============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.500 0.500 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. B1 1 0.49140 0.00091 -1.61812 0.00000 0.00000 0.00000 B2 1 -0.95759 -0.89246 -1.07926 0.00000 0.00000 0.00000 B3 1 -0.95884 0.89188 -1.07864 0.00000 0.00000 0.00000 B4 1 0.67411 -1.44505 -0.59108 0.00000 0.00000 0.00000 B5 1 0.67209 1.44640 -0.59007 0.00000 0.00000 0.00000 B6 1 1.67351 0.00127 -0.28498 0.00000 0.00000 0.00000 B7 1 -1.67640 -0.00127 0.28526 0.00000 0.00000 0.00000 B8 1 -0.66649 -1.43902 0.59005 0.00000 0.00000 0.00000 B9 1 -0.66850 1.43767 0.59105 0.00000 0.00000 0.00000 B10 1 0.95522 -0.88917 1.07667 0.00000 0.00000 0.00000 B11 1 0.95398 0.88975 1.07729 0.00000 0.00000 0.00000 B12 1 -0.49248 -0.00091 1.62183 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 249.13 248.71 248.07 3 ORTHOGONALIZATION MATRIX 0.810320 0.501209 -0.303598 0.432301 -0.161545 0.887141 0.395598 -0.850114 -0.347576 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP B1 0.88990 -1.22322 0.75604 0.00148 -0.00367 0.00222 B2 -0.89560 -1.22725 0.75500 0.00422 0.00036 0.00326 B3 -0.00248 -1.51549 -0.76261 0.00248 -0.00103 0.00435 B4 0.00142 0.00049 1.70058 -0.00142 -0.00049 -0.00506 B5 1.44870 -0.46659 -0.75863 -0.00641 -0.00204 0.00037 B6 1.44323 0.47044 0.76001 -0.00094 -0.00181 -0.00175 B7 -1.44566 -0.47144 -0.76125 0.00337 0.00281 0.00299 B8 -1.44046 0.46780 0.75458 -0.00184 0.00083 0.00368 B9 -0.00057 0.00310 -1.69208 0.00057 -0.00310 -0.00344 B10 0.00150 1.51174 0.75955 -0.00150 0.00478 -0.00129 B11 0.89192 1.22438 -0.75344 -0.00053 0.00251 -0.00482 B12 -0.89191 1.22604 -0.75776 0.00052 0.00085 -0.00050 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. B1 1 0.89139 -1.22689 0.75826 0.00272 0.00304 0.00261 * B2 1 -0.89139 -1.22689 0.75826 0.00272 0.00304 0.00261 B3 1 0.00000 -1.51652 -0.75826 0.00231 0.00336 0.00261 B4 1 0.00000 0.00000 1.69552 0.00231 0.00231 0.00357 B5 1 1.44229 -0.46863 -0.75826 0.00327 0.00243 0.00261 B6 1 1.44229 0.46863 0.75826 0.00327 0.00243 0.00261 B7 1 -1.44229 -0.46863 -0.75826 0.00327 0.00243 0.00261 B8 1 -1.44229 0.46863 0.75826 0.00327 0.00243 0.00261 B9 1 0.00000 0.00000 -1.69552 0.00231 0.00231 0.00357 B10 1 0.00000 1.51652 0.75826 0.00231 0.00336 0.00261 B11 1 0.89139 1.22689 -0.75826 0.00272 0.00304 0.00261 B12 1 -0.89139 1.22689 -0.75826 0.00272 0.00304 0.00261 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00211 0.00202 0.00281 0.00463 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00641 0.00478 0.00506 0.00673 DUE TO THE ATOMS B5 B10 B4 B5 Bond lengths and bond angles after symmetrization B1 -B2 1.7828 B1 -B3 1.7828 B1 -B4 1.7828 B1 -B5 1.7828 B1 -B6 1.7828 B2 -B1 -B3 60.000 B2 -B1 -B4 60.000 B2 -B1 -B5 108.000 B2 -B1 -B6 108.000 B3 -B1 -B4 108.000 B3 -B1 -B5 60.000 B3 -B1 -B6 108.000 B4 -B1 -B5 108.000 B4 -B1 -B6 60.000 B5 -B1 -B6 60.000 Schoenflies symbol = Ih CSM = 0.0023 Molecular RMS = 0.0048 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 2 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0047 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0046 TYPE Ci -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.3090169944 -0.4253254042 0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0053 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0068 TYPE S10 -0.3090169944 0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0064 TYPE C3 -0.3090169944 -0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 12 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0051 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0068 TYPE S10 0.8090169944 0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0054 TYPE C2 -0.5000000000 -0.1624598481 -0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 15 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0046 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 16 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0068 TYPE S10 0.8090169944 -0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0078 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 18 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0054 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 19 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0068 TYPE S10 -0.3090169944 -0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE C5 0.5000000000 0.6881909602 0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 21 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0035 TYPE Cs -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 22 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE Cs -0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 23 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0051 TYPE Cs 0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 24 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0045 TYPE Cs 0.8090169944 0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 25 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0038 TYPE Cs -0.3090169944 0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 26 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C2 0.3090169944 -0.4253254042 0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 27 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.5000000000 0.6881909602 0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 28 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0051 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 29 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0047 TYPE C3 -0.5000000000 -0.1624598481 -0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 30 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0069 TYPE C5 -0.3090169944 -0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 31 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0064 TYPE S10 -0.3090169944 0.4253254042 -0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 32 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE S6 0.3090169944 0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 33 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0018 TYPE Cs 0.5000000000 0.1624598481 0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 34 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0075 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 35 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0067 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 36 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0050 TYPE Cs -0.3090169944 0.4253254042 -0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 37 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 38 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0067 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 39 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE S6 0.5000000000 0.1624598481 0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 40 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0058 TYPE S10 0.3090169944 0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 41 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0057 TYPE C3 -0.3090169944 -0.4253254042 0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 42 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0048 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 43 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0064 TYPE C3 -0.3090169943 0.4253254042 -0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 44 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.8090169944 0.2628655560 -0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 45 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.8090169943 -0.2628655561 0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 46 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0069 TYPE C5 -0.3090169944 -0.4253254042 0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 47 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C3 0.8090169943 -0.2628655561 0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 48 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C3 0.8090169944 0.2628655560 -0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 49 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE C5 -0.3090169943 0.4253254042 -0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 50 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0044 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 51 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0078 TYPE S6 0.3090169944 0.4253254042 -0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 52 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0047 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 53 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE S6 0.3090169943 -0.4253254042 