AMS 2021.101 r94406 2021-05-14 2025-09-15T15:39:25.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 683.621682 AuxInfo=1/0/N:3;7;8;9;10;11;14;16;2;4;12;17;5;15;6;1;13/rA:21nTcK4ClK4O3OClClClClClK4TcClO3ClK4HHHH/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;s5;s5;s15;s15;/rC:-.0461,-.0317,1.8491;-3.6804,.0101,-.0011;-1.7435,1.6647,2.0139;-.0322,-3.6265,-.0278;-.0262,-.0626,4.0337;-.0437,-.0108,.0084;1.6474,1.6582,2.063;1.6541,-1.6823,-2.0304;-1.7398,-1.7128,2.0177;1.6608,1.7006,-1.9499;1.6491,-1.7255,1.9697;3.5992,-.0303,.0151;-.0371,.0115,-1.8324;-1.7299,1.6975,-2.0029;-.0038,.0379,-4.0158;-1.7355,-1.6805,-2.0102;-.0577,3.6063,.0417;-.903,.1687,4.4115;.5824,.6283,4.3787;-.8829,-.1771,-4.3973;.5939,-.6667,-4.3521;/R:/0/N:3,14,7,9,10,16,11,8,17,2,12,4,5,15,6,1,13/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(16,17)/CRV:9.4,10.4,11.4,12.4,13.3,14.3,16.6,17.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1288.61625514 3637.36599491 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 0.0 0.0 1.852602 adf.R=1.967 K -3.5063 0.0 9.143013143971877e-17 adf.R=2.575 Cl -1.677765 1.677765 1.960338 adf.R=2.05 K 0.0 -3.5063 9.143013143971877e-17 adf.R=2.575 O 0.0 0.0 3.862602 adf.R=1.72 O 0.0 0.0 9.143013143971877e-17 adf.R=1.72 Cl 1.677765 1.677765 1.960338 adf.R=2.05 Cl 1.677765 -1.677765 -1.960338 adf.R=2.05 Cl -1.677765 -1.677765 1.960338 adf.R=2.05 Cl 1.677765 1.677765 -1.960338 adf.R=2.05 Cl 1.677765 -1.677765 1.960338 adf.R=2.05 K 3.5063 0.0 9.143013143971877e-17 adf.R=2.575 Tc 0.0 0.0 -1.852602 adf.R=1.967 Cl -1.677765 1.677765 -1.960338 adf.R=2.05 O 0.0 0.0 -3.862602 adf.R=1.72 Cl -1.677765 -1.677765 -1.960338 adf.R=2.05 K 0.0 3.5063 9.143013143971877e-17 adf.R=2.575 H -0.9563196562992362 0.08311446170670093 3.874631182470803 adf.R=1.30 H 0.294626632874464 0.5033535767138695 4.625117786072924 adf.R=1.30 H -0.9541535017054037 -0.07962734655100849 -3.932248111625569 adf.R=1.30 H 0.340863389879187 -0.7298845271247375 -4.38479040134952 adf.R=1.30 End Charge +2 BondOrders 1 3 1.0 1 5 1.0 1 6 1.0 1 7 1.0 1 9 1.0 1 11 1.0 2 3 1.0 2 9 1.0 2 14 1.0 2 16 1.0 4 8 1.0 4 9 1.0 4 11 1.0 4 16 1.0 12 7 1.0 12 8 1.0 12 10 1.0 12 11 1.0 13 6 1.0 13 8 1.0 13 10 1.0 13 14 1.0 13 15 1.0 13 16 1.0 17 3 1.0 17 7 1.0 17 10 1.0 17 14 1.0 18 5 1.0 19 5 1.0 20 15 1.0 21 15 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 0 XC GGA PBE End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM 2 0 SCF CONVERGED 683.621682 AuxInfo=1/0/N:3;7;8;9;10;11;14;16;2;4;12;17;5;15;6;1;13/rA:21nTcK4ClK4O3OClClClClClK4TcClO3ClK4HHHH/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;s5;s5;s15;s15;/rC:-.0461,-.0317,1.8491;-3.6804,.0101,-.0011;-1.7435,1.6647,2.0139;-.0322,-3.6265,-.0278;-.0262,-.0626,4.0337;-.0437,-.0108,.0084;1.6474,1.6582,2.063;1.6541,-1.6823,-2.0304;-1.7398,-1.7128,2.0177;1.6608,1.7006,-1.9499;1.6491,-1.7255,1.9697;3.5992,-.0303,.0151;-.0371,.0115,-1.8324;-1.7299,1.6975,-2.0029;-.0038,.0379,-4.0158;-1.7355,-1.6805,-2.0102;-.0577,3.6063,.0417;-.903,.1687,4.4115;.5824,.6283,4.3787;-.8829,-.1771,-4.3973;.5939,-.6667,-4.3521;/R:/0/N:3,14,7,9,10,16,11,8,17,2,12,4,5,15,6,1,13/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(16,17)/CRV:9.4,10.4,11.4,12.4,13.3,14.3,16.6,17.6 