053822 1.242480 0.051736 11 1 0 4.053822 -1.242479 0.051737 12 1 0 1.907795 -2.497452 -0.009053 13 1 0 -0.776111 -2.064758 0.773862 14 1 0 -0.789209 1.969769 -0.973857 15 16 0 -1.806412 0.000000 0.017453 16 8 0 -2.629541 0.000000 -1.172173 17 8 0 -2.450605 0.000000 1.312391 18 1 0 -0.776111 2.064758 0.773862 19 1 0 -0.789208 -1.969769 -0.973857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268058 0.6764028 0.6005454 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 340.9836679272 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) = -0.101545422847 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169533 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.773122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772910 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555892 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.925008 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.922956 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772910 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169533 4 C -0.137210 5 C -0.137210 6 C -0.169533 7 C -0.796858 8 C -0.796859 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.226878 14 H 0.227090 15 S 2.444108 16 O -0.925008 17 O -0.922956 18 H 0.226878 19 H 0.227090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012015 4 C 0.013934 5 C 0.013934 6 C -0.012015 7 C -0.342891 8 C -0.342891 15 S 2.444108 16 O -0.925008 17 O -0.922956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5605 Y= 0.0000 Z= -0.3722 Tot= 5.5729 N-N= 3.409836679272D+02 E-N=-6.098101414095D+02 KE=-3.445683771391D+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 -0.000020281 0.000011931 0.000078890 2 6 -0.000020294 -0.000012299 0.000078775 3 6 -0.000005596 0.000019009 -0.000021642 4 6 0.000017160 -0.000008420 -0.000128033 5 6 0.000016962 0.000008220 -0.000128033 6 6 -0.000005985 -0.000018661 -0.000021564 7 6 -0.000007092 0.000009617 0.000166629 8 6 -0.000007237 -0.000009777 0.000166846 9 1 -0.000000421 0.000001676 -0.000001857 10 1 0.000011846 0.000003283 -0.000017435 11 1 0.000012009 -0.000003216 -0.000017447 12 1 -0.000000378 -0.000001649 -0.000001915 13 1 -0.000003257 -0.000027124 0.000001106 14 1 -0.000006064 0.000006271 0.000042483 15 16 0.000050908 0.000000224 0.000025788 16 8 -0.000253493 -0.000000063 -0.000101552 17 8 0.000230501 -0.000000059 -0.000164611 18 1 -0.000003284 0.000027296 0.000000996 19 1 -0.000006004 -0.000006259 0.000042577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253493 RMS 0.000068686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242170 RMS 0.000078848 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.20916495D-05 EMin= 7.03079161D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01027692 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00007264 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00003 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R20 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A20 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A21 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A22 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95788 A25 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A26 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A27 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A28 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95788 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72063 A32 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A33 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A34 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A35 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13317 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D3 3.13317 0.00010 0.00000 0.00503 0.00503 3.13821 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D6 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D7 -3.13040 -0.00018 0.00000 -0.00847 -0.00846 -3.13887 D8 0.00892 -0.00008 0.00000 -0.00404 -0.00404 0.00488 D9 -2.18936 -0.00004 0.00000 0.00643 0.00643 -2.18293 D10 -0.05968 0.00010 0.00000 0.00979 0.00979 -0.04988 D11 2.06938 -0.00003 0.00000 0.00666 0.00666 2.07604 D12 0.94340 0.00007 0.00000 0.01171 0.01171 0.95511 D13 3.07308 0.00021 0.00000 0.01507 0.01507 3.08816 D14 -1.08104 0.00007 0.00000 0.01194 0.01194 -1.06910 D15 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D17 3.13041 0.00018 0.00000 0.00846 0.00846 3.13887 D18 -0.00892 0.00008 0.00000 0.00404 0.00404 -0.00488 D19 -2.06938 0.00003 0.00000 -0.00666 -0.00666 -2.07604 D20 0.05968 -0.00010 0.00000 -0.00979 -0.00979 0.04988 D21 2.18936 0.00004 0.00000 -0.00643 -0.00643 2.18293 D22 1.08104 -0.00007 0.00000 -0.01194 -0.01194 1.06910 D23 -3.07308 -0.00021 0.00000 -0.01507 -0.01507 -3.08816 D24 -0.94340 -0.00007 0.00000 -0.01171 -0.01171 -0.95511 D25 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D26 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D27 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D35 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 0.08269 -0.00014 0.00000 -0.01358 -0.01358 0.06912 D38 2.07530 -0.00024 0.00000 -0.01498 -0.01498 2.06032 D39 -1.90804 -0.00024 0.00000 -0.01516 -0.01516 -1.92320 D40 2.20487 0.00003 0.00000 -0.01003 -0.01003 2.19483 D41 -2.08571 -0.00007 0.00000 -0.01143 -0.01143 -2.09714 D42 0.21413 -0.00007 0.00000 -0.01162 -0.01161 0.20252 D43 -2.03814 0.00003 0.00000 -0.01029 -0.01029 -2.04842 D44 -0.04553 -0.00007 0.00000 -0.01169 -0.01169 -0.05722 D45 2.25431 -0.00007 0.00000 -0.01187 -0.01187 2.24244 D46 -0.08269 0.00014 0.00000 0.01358 0.01358 -0.06912 D47 -2.07530 0.00024 0.00000 0.01497 0.01498 -2.06032 D48 1.90804 0.00024 0.00000 0.01516 0.01516 1.92320 D49 2.03814 -0.00003 0.00000 0.01029 0.01029 2.04842 D50 0.04553 0.00007 0.00000 0.01169 0.01169 0.05722 D51 -2.25431 0.00007 0.00000 0.01187 0.01187 -2.24244 D52 -2.20487 -0.00003 0.00000 0.01003 0.01003 -2.19483 D53 2.08571 0.00007 0.00000 0.01143 0.01143 2.09714 D54 -0.21413 0.00007 0.00000 0.01162 0.01161 -0.20252 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044011 0.001800 NO RMS Displacement 0.010276 0.001200 NO Predicted change in Energy=-2.115321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542549 0.603712 0.008806 2 6 0 -0.542545 -0.815572 0.008841 3 6 0 -1.745029 -1.514946 -0.067112 4 6 0 -2.951247 -0.803816 -0.144542 5 6 0 -2.951251 0.591933 -0.144576 6 6 0 -1.745037 1.303075 -0.067180 7 6 0 0.801000 1.243123 0.098240 8 6 0 0.801008 -1.454971 0.098306 9 1 0 -1.750334 -2.603352 -0.068521 10 1 0 -3.892890 -1.348431 -0.204080 11 1 0 -3.892898 1.136539 -0.204140 12 1 0 -1.750349 2.391480 -0.068642 13 1 0 0.861748 1.954527 0.947885 14 1 0 1.012721 -2.080730 -0.793611 15 16 0 1.950275 -0.105917 0.260608 16 8 0 2.852184 -0.105942 -0.870401 17 8 0 2.505269 -0.105883 1.596169 18 1 0 0.861759 -2.166333 0.947986 19 1 0 1.012710 1.868839 -0.793708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437300 1.393147 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794007 2.428974 1.395749 0.000000 6 C 1.393148 2.437300 2.818020 2.428974 1.402378 7 C 1.490627 2.459945 3.757199 4.281152 3.816071 8 C 2.459945 1.490627 2.552110 3.816071 4.281152 9 H 3.427825 2.158911 1.088420 2.164787 3.414357 10 H 3.883422 3.399130 2.158656 1.089423 2.157600 11 H 3.399131 3.883422 3.415039 2.157600 1.089423 12 H 2.158911 3.427825 3.906430 3.414357 2.164786 13 H 2.163012 3.244579 4.456764 4.831230 4.193936 14 H 3.204523 2.159492 2.907421 4.214836 4.824671 15 S 2.604064 2.604064 3.968379 4.967508 4.967508 16 O 3.577824 3.577824 4.874929 5.890137 5.890137 17 O 3.508909 3.508909 4.776714 5.769814 5.769814 18 H 3.244579 2.163011 2.872294 4.193935 4.831229 19 H 2.159492 3.204523 4.425276 4.824671 4.214837 6 7 8 9 10 6 C 0.000000 7 C 2.552110 0.000000 8 C 3.757199 2.698093 0.000000 9 H 3.906430 4.618710 2.802848 0.000000 10 H 3.415039 5.370303 4.704834 2.486715 0.000000 11 H 2.158656 4.704835 5.370303 