0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 54 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0061 TYPE S10 -0.8090169944 -0.2628655560 0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 55 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE S10 -0.8090169943 0.2628655561 -0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 56 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0058 TYPE S10 0.3090169944 0.4253254042 -0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 57 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE S6 -0.8090169943 0.2628655561 -0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 58 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE S6 -0.8090169944 -0.2628655560 0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 59 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0067 TYPE S10 0.3090169943 -0.4253254042 0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 60 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0046 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 61 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0054 TYPE C2 -0.5000000000 0.1624598482 0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 62 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0057 TYPE C3 -0.3090169943 0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 63 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.3090169944 0.4253254041 -0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 64 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0069 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 65 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0057 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 66 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0047 TYPE C3 -0.5000000000 0.1624598482 0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 67 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 68 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 69 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0058 TYPE C2 0.3090169944 0.4253254041 -0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 70 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE C5 -0.3090169943 0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 71 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE Cs 0.5000000000 -0.1624598482 -0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 72 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0078 TYPE S6 0.3090169943 -0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 73 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0064 TYPE S10 -0.3090169944 -0.4253254041 0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 74 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0058 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 75 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 76 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE S6 0.5000000000 -0.1624598482 -0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 77 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 78 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0061 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 79 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE Cs -0.3090169944 -0.4253254041 0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 80 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0067 TYPE S10 0.3090169943 -0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 81 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0057 TYPE C3 0.0000000000 0.5257311122 0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 82 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.8090169944 0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 83 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 84 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0070 TYPE C3 -0.5000000000 -0.6881909602 -0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 85 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C2 -0.8090169944 -0.2628655560 0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 86 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0051 TYPE C3 0.0000000000 0.5257311122 0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 87 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 -0.8090169944 -0.2628655560 0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 88 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0033 TYPE C2 -0.5000000000 -0.6881909602 -0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 89 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 90 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C3 0.8090169944 0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 91 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 92 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE S10 -0.8090169944 -0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 93 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0067 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 94 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0063 TYPE S6 0.5000000000 0.6881909602 0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 95 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE Cs 0.8090169944 0.2628655560 -0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 96 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0067 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 97 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0064 TYPE S10 0.8090169944 0.2628655560 -0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 98 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0050 TYPE Cs 0.5000000000 0.6881909602 0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 99 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0061 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 100 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE S6 -0.8090169944 -0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 101 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0069 TYPE C5 0.5000000000 0.1624598481 0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 102 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.8090169943 -0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955 103 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0078 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 104 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0039 TYPE C2 -0.8090169944 0.2628655561 -0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 105 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0070 TYPE C3 -0.4999999999 0.6881909603 0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 106 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 0.5000000000 0.1624598481 0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 107 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0053 TYPE C2 -0.4999999999 0.6881909603 0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 108 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C5 -0.8090169944 0.2628655561 -0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 109 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0066 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 110 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0056 TYPE C3 0.8090169943 -0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 111 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0058 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 112 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0061 TYPE S10 -0.8090169943 0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 113 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0075 TYPE S6 0.0000000001 0.5257311121 0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 114 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0052 TYPE Cs 0.8090169944 -0.2628655561 0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 115 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0063 TYPE S6 0.4999999999 -0.6881909603 -0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 116 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 117 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0046 TYPE Cs 0.4999999999 -0.6881909603 -0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 118 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0064 TYPE S10 0.8090169944 -0.2628655561 0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 119 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE S6 0.0000000001 0.5257311121 0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 120 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0065 TYPE S6 -0.8090169943 0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955