1142.40339500 20.85730300 1237.56334615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Tc K Cl K O O Cl Cl Cl Cl Cl K Tc Cl O Cl K H H H H 1.799907 0.794283 -0.386909 0.791862 -0.376785 -1.446944 -0.374862 -0.373289 -0.385052 -0.391111 -0.390703 0.794184 1.799875 -0.385477 -0.376574 -0.387249 0.791898 0.130581 0.121124 0.130504 0.120738 1.328257 0.774930 -0.342295 0.769939 -0.777084 -1.084221 -0.332480 -0.330150 -0.332046 -0.338231 -0.337666 0.773420 1.327580 -0.331909 -0.776156 -0.343514 0.769348 0.398754 0.392787 0.398780 0.391958 1.500061 0.830053 -0.418624 0.814402 -0.687169 -1.091134 -0.401643 -0.400166 -0.416027 -0.421838 -0.421820 0.823433 1.499668 -0.416573 -0.687929 -0.418958 0.814119 0.384170 0.365632 0.384551 0.365793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Tc K Cl K O O Cl Cl Cl Cl Cl K Tc Cl O Cl K H H H H -1.723534 0.000005 -0.077057 -0.000328 -0.030479 0.000058 -0.081704 0.079996 -0.089114 0.084434 -0.082416 0.000031 1.723685 0.086784 0.030568 0.078661 0.000357 -0.003369 -0.003499 0.003377 0.003544 -1.462303 0.000013 -0.102207 -0.001028 -0.071464 0.000070 -0.108054 0.105979 -0.119670 0.115253 -0.112848 0.000047 1.462255 0.117124 0.071626 0.103999 0.001070 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429.650205 432.650586 435.702825 474.003689 474.650933 475.230752 476.863477 477.780638 478.507978 478.918936 478.978658 480.044203 480.156961 480.573760 481.475846 482.488360 482.823221 482.971137 483.609423 486.922470 487.016782 487.514829 488.059349 488.384607 491.577928 491.698695 492.880146 946.836802 974.128355 974.230687 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -3.13753708 -85.376773 2 GEOMETRY CONVERGED 0.00000000177105 0.00007138454471 0.00003404762125 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-20.730 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 9 13 14 11 2 8 7 2 10 12 Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl -20.564 1.00 49 A 25.28 23.01 22.83 19.04 1.54 1.27 1.25 1.07 2 2 2 2 2 1 2 2 S S S S S D:z2 S S -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 8 7 10 12 9 1 13 14 Cl Cl Cl Cl Cl Tc Cl Cl -20.300 1.00 50 A 61.84 14.07 11.27 4.84 3.32 1.04 2 2 2 2 2 1 S S S S S D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 2.00 2.00 2.00 2.00 2.00 1.00 9 14 13 12 11 2 Cl Cl Cl Cl Cl Tc -20.284 1.00 51 A 49.30 20.65 10.40 9.43 3.38 2.60 2.20 2 2 2 2 2 2 1 S S S S S S D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 1.00 13 14 7 11 8 10 2 Cl Cl Cl Cl Cl Cl Tc -20.254 1.00 52 A 34.50 24.83 23.72 11.08 1.33 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 11 14 8 10 7 Cl Cl Cl Cl Cl -20.205 1.00 53 A 38.91 27.04 21.10 8.55 1.49 1.16 2 2 2 2 1 2 S S S S D:xy S -20.730 -20.730 -20.730 -20.730 -6.613 -20.730 2.00 2.00 2.00 2.00 1.00 2.00 7 8 11 13 1 10 Cl Cl Cl Cl Tc Cl -20.195 1.00 54 A 51.55 14.34 11.34 11.09 7.92 1.40 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 10 14 7 8 11 13 Cl Cl Cl Cl Cl Cl -20.182 1.00 55 A 70.39 9.87 5.34 4.81 4.76 1.21 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 12 7 10 9 8 11 Cl Cl Cl Cl Cl Cl -18.756 