4.312280 2.484970 12 H 1.088420 2.802849 4.618710 4.994832 4.312280 13 H 2.872295 1.109812 3.514277 5.350730 5.902807 14 H 4.425276 3.447930 1.109916 2.904026 4.994881 15 S 3.968380 1.779636 1.779636 4.476608 5.991857 16 O 4.874929 2.639242 2.639241 5.297475 6.890848 17 O 4.776714 2.639723 2.639723 5.207562 6.761750 18 H 4.456763 3.514278 1.109812 2.836777 4.960132 19 H 2.907422 1.109916 3.447929 5.306675 5.896049 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.960133 2.836778 0.000000 14 H 5.896049 5.306675 4.397601 0.000000 15 S 5.991858 4.476608 2.429541 2.426988 0.000000 16 O 6.890848 5.297476 3.393160 2.699871 1.446589 17 O 6.761750 5.207563 2.714170 3.440751 1.446286 18 H 5.902807 5.350730 4.120860 1.750222 2.429541 19 H 4.994881 2.904027 1.750223 3.949568 2.426988 16 17 18 19 16 O 0.000000 17 O 2.490847 0.000000 18 H 3.393160 2.714170 0.000000 19 H 2.699871 3.440751 4.397601 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 0.698254 -0.709642 -0.029609 2 6 0 0.698254 0.709642 -0.029609 3 6 0 1.902892 1.409010 -0.005299 4 6 0 3.111368 0.697875 0.017882 5 6 0 3.111368 -0.697875 0.017882 6 6 0 1.902892 -1.409010 -0.005299 7 6 0 -0.648082 -1.349047 -0.052217 8 6 0 -0.648082 1.349047 -0.052217 9 1 0 1.908302 2.497416 -0.006288 10 1 0 4.054702 1.242485 0.036858 11 1 0 4.054703 -1.242485 0.036858 12 1 0 1.908302 -2.497416 -0.006288 13 1 0 -0.779291 -2.060430 0.789448 14 1 0 -0.784874 1.974784 -0.958668 15 16 0 -1.806873 0.000000 0.013965 16 8 0 -2.611585 0.000000 -1.188141 17 8 0 -2.471027 0.000000 1.298738 18 1 0 -0.779290 2.060430 0.789448 19 1 0 -0.784874 -1.974784 -0.958669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272473 0.6761575 0.6003128 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 340.9720075109 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:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.001000 0.000000 Ang= -0.11 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) = -0.101578735264 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9971 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 0.000014560 -0.000006959 0.000131955 2 6 0.000014614 0.000007003 0.000131959 3 6 0.000018678 -0.000007611 -0.000282924 4 6 -0.000011399 -0.000008589 0.000040672 5 6 -0.000011446 0.000008512 0.000040680 6 6 0.000018734 0.000007666 -0.000282940 7 6 -0.000012150 -0.000030387 0.000072831 8 6 -0.000012178 0.000030268 0.000072880 9 1 -0.000005012 -0.000003180 0.000095073 10 1 0.000001113 0.000000207 -0.000010837 11 1 0.000001153 -0.000000179 -0.000010834 12 1 -0.000004979 0.000003150 0.000095081 13 1 -0.000059038 -0.000172123 0.000008396 14 1 0.000059493 -0.000173153 -0.000015965 15 16 -0.000013066 0.000000033 0.000200944 16 8 -0.000125382 0.000000006 -0.000136397 17 8 0.000125846 0.000000006 -0.000143016 18 1 -0.000059018 0.000172173 0.000008374 19 1 0.000059477 0.000173159 -0.000015931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282940 RMS 0.000091404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121799 RMS 0.000045930 Search for a local minimum. Step number 2 out of a maximum of 114 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 1 2 DE= -3.33D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 5.0454D-01 2.0076D-01 Trust test= 1.57D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33102 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97507 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.43551977D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39825 -1.39825 Iteration 1 RMS(Cart)= 0.02386150 RMS(Int)= 0.00030271 Iteration 2 RMS(Cart)= 0.00037466 RMS(Int)= 0.00005823 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R19 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 R20 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95176 A20 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A21 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A22 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.95788 0.00000 -0.00260 0.00050 -0.00204 1.95584 A25 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A26 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A27 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95176 A28 1.95788 0.00000 -0.00260 0.00050 -0.00204 1.95584 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A31 1.72063 0.00000 0.00037 0.00045 0.00051 1.72113 A32 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A33 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A34 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A35 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13821 -0.00002 -0.00704 0.00076 -0.00628 3.13870 D3 3.13821 0.00002 0.00704 -0.00076 0.00628 -3.13870 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00206 -0.00504 -0.00297 3.13979 D7 -3.13887 -0.00001 -0.01184 0.00442 -0.00742 3.13690 D8 0.00488 -0.00006 -0.00565 -0.00420 -0.00985 -0.00497 D9 -2.18293 0.00004 0.00899 0.01375 0.02276 -2.16017 D10 -0.04988 0.00004 0.01369 0.01257 0.02627 -0.02362 D11 2.07604 0.00004 0.00931 0.01386 0.02315 2.09920 D12 0.95511 0.00007 0.01638 0.01294 0.02934 0.98445 D13 3.08816 0.00007 0.02108 0.01177 0.03285 3.12101 D14 -1.06910 0.00007 0.01670 0.01306 0.02974 -1.03937 D15 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D17 3.13887 0.00001 0.01183 -0.00442 0.00742 -3.13690 D18 -0.00488 0.00006 0.00565 0.00420 0.00985 0.00497 D19 -2.07604 -0.00004 -0.00931 -0.01386 -0.02315 -2.09920 D20 0.04988 -0.00004 -0.01370 -0.01257 -0.02627 0.02362 D21 2.18293 -0.00004 -0.00899 -0.01374 -0.02276 2.16017 D22 1.06910 -0.00007 -0.01670 -0.01306 -0.02973 1.03937 D23 -3.08816 -0.00007 -0.02108 -0.01177 -0.03285 -3.12101 D24 -0.95511 -0.00007 -0.01638 -0.01295 -0.02934 -0.98445 D25 -0.00099 0.00002 -0.00414 0.00359 -0.00054 -0.00153 D26 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13978 D28 0.00209 -0.00004 0.00200 -0.00501 -0.00301 -0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14070 D31 3.14066 0.00000 0.00003 0.00001 0.00004 3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00414 -0.00359 0.00054 0.00153 D34 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13978 D35 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00200 0.00501 0.00301 0.00092 D37 0.06912 -0.00006 -0.01898 -0.01742 -0.03640 0.03272 D38 2.06032 -0.00010 -0.02094 -0.01806 -0.03904 2.02129 D39 -1.92320 -0.00009 -0.02119 -0.01815 -0.03932 -1.96252 D40 2.19483 -0.00005 -0.01403 -0.01877 -0.03282 2.16202 D41 -2.09714 -0.00009 -0.01599 -0.01942 -0.03545 -2.13260 D42 0.20252 -0.00008 -0.01624 -0.01951 -0.03574 0.16678 D43 -2.04842 -0.00005 -0.01438 -0.01888 -0.03324 -2.08166 D44 -0.05722 -0.00009 -0.01635 -0.01952 -0.03588 -0.09309 D45 2.24244 -0.00008 -0.01660 -0.01962 -0.03616 2.20628 D46 -0.06912 0.00006 0.01898 0.01742 0.03640 -0.03272 D47 -2.06032 0.00010 0.02094 0.01806 0.03904 -2.02129 D48 1.92320 0.00009 0.02120 0.01815 0.03932 1.96252 D49 2.04842 0.00005 0.01438 0.01888 0.03324 2.08166 D50 0.05722 0.00009 0.01634 0.01952 0.03588 0.09309 D51 -2.24244 0.00008 0.01660 0.01961 0.03616 -2.20628 D52 -2.19483 0.00005 0.01403 0.01877 0.03282 -2.16202 D53 2.09714 0.00009 0.01599 0.01942 0.03545 2.13260 D54 -0.20252 0.00008 0.01624 0.01951 0.03574 -0.16678 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098169 0.001800 NO RMS Displacement 0.023858 0.001200 NO Predicted change in Energy=-3.535265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543663 0.603695 0.021698 2 6 0 -0.543659 -0.815555 0.021733 3 6 0 -1.745224 -1.514917 -0.067847 4 6 0 -2.950462 -0.803829 -0.159609 5 6 0 -2.950466 0.591945 -0.159643 6 6 0 -1.745232 1.303045 -0.067916 7 6 0 0.799223 1.243332 0.117917 8 6 0 0.799231 -1.455180 0.117983 9 1 0 -1.750697 -2.603331 -0.066530 10 1 0 -3.891297 -1.348466 -0.230364 11 1 0 -3.891304 1.136574 -0.230425 12 1 0 -1.750711 2.391460 -0.066652 13 1 0 0.864638 1.937402 0.980874 14 1 0 1.003589 -2.099451 -0.762924 15 16 0 1.952918 -0.105917 0.241270 16 8 0 2.812338 -0.105943 -0.922350 17 8 0 2.557096 -0.105883 1.555159 18 1 0 0.864650 -2.149206 0.980974 19 1 0 1.003577 1.887562 -0.763021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437270 1.393158 0.000000 4 C 2.794043 2.413653 1.402378 0.000000 5 C 2.413653 2.794043 2.428972 1.395774 0.000000 6 C 1.393158 2.437270 2.817962 2.428972 1.402378 7 C 1.490550 2.460001 3.757214 4.281125 3.815955 8 C 2.460001 1.490550 2.551931 3.815955 4.281125 9 H 3.427788 2.158905 1.088429 2.164789 3.414368 10 H 3.883441 3.399151 2.158645 1.089406 2.157628 11 H 3.399150 3.883441 3.415040 2.157629 1.089406 12 H 2.158905 3.427788 3.906381 3.414368 2.164789 13 H 2.163817 3.237595 4.453055 4.834256 4.203100 14 H 3.211950 2.158252 2.894958 4.204420 4.821008 15 S 2.604742 2.604742 3.969520 4.968996 4.968996 16 O 3.557747 3.557746 4.846314 5.854800 5.854800 17 O 3.531248 3.531248 4.809312 5.810400 5.810400 18 H 3.237595 2.163817 2.883364 4.203100 4.834256 19 H 2.158252 3.211950 4.429000 4.821008 4.204420 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757214 2.698512 0.000000 9 H 3.906381 4.618759 2.802575 0.000000 10 H 3.415039 5.370260 4.704656 2.486704 0.000000 11 H 2.158644 4.704655 5.370260 4.312302 2.485040 12 H 1.088429 2.802575 4.618759 4.994791 4.312302 13 H 2.883364 1.109372 3.501210 5.343714 5.906178 14 H 4.429000 3.462925 1.110336 2.885299 4.980713 15 S 3.969520 1.779523 1.779523 4.477564 5.993431 16 O 4.846314 2.637297 2.637296 5.271685 6.852841 17 O 4.809312 2.641243 2.641243 5.236812 6.805430 18 H 4.453055 3.501209 1.109371 2.853687 4.972681 19 H 2.894959 1.110335 3.462925 5.314061 5.891977 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 H 4.972680 2.853687 0.000000 14 H 5.891977 5.314061 4.399582 0.000000 15 S 5.993430 4.477564 2.430333 2.425657 0.000000 16 O 6.852841 5.271685 3.404564 2.696491 1.446587 17 O 6.805429 5.236812 2.714633 3.429462 1.446145 18 H 5.906178 5.343714 4.086608 1.750131 2.430333 19 H 4.980713 2.885298 1.750130 3.987014 2.425656 16 17 18 19 16 O 0.000000 17 O 2.490623 0.000000 18 H 3.404564 2.714632 0.000000 19 H 2.696492 3.429462 4.399581 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 0.698685 -0.709625 -0.009042 2 6 0 0.698685 0.709625 -0.009043 3 6 0 1.903557 1.408981 -0.000500 4 6 0 3.112261 0.697887 0.006201 5 6 0 3.112261 -0.697887 0.006201 6 6 0 1.903557 -1.408981 -0.000500 7 6 0 -0.647580 -1.349256 -0.022477 8 6 0 -0.647580 1.349256 -0.022477 9 1 0 1.908910 2.497395 0.001233 10 1 0 4.055736 1.242520 0.012279 11 1 0 4.055735 -1.242520 0.012278 12 1 0 1.908909 -2.497395 0.001232 13 1 0 -0.783051 -2.043304 0.832304 14 1 0 -0.779525 1.993507 -0.917114 15 16 0 -1.807482 0.000000 0.006490 16 8 0 -2.569296 0.000000 -1.223247 17 8 0 -2.516642 0.000000 1.266819 18 1 0 -0.783051 2.043304 0.832304 19 1 0 -0.779526 -1.993507 -0.917114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277504 0.6758372 0.6000041 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 340.9569486324 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:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002249 0.000000 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101622754962 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9971 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 0.000018469 -0.000041826 0.000035163 2 6 0.000018476 0.000042018 0.000035248 3 6 -0.000022889 -0.000012176 0.000031008 4 6 0.000004289 0.000006989 0.000081119 5 6 0.000004420 -0.000006836 0.000081105 6 6 -0.000022657 0.000011966 0.000030958 7 6 0.000025319 -0.000005584 -0.000297891 8 6 0.000025367 0.000005666 -0.000298058 9 1 0.000002974 0.000000306 -0.000040354 10 1 -0.000004353 -0.000000548 -0.000018056 11 1 -0.000004495 0.000000499 -0.000018048 12 1 0.000002926 -0.000000328 -0.000040313 13 1 -0.000103026 -0.000168291 0.000152057 14 1 0.000091314 -0.000214938 0.000084128 15 16 -0.000062412 -0.000000144 -0.000000134 16 8 0.000105214 0.000000036 -0.000084019 17 8 -0.000067198 0.000000033 0.000029923 18 1 -0.000103017 0.000168185 0.000152130 19 1 0.000091278 0.000214975 0.000084036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298058 RMS 0.000091849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165270 RMS 0.000064706 Search for a local minimum. Step number 3 out of a maximum of 114 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 1 2 3 DE= -4.40D-05 DEPred=-3.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4526D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32994 0.33102 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45685 0.46113 0.46665 0.97561 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.06991028D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47583 -0.79900 0.32316 Iteration 1 RMS(Cart)= 0.01270227 RMS(Int)= 0.00008456 Iteration 2 RMS(Cart)= 0.00010225 RMS(Int)= 0.00002566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 R16 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 R20 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00001 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00002 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.95176 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A22 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A25 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.95176 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A28 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A33 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A34 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A35 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D3 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00069 -0.00206 -0.00137 -0.00290 D6 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D7 3.13690 0.00009 -0.00079 0.00014 -0.00065 3.13624 D8 -0.00497 0.00008 -0.00338 0.00456 0.00118 -0.00379 D9 -2.16017 0.00013 0.00875 0.00792 0.01669 -2.14348 D10 -0.02362 -0.00002 0.00933 0.00540 0.01474 -0.00888 D11 2.09920 0.00012 0.00886 0.00782 0.01667 2.11587 D12 0.98445 0.00006 0.01018 0.00582 0.01601 1.00046 D13 3.12101 -0.00009 0.01076 0.00330 0.01406 3.13506 D14 -1.03937 0.00005 0.01029 0.00571 0.01599 -1.02338 D15 0.00153 -0.00001 -0.00069 0.00206 0.00137 0.00290 D16 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D17 -3.13690 -0.00009 0.00079 -0.00014 0.00066 -3.13624 D18 0.00497 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D19 -2.09920 -0.00012 -0.00886 -0.00782 -0.01667 -2.11587 D20 0.02362 0.00002 -0.00933 -0.00540 -0.01474 0.00888 D21 2.16017 -0.00013 -0.00875 -0.00792 -0.01669 2.14348 D22 1.03937 -0.00005 -0.01029 -0.00571 -0.01599 1.02338 D23 -3.12101 0.00009 -0.01076 -0.00330 -0.01406 -3.13506 D24 -0.98445 -0.00006 -0.01018 -0.00582 -0.01601 -1.00046 D25 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D26 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D27 3.13978 0.00000 -0.00188 0.00234 0.00046 3.14024 D28 -0.00092 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14070 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D31 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00291 D34 -3.13978 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D36 0.00092 0.00001 0.00189 -0.00138 0.00051 0.00143 D37 0.03272 0.00003 -0.01293 -0.00748 -0.02042 0.01230 D38 2.02129 0.00013 -0.01373 -0.00609 -0.01983 2.00145 D39 -1.96252 0.00014 -0.01381 -0.00609 -0.01989 -1.98241 D40 2.16202 -0.00017 -0.01237 -0.01043 -0.02281 2.13921 D41 -2.13260 -0.00006 -0.01317 -0.00903 -0.02223 -2.15482 D42 0.16678 -0.00005 -0.01325 -0.00903 -0.02228 0.14450 D43 -2.08166 -0.00016 -0.01249 -0.01033 -0.02281 -2.10448 D44 -0.09309 -0.00005 -0.01329 -0.00894 -0.02223 -0.11533 D45 2.20628 -0.00004 -0.01337 -0.00894 -0.02229 2.18399 D46 -0.03272 -0.00003 0.01293 0.00748 0.02042 -0.01230 D47 -2.02129 -0.00013 0.01373 0.00609 0.01983 -2.00145 D48 1.96252 -0.00014 0.01381 0.00609 0.01989 1.98241 D49 2.08166 0.00016 0.01249 0.01033 0.02281 2.10448 D50 0.09309 0.00005 0.01329 0.00894 0.02223 0.11532 D51 -2.20628 0.00004 0.01337 0.00894 0.02229 -2.18399 D52 -2.16202 0.00017 0.01237 0.01043 0.02281 -2.13921 D53 2.13260 0.00006 0.01317 0.00903 0.02223 2.15482 D54 -0.16678 0.00005 0.01325 0.00903 0.02228 -0.14450 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050161 0.001800 NO RMS Displacement 0.012702 0.001200 NO Predicted change in Energy=-9.642424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543934 0.603688 0.025130 2 6 0 -0.543930 -0.815548 0.025165 3 6 0 -1.745220 -1.514901 -0.068401 4 6 0 -2.949991 -0.803824 -0.165820 5 6 0 -2.949996 0.591940 -0.165854 6 6 0 -1.745229 1.303030 -0.068469 7 6 0 0.798495 1.243466 0.126668 8 6 0 0.798503 -1.455314 0.126734 9 1 0 -1.750674 -2.603315 -0.067541 10 1 0 -3.890412 -1.348451 -0.241911 11 1 0 -3.890419 1.136559 -0.241972 12 1 0 -1.750689 2.391444 -0.067663 13 1 0 0.864203 1.924149 1.000101 14 1 0 1.000842 -2.113494 -0.744561 15 16 0 1.954004 -0.105917 0.229400 16 8 0 2.793314 -0.105944 -0.948894 17 8 0 2.580633 -0.105884 1.532676 18 1 0 0.864216 -2.135952 1.000200 19 1 0 1.000830 1.901606 -0.744658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413658 1.402353 0.000000 5 C 2.413658 2.794041 2.428942 1.395764 0.000000 6 C 1.393179 2.437265 2.817931 2.428943 1.402353 7 C 1.490551 2.460071 3.757277 4.281133 3.815919 8 C 2.460071 1.490551 2.551893 3.815919 4.281133 9 H 3.427781 2.158920 1.088428 2.164761 3.414337 10 H 3.883436 3.399156 2.158624 1.089404 2.157611 11 H 3.399155 3.883436 3.415003 2.157612 1.089403 12 H 2.158920 3.427781 3.906349 3.414337 2.164761 13 H 2.162645 3.230987 4.447230 4.832110 4.205038 14 H 3.218981 2.159505 2.890738 4.202293 4.823214 15 S 2.604796 2.604796 3.969658 4.969149 4.969149 16 O 3.548173 3.548173 4.833087 5.838305 5.838305 17 O 3.541060 3.541060 4.823048 5.827505 5.827506 18 H 3.230987 2.162645 2.887346 4.205038 4.832110 19 H 2.159506 3.218982 4.435160 4.823215 4.202293 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757278 2.698780 0.000000 9 H 3.906349 4.618843 2.802490 0.000000 10 H 3.415003 5.370264 4.704598 2.486678 0.000000 11 H 2.158624 4.704598 5.370264 4.312261 2.485010 12 H 1.088428 2.802490 4.618843 4.994759 4.312261 13 H 2.887346 1.109293 3.491110 5.336232 5.904141 14 H 4.435160 3.474071 1.110539 2.875608 4.976175 15 S 3.969658 1.779492 1.779492 4.477701 5.993599 16 O 4.833087 2.637621 2.637621 5.259418 6.834899 17 O 4.823048 2.640762 2.640762 5.249579 6.824043 18 H 4.447230 3.491110 1.109293 2.862891 4.976895 19 H 2.890738 1.110539 3.474071 5.321990 5.894055 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 4.976895 2.862891 0.000000 14 H 5.894055 5.321990 4.400577 0.000000 15 S 5.993598 4.477701 2.429571 2.426413 0.000000 16 O 6.834899 5.259418 3.411939 2.699068 1.446658 17 O 6.824043 5.249579 2.711236 3.422287 1.446095 18 H 5.904140 5.336232 4.060101 1.750246 2.429570 19 H 4.976175 2.875608 1.750246 4.015101 2.426413 16 17 18 19 16 O 0.000000 17 O 2.490667 0.000000 18 H 3.411938 2.711235 0.000000 19 H 2.699068 3.422287 4.400577 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 0.698725 -0.709618 -0.001243 2 6 0 0.698725 0.709618 -0.001243 3 6 0 1.903654 1.408966 0.001627 4 6 0 3.112353 0.697882 0.000968 5 6 0 3.112353 -0.697882 0.000968 6 6 0 1.903654 -1.408966 0.001627 7 6 0 -0.647528 -1.349390 -0.007465 8 6 0 -0.647528 1.349390 -0.007465 9 1 0 1.909026 2.497379 0.002894 10 1 0 4.055850 1.242505 0.000380 11 1 0 4.055849 -1.242505 0.000379 12 1 0 1.909026 -2.497379 0.002894 13 1 0 -0.782939 -2.030051 0.857923 14 1 0 -0.779475 2.007550 -0.892175 15 16 0 -1.807545 0.000000 0.002417 16 8 0 -2.549851 0.000000 -1.239275 17 8 0 -2.536480 0.000000 1.251356 18 1 0 -0.782939 2.030050 0.857923 19 1 0 -0.779476 -2.007550 -0.892175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277329 0.6758075 0.5999654 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 340.9542548423 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:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000986 0.000000 Ang= 0.11 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) = -0.101637665512 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 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 0.000017418 -0.000039587 0.000089492 2 6 0.000017418 0.000039811 0.000089539 3 6 0.000004872 -0.000015899 -0.000114748 4 6 -0.000005863 -0.000005441 0.000068089 5 6 -0.000005724 0.000005584 0.000068102 6 6 0.000005087 0.000015660 -0.000114776 7 6 0.000029525 0.000020787 -0.000405575 8 6 0.000029630 -0.000020698 -0.000405705 9 1 0.000002113 -0.000000819 -0.000002128 10 1 -0.000010633 -0.000002538 0.000026996 11 1 -0.000010729 0.000002490 0.000026996 12 1 0.000002081 0.000000814 -0.000002105 13 1 -0.000050073 -0.000040134 0.000191664 14 1 0.000019737 -0.000051599 0.000170118 15 16 -0.000035477 -0.000000121 -0.000248503 16 8 0.000058337 0.000000025 0.000042169 17 8 -0.000037358 0.000000028 0.000158582 18 1 -0.000050063 0.000040038 0.000191732 19 1 0.000019703 0.000051598 0.000170060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405705 RMS 0.000105124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126732 RMS 0.000056153 Search for a local minimum. Step number 4 out of a maximum of 114 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 1 2 3 4 DE= -1.49D-05 DEPred=-9.64D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2118D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33605 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46665 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38493265D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77578 -0.68689 -0.69062 0.60173 Iteration 1 RMS(Cart)= 0.00745819 RMS(Int)= 0.00003532 Iteration 2 RMS(Cart)= 0.00003976 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R16 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 R20 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.95020 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A22 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A25 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.95020 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A28 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A31 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A32 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A33 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A34 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A35 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13935 0.00005 0.00297 -0.00077 0.00220 3.14155 D3 -3.13935 -0.00005 -0.00297 0.00077 -0.00220 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00079 D6 3.14026 -0.00001 -0.00079 0.00100 0.00021 3.14046 D7 3.13624 0.00011 0.00393 0.00059 0.00451 3.14076 D8 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D9 -2.14348 0.00009 0.01110 0.00172 0.01282 -2.13067 D10 -0.00888 -0.00002 0.00787 0.00126 0.00913 0.00025 D11 2.11587 0.00009 0.01098 0.00170 0.01268 2.12855 D12 1.00046 0.00004 0.00798 0.00253 0.01051 1.01097 D13 3.13506 -0.00007 0.00475 0.00207 0.00683 -3.14130 D14 -1.02338 0.00003 0.00786 0.00251 0.01037 -1.01300 D15 0.00290 -0.00005 -0.00067 -0.00143 -0.00210 0.00079 D16 -3.14026 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D17 -3.13624 -0.00011 -0.00393 -0.00059 -0.00451 -3.14076 D18 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D19 -2.11587 -0.00009 -0.01098 -0.00170 -0.01268 -2.12855 D20 0.00888 0.00002 -0.00787 -0.00126 -0.00913 -0.00026 D21 2.14348 -0.00009 -0.01110 -0.00172 -0.01282 2.13067 D22 1.02338 -0.00003 -0.00786 -0.00251 -0.01037 1.01300 D23 -3.13506 0.00007 -0.00475 -0.00207 -0.00683 3.14130 D24 -1.00046 -0.00004 -0.00798 -0.00253 -0.01051 -1.01097 D25 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D26 3.13861 0.00006 -0.00008 0.00216 0.00209 3.14070 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00153 0.00172 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D34 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D36 0.00143 0.00001 0.00153 -0.00172 -0.00020 0.00123 D37 0.01230 0.00002 -0.01091 -0.00175 -0.01266 -0.00035 D38 2.00145 0.00012 -0.00984 -0.00086 -0.01069 1.99076 D39 -1.98241 0.00013 -0.00980 -0.00083 -0.01064 -1.99305 D40 2.13921 -0.00012 -0.01458 -0.00219 -0.01676 2.12245 D41 -2.15482 -0.00002 -0.01351 -0.00130 -0.01480 -2.16962 D42 0.14450 -0.00002 -0.01347 -0.00127 -0.01475 0.12975 D43 -2.10448 -0.00011 -0.01446 -0.00213 -0.01660 -2.12107 D44 -0.11533 -0.00001 -0.01340 -0.00124 -0.01464 -0.12996 D45 2.18399 -0.00001 -0.01336 -0.00121 -0.01458 2.16941 D46 -0.01230 -0.00002 0.01091 0.00175 0.01266 0.00035 D47 -2.00145 -0.00012 0.00984 0.00086 0.01069 -1.99076 D48 1.98241 -0.00013 0.00980 0.00083 0.01064 1.99305 D49 2.10448 0.00011 0.01446 0.00213 0.01660 2.12107 D50 0.11532 0.00001 0.01340 0.00124 0.01464 0.12996 D51 -2.18399 0.00001 0.01336 0.00121 0.01458 -2.16941 D52 -2.13921 0.00012 0.01457 0.00219 0.01676 -2.12245 D53 2.15482 0.00002 0.01351 0.00130 0.01480 2.16962 D54 -0.14450 0.00002 0.01347 0.00127 0.01475 -0.12975 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026048 0.001800 NO RMS Displacement 0.007458 0.001200 NO Predicted change in Energy=-4.467245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543781 0.603674 0.023908 2 6 0 -0.543777 -0.815534 0.023943 3 6 0 -1.744943 -1.514902 -0.071474 4 6 0 -2.949770 -0.803832 -0.168189 5 6 0 -2.949775 0.591949 -0.168224 6 6 0 -1.744951 1.303030 -0.071543 7 6 0 0.798196 1.243577 0.130463 8 6 0 0.798204 -1.455424 0.130529 9 1 0 -1.750358 -2.603315 -0.070815 10 1 0 -3.890254 -1.348452 -0.243753 11 1 0 -3.890261 1.136559 -0.243814 12 1 0 -1.750372 2.391443 -0.070937 13 1 0 0.862253 1.913823 1.012498 14 1 0 1.000787 -2.124137 -0.732276 15 16 0 1.954532 -0.105918 0.221884 16 8 0 2.784972 -0.105944 -0.962678 17 8 0 2.590805 -0.105884 1.520585 18 1 0 0.862265 -2.125627 1.012596 19 1 0 1.000775 1.912249 -0.732374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757332 4.281160 3.815904 8 C 2.460118 1.490548 2.551851 3.815904 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414352 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157629 1.089417 12 H 2.158929 3.427766 3.906349 3.414352 2.164766 13 H 2.161187 3.225454 4.441691 4.828167 4.203928 14 H 3.224664 2.161015 2.889093 4.203368 4.827236 15 S 2.604666 2.604666 3.969561 4.969047 4.969047 16 O 3.543658 3.543657 4.826959 5.831426 5.831426 17 O 3.545299 3.545299 4.828943 5.834130 5.834130 18 H 3.225454 2.161187 2.888897 4.203928 4.828167 19 H 2.161015 3.224665 4.440847 4.827237 4.203368 6 7 8 9 10 6 C 0.000000 7 C 2.551851 0.000000 8 C 3.757332 2.699001 0.000000 9 H 3.906349 4.618898 2.802385 0.000000 10 H 3.415016 5.370309 4.704590 2.486714 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485011 12 H 1.088427 2.802385 4.618898 4.994758 4.312282 13 H 2.888897 1.109648 3.483360 5.329525 5.899739 14 H 4.440847 3.482364 1.110247 2.869832 4.976206 15 S 3.969561 1.779496 1.779496 4.477597 5.993516 16 O 4.826959 2.638833 2.638833 5.253712 6.827834 17 O 4.828943 2.639495 2.639495 5.255036 6.830885 18 H 4.441691 3.483360 1.109648 2.868407 4.976831 19 H 2.889093 1.110247 3.482364 5.328857 5.898567 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976831 2.868407 0.000000 14 H 5.898567 5.328856 4.400972 0.000000 15 S 5.993516 4.477597 2.428477 2.427604 0.000000 16 O 6.827834 5.253712 3.417255 2.703609 1.446657 17 O 6.830885 5.255036 2.706523 3.417146 1.446191 18 H 5.899739 5.329525 4.039450 1.750363 2.428477 19 H 4.976205 2.869832 1.750363 4.036386 2.427604 16 17 18 19 16 O 0.000000 17 O 2.490843 0.000000 18 H 3.417255 2.706523 0.000000 19 H 2.703609 3.417146 4.400972 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 0.698652 -0.709604 0.000592 2 6 0 0.698652 0.709604 0.000592 3 6 0 1.903606 1.408966 0.000553 4 6 0 3.112305 0.697890 -0.000457 5 6 0 3.112305 -0.697890 -0.000457 6 6 0 1.903606 -1.408966 0.000553 7 6 0 -0.647552 -1.349501 0.000583 8 6 0 -0.647552 1.349501 0.000583 9 1 0 1.908956 2.497379 0.001612 10 1 0 4.055821 1.242506 -0.001339 11 1 0 4.055821 -1.242506 -0.001339 12 1 0 1.908956 -2.497379 0.001612 13 1 0 -0.781241 -2.019725 0.874795 14 1 0 -0.781188 2.018193 -0.875567 15 16 0 -1.807490 0.000000 0.000139 16 8 0 -2.541542 0.000000 -1.246450 17 8 0 -2.544582 0.000000 1.244391 18 1 0 -0.781241 2.019725 0.874795 19 1 0 -0.781188 -2.018193 -0.875567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275504 0.6758377 0.5999867 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 340.9540659548 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:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000397 0.000000 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) = -0.101644664429 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9971 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 -0.000001058 -0.000014383 0.000029137 2 6 -0.000001076 0.000014426 0.000029147 3 6 -0.000005948 -0.000002992 0.000014718 4 6 0.000002185 -0.000003630 -0.000005365 5 6 0.000002207 0.000003651 -0.000005374 6 6 -0.000005918 0.000002943 0.000014711 7 6 0.000015979 0.000012833 -0.000217388 8 6 0.000016008 -0.000012791 -0.000217418 9 1 0.000003584 -0.000000542 -0.000030484 10 1 -0.000002398 0.000000376 0.000013086 11 1 -0.000002407 -0.000000387 0.000013086 12 1 0.000003582 0.000000553 -0.000030481 13 1 0.000013150 0.000027360 0.000092090 14 1 -0.000029279 0.000037848 0.000097330 15 16 0.000017448 -0.000000044 -0.000291852 16 8 -0.000057944 0.000000015 0.000131790 17 8 0.000048018 0.000000012 0.000173845 18 1 0.000013150 -0.000027379 0.000092100 19 1 -0.000029282 -0.000037867 0.000097323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291852 RMS 0.000070264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177241 RMS 0.000030863 Search for a local minimum. Step number 5 out of a maximum of 114 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 1 2 3 4 5 DE= -7.00D-06 DEPred=-4.47D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.4853D-01 2.1422D-01 Trust test= 1.57D+00 RLast= 7.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97481 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11402079D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48319 -0.71761 0.09021 0.42625 -0.28204 Iteration 1 RMS(Cart)= 0.00077419 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R16 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R19 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 R20 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A22 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A28 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A33 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A34 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A35 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D6 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D7 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D10 0.00025 -0.00001 -0.00007 -0.00016 -0.00023 0.00003 D11 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D12 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D13 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D14 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D15 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D16 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D17 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D20 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D21 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D22 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D23 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D24 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D25 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D26 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D39 -1.99305 0.00003 0.00092 0.00008 0.00100 -1.99206 D40 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D41 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D42 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D43 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D44 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D45 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D48 1.99305 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D49 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D50 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D51 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D52 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D53 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D54 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002861 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-3.210990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543732 0.603664 0.023304 2 6 0 -0.543728 -0.815524 0.023339 3 6 0 -1.744907 -1.514903 -0.071954 4 6 0 -2.949818 -0.803835 -0.167603 5 6 0 -2.949822 0.591951 -0.167637 6 6 0 -1.744915 1.303031 -0.072023 7 6 0 0.798246 1.243581 0.129847 8 6 0 0.798254 -1.455428 0.129912 9 1 0 -1.750222 -2.603317 -0.072328 10 1 0 -3.890377 -1.348447 -0.242314 11 1 0 -3.890385 1.136554 -0.242375 12 1 0 -1.750237 2.391446 -0.072451 13 1 0 0.862110 1.913061 1.012799 14 1 0 1.000871 -2.124856 -0.731959 15 16 0 1.954569 -0.105918 0.221652 16 8 0 2.786210 -0.105944 -0.961924 17 8 0 2.589448 -0.105884 1.521205 18 1 0 0.862122 -2.124865 1.012897 19 1 0 1.000859 1.912968 -0.732057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413682 1.402347 0.000000 5 C 2.413682 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161022 3.224994 4.441189 4.827595 4.203521 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544571 3.544571 4.828056 5.832896 5.832896 18 H 3.224994 2.161022 2.888868 4.203521 4.827595 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618895 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312290 2.485001 12 H 1.088428 2.802371 4.618895 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441314 3.482834 1.109959 2.869243 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254451 6.829502 18 H 4.441190 3.482856 1.109904 2.868968 4.976408 19 H 2.889108 1.109959 3.482834 5.329215 5.899226 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899226 5.329214 4.400933 0.000000 15 S 5.993542 4.477601 2.428097 2.427967 0.000000 16 O 6.829237 5.254281 3.417319 2.704871 1.446541 17 O 6.829502 5.254451 2.705238 3.417100 1.446343 18 H 5.899058 5.329114 4.037926 1.750364 2.428097 19 H 4.976633 2.869242 1.750364 4.037824 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417319 2.705238 0.000000 19 H 2.704871 3.417100 4.400933 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000034 10 1 0 4.055833 1.242500 -0.000082 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908943 -2.497382 0.000034 13 1 0 -0.781068 -2.018963 0.875211 14 1 0 -0.781348 2.018912 -0.875154 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543201 0.000000 1.245327 18 1 0 -0.781068 2.018963 0.875210 19 1 0 -0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 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 340.9535934424 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:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 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) = -0.101645179136 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 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 0.000001306 0.000000241 -0.000001910 2 6 0.000001298 -0.000000259 -0.000001908 3 6 -0.000004697 -0.000000232 0.000000157 4 6 0.000003399 -0.000004545 -0.000005036 5 6 0.000003391 0.000004542 -0.000005013 6 6 -0.000004724 0.000000241 0.000000160 7 6 0.000000635 -0.000001448 -0.000010071 8 6 0.000000641 0.000001466 -0.000010063 9 1 0.000000341 0.000000326 -0.000000810 10 1 0.000000241 0.000000494 0.000003360 11 1 0.000000246 -0.000000491 0.000003357 12 1 0.000000341 -0.000000324 -0.000000811 13 1 0.000008129 0.000006203 0.000009717 14 1 -0.000008894 0.000005538 0.000007025 15 16 0.000007407 -0.000000010 -0.000146527 16 8 -0.000039814 -0.000000003 0.000071066 17 8 0.000031514 0.000000000 0.000070573 18 1 0.000008128 -0.000006205 0.000009714 19 1 -0.000008889 -0.000005535 0.000007021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146527 RMS 0.000024869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081037 RMS 0.000011082 Search for a local minimum. Step number 6 out of a maximum of 114 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 1 2 3 4 5 6 DE= -5.15D-07 DEPred=-3.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03837 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27387 0.27463 0.30561 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92309 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62290268D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18755 -0.20168 -0.00440 0.03177 -0.01324 Iteration 1 RMS(Cart)= 0.00008295 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R20 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A19 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A22 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A25 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A33 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A34 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A35 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D10 0.00003 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D11 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D12 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D13 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D14 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D21 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D24 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D38 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D39 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D40 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D41 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D42 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D43 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D44 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D45 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D46 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D47 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D48 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D51 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D54 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.420427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5769 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3527 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3527 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.364 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.0206 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1164 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1365 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -124.3176 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 7.4295 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -7.4517 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 124.2954 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1164 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1365 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4517 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2954 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.3176 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543732 0.603664 0.023304 2 6 0 -0.543728 -0.815524 0.023339 3 6 0 -1.744907 -1.514903 -0.071954 4 6 0 -2.949818 -0.803835 -0.167603 5 6 0 -2.949822 0.591951 -0.167637 6 6 0 -1.744915 1.303031 -0.072023 7 6 0 0.798246 1.243581 0.129847 8 6 0 0.798254 -1.455428 0.129912 9 1 0 -1.750222 -2.603317 -0.072328 10 1 0 -3.890377 -1.348447 -0.242314 11 1 0 -3.890385 1.136554 -0.242375 12 1 0 -1.750237 2.391446 -0.072451 13 1 0 0.862110 1.913061 1.012799 14 1 0 1.000871 -2.124856 -0.731959 15 16 0 1.954569 -0.105918 0.221652 16 8 0 2.786210 -0.105944 -0.961924 17 8 0 2.589448 -0.105884 1.521205 18 1 0 0.862122 -2.124865 1.012897 19 1 0 1.000859 1.912968 -0.732057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413682 1.402347 0.000000 5 C 2.413682 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161022 3.224994 4.441189 4.827595 4.203521 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544571 3.544571 4.828056 5.832896 5.832896 18 H 3.224994 2.161022 2.888868 4.203521 4.827595 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618895 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312290 2.485001 12 H 1.088428 2.802371 4.618895 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441314 3.482834 1.109959 2.869243 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254451 6.829502 18 H 4.441190 3.482856 1.109904 2.868968 4.976408 19 H 2.889108 1.109959 3.482834 5.329215 5.899226 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899226 5.329214 4.400933 0.000000 15 S 5.993542 4.477601 2.428097 2.427967 0.000000 16 O 6.829237 5.254281 3.417319 2.704871 1.446541 17 O 6.829502 5.254451 2.705238 3.417100 1.446343 18 H 5.899058 5.329114 4.037926 1.750364 2.428097 19 H 4.976633 2.869242 1.750364 4.037824 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417319 2.705238 0.000000 19 H 2.704871 3.417100 4.400933 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000034 10 1 0 4.055833 1.242500 -0.000082 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908943 -2.497382 0.000034 13 1 0 -0.781068 -2.018963 0.875211 14 1 0 -0.781348 2.018912 -0.875154 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543201 0.000000 1.245327 18 1 0 -0.781068 2.018963 0.875210 19 1 0 -0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924259 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924115 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227113 14 H 0.227139 15 S 2.444420 16 O -0.924259 17 O -0.924115 18 H 0.227112 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924259 17 O -0.924115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535934424D+02 E-N=-6.097491948882D+02 KE=-3.445633123468D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|JIR15|05-Nov-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.5437324322,0.6036638003,0.0233041455|C, -0.5437282192,-0.8155238291,0.0233387948|C,-1.7449068292,-1.5149027493 ,-0.0719544232|C,-2.9498179079,-0.8038349459,-0.1676030923|C,-2.949822 0197,0.5919513324,-0.1676373993|C,-1.7449151469,1.3030309395,-0.072023 458|C,0.7982459759,1.2435813168,0.1298465232|C,0.7982540218,-1.4554281 681,0.1299122027|H,-1.7502222687,-2.6033174669,-0.0723283939|H,-3.8903 774449,-1.3484467607,-0.24231407|H,-3.8903847941,1.1365538933,-0.24237 51325|H,-1.7502370314,2.3914456036,-0.0724507145|H,0.8621103155,1.9130 611155,1.0127987416|H,1.0008712393,-2.1248559309,-0.7319587202|S,1.954 5688516,-0.1059177095,0.2216522308|O,2.7862104254,-0.1059439953,-0.961 9236594|O,2.5894476976,-0.105884198,1.5212053436|H,0.8621224432,-2.124 8645905,1.0128970116|H,1.0008592039,1.9129683973,-0.7320569304||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.153e-009|RMSF=2.487e -005|Dipole=-2.1893792,-0.0000107,-0.172933|PG=C01 [X(C8H8O2S1)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 05 14:48:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5437324322,0.6036638003,0.0233041455 C,0,-0.5437282192,-0.8155238291,0.0233387948 C,0,-1.7449068292,-1.5149027493,-0.0719544232 C,0,-2.9498179079,-0.8038349459,-0.1676030923 C,0,-2.9498220197,0.5919513324,-0.1676373993 C,0,-1.7449151469,1.3030309395,-0.072023458 C,0,0.7982459759,1.2435813168,0.1298465232 C,0,0.7982540218,-1.4554281681,0.1299122027 H,0,-1.7502222687,-2.6033174669,-0.0723283939 H,0,-3.8903774449,-1.3484467607,-0.24231407 H,0,-3.8903847941,1.1365538933,-0.2423751325 H,0,-1.7502370314,2.3914456036,-0.0724507145 H,0,0.8621103155,1.9130611155,1.0127987416 H,0,1.0008712393,-2.1248559309,-0.7319587202 S,0,1.9545688516,-0.1059177095,0.2216522308 O,0,2.7862104254,-0.1059439953,-0.9619236594 O,0,2.5894476976,-0.105884198,1.5212053436 H,0,0.8621224432,-2.1248645905,1.0128970116 H,0,1.0008592039,1.9129683973,-0.7320569304 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5769 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2717 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2717 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3527 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.364 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3527 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.364 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -122.0206 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 122.0121 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 57.976 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -57.9912 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0206 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9912 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.976 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1164 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1365 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) 121.5641 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -124.3176 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 7.4295 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) -121.5701 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -7.4517 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 124.2954 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1164 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1365 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4517 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2954 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.3176 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4295 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 -0.543732 0.603664 0.023304 2 6 0 -0.543728 -0.815524 0.023339 3 6 0 -1.744907 -1.514903 -0.071954 4 6 0 -2.949818 -0.803835 -0.167603 5 6 0 -2.949822 0.591951 -0.167637 6 6 0 -1.744915 1.303031 -0.072023 7 6 0 0.798246 1.243581 0.129847 8 6 0 0.798254 -1.455428 0.129912 9 1 0 -1.750222 -2.603317 -0.072328 10 1 0 -3.890377 -1.348447 -0.242314 11 1 0 -3.890385 1.136554 -0.242375 12 1 0 -1.750237 2.391446 -0.072451 13 1 0 0.862110 1.913061 1.012799 14 1 0 1.000871 -2.124856 -0.731959 15 16 0 1.954569 -0.105918 0.221652 16 8 0 2.786210 -0.105944 -0.961924 17 8 0 2.589448 -0.105884 1.521205 18 1 0 0.862122 -2.124865 1.012897 19 1 0 1.000859 1.912968 -0.732057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413682 1.402347 0.000000 5 C 2.413682 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164773 13 H 2.161022 3.224994 4.441189 4.827595 4.203521 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544571 3.544571 4.828056 5.832896 5.832896 18 H 3.224994 2.161022 2.888868 4.203521 4.827595 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618895 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312290 2.485001 12 H 1.088428 2.802371 4.618895 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441314 3.482834 1.109959 2.869243 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254451 6.829502 18 H 4.441190 3.482856 1.109904 2.868968 4.976408 19 H 2.889108 1.109959 3.482834 5.329215 5.899226 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899226 5.329214 4.400933 0.000000 15 S 5.993542 4.477601 2.428097 2.427967 0.000000 16 O 6.829237 5.254281 3.417319 2.704871 1.446541 17 O 6.829502 5.254451 2.705238 3.417100 1.446343 18 H 5.899058 5.329114 4.037926 1.750364 2.428097 19 H 4.976633 2.869242 1.750364 4.037824 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417319 2.705238 0.000000 19 H 2.704871 3.417100 4.400933 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000034 10 1 0 4.055833 1.242500 -0.000082 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908943 -2.497382 0.000034 13 1 0 -0.781068 -2.018963 0.875211 14 1 0 -0.781348 2.018912 -0.875154 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543201 0.000000 1.245327 18 1 0 -0.781068 2.018963 0.875210 19 1 0 -0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 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 340.9535934424 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:\Comp_Labs_Y3\Exercises\exp3chelofinalproduct.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) = -0.101645179137 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924259 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924115 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227113 14 H 0.227139 15 S 2.444420 16 O -0.924259 17 O -0.924115 18 H 0.227112 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924259 17 O -0.924115 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271822 14 H 0.271849 15 S 3.461497 16 O -1.257621 17 O -1.257627 18 H 0.271822 19 H 0.271849 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257621 17 O -1.257627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535934424D+02 E-N=-6.097491948993D+02 KE=-3.445633123110D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8288 -0.9802 -0.0872 -0.0094 0.4707 1.7031 Low frequencies --- 51.5819 127.8420 230.4197 Diagonal vibrational polarizability: 47.8227803 41.0217652 108.7768638 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 -- 51.5819 127.8420 230.4197 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4051 298.7353 299.2856 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9287 403.9902 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9639 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9518 796.5454 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0599 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0035 198.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6258 885.0648 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2306 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4416 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4304 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.10 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 14 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.10 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.2888 1136.9222 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8466 16.4576 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6439 29.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 12 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 13 1 -0.33 0.26 0.10 -0.18 0.34 0.26 0.19 -0.34 -0.27 14 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 15 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.10 0.18 0.34 -0.26 0.19 0.34 -0.27 19 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4375 1246.4579 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5490 291.7931 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 14 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 19 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.0961 1288.6221 1374.3368 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9258 0.2384 58.1375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1498.3638 1519.2200 1642.0488 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2101 78.3741 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1660.0087 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 0.07 0.32 -0.38 14 1 -0.03 -0.02 -0.03 0.07 -0.32 0.38 -0.07 0.32 -0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 -0.07 0.32 0.38 0.07 -0.32 -0.38 19 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 -0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0806 2745.4391 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3813 24.1866 4.3542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 -0.02 -0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 -0.02 0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 14 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 0.01 -0.05 -0.06 19 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8326 2758.3002 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7028 331.1392 81.6014 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036752670.391873007.97316 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.05 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651674 Total V=0 0.786100D+16 15.895478 36.600691 Vib (Bot) 0.240894D-60 -60.618173 -139.578502 Vib (Bot) 1 0.400704D+01 0.602824 1.388054 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550223 Vib (Bot) 8 0.439898D+00 -0.356648 -0.821213 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107111D+03 2.029833 4.673862 Vib (V=0) 1 0.453812D+01 0.656876 1.512512 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001310 0.000000237 -0.000001911 2 6 0.000001301 -0.000000254 -0.000001907 3 6 -0.000004703 -0.000000232 0.000000157 4 6 0.000003402 -0.000004550 -0.000005035 5 6 0.000003394 0.000004547 -0.000005014 6 6 -0.000004730 0.000000241 0.000000159 7 6 0.000000635 -0.000001448 -0.000010071 8 6 0.000000642 0.000001468 -0.000010063 9 1 0.000000342 0.000000326 -0.000000810 10 1 0.000000241 0.000000494 0.000003360 11 1 0.000000246 -0.000000491 0.000003357 12 1 0.000000341 -0.000000324 -0.000000811 13 1 0.000008129 0.000006203 0.000009717 14 1 -0.000008894 0.000005538 0.000007026 15 16 0.000007406 -0.000000017 -0.000146528 16 8 -0.000039815 -0.000000001 0.000071067 17 8 0.000031513 0.000000002 0.000070572 18 1 0.000008128 -0.000006205 0.000009714 19 1 -0.000008889 -0.000005535 0.000007021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146528 RMS 0.000024869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081038 RMS 0.000011082 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007841 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R20 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A22 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A33 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A34 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A35 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D12 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D13 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D39 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D40 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D41 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D42 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D43 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D44 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D45 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D48 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D51 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D54 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.245681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5769 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3527 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3527 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.364 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9987 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.0206 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9955 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1164 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1365 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -124.3176 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 7.4295 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -7.4517 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 124.2954 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1164 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1365 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4517 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2954 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.3176 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 05 14:48:38 2017.