1.00 56 A 45.86 19.07 18.25 15.27 1 1 1 1 P:x P:y P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 6 4 5 K K K K -18.748 1.00 57 A 36.02 16.70 14.06 10.81 10.21 7.68 3.26 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 4 6 6 3 5 K K K K K K K -18.748 1.00 58 A 30.61 23.48 14.28 11.72 9.08 5.14 4.04 1.18 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 3 4 6 5 5 6 3 4 K K K K K K K K -18.740 1.00 59 A 28.77 21.25 17.13 16.54 5.75 4.57 2.74 2.57 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 3 5 6 4 5 3 6 4 K K K K K K K K -18.738 1.00 60 A 34.14 19.16 14.23 13.99 6.08 3.44 3.21 3.11 1.45 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z P:z P:z P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 6 4 3 6 4 5 4 K K K K K K K K K -18.718 1.00 61 A 29.40 25.83 21.12 15.85 4.34 1 1 1 1 1 P:y P:y P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 4 6 3 5 4 K K K K K -18.716 1.00 62 A 39.59 34.68 6.40 5.22 5.16 5.07 1.38 1 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:y P:z -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 4 6 5 3 4 K K K K K K K -18.712 1.00 63 A 28.05 27.16 22.37 9.22 4.26 2.66 1.06 1.01 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:z P:y P:x P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 3 6 6 5 5 5 4 K K K K K K K K -18.711 1.00 64 A 33.09 14.36 13.18 12.37 7.52 6.84 3.45 3.29 1.75 1.67 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:x P:z P:y P:z P:z P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 4 5 6 3 4 5 3 5 6 K K K K K K K K K K -18.709 1.00 65 A 28.62 15.54 14.18 11.52 9.05 7.50 3.39 3.13 2.50 1.40 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:z P:x P:y P:z P:z P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 4 4 6 3 4 3 6 5 6 K K K K K K K K K K -18.703 1.00 66 A 37.73 24.61 10.44 7.47 7.19 2.61 2.45 2.43 1.54 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:x P:y P:x P:z P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 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2.85 2.81 2.59 2.14 1.41 1.41 1.32 1.29 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y S D:z2 S D:z2 S S S S -9.089 -9.089 -9.089 -9.089 -24.020 -6.613 -24.020 -6.613 -6.493 -6.493 -6.493 -6.493 1.33 1.33 1.33 1.33 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 15 17 15 17 15 1 17 2 19 18 21 20 O O O O O Tc O Tc H H H H -11.738 1.00 72 A 17.95 13.13 11.93 10.14 8.26 6.50 6.17 3.38 2.50 2.46 1.52 1.41 1.14 1.14 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:y P:y P:y P:z D:yz P:z D:yz S S D:z2 P:x P:x P:z S S -9.089 -9.089 -9.089 -9.089 -9.089 -6.613 -9.089 -6.613 -24.020 -24.020 -6.613 -9.089 -9.089 -8.622 -6.493 -6.493 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 2.00 2.00 1.00 1.33 1.33 1.67 1.00 1.00 16 17 15 16 15 2 17 1 17 15 2 17 15 11 18 20 O O O O O Tc O Tc O O Tc O O Cl H H -11.266 1.00 73 A 58.86 18.46 9.22 1.57 1.31 1.21 1.14 1 1 1 2 2 2 2 P:x D:xz D:xz P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 16 2 1 13 9 7 14 O Tc Tc Cl Cl Cl Cl -11.226 1.00 74 A 44.76 13.62 7.97 6.33 6.21 4.21 1.67 1.22 1.15 1 1 1 1 1 1 2 1 2 P:y D:yz P:z P:z D:yz P:z P:z P:y P:z -9.089 -6.613 -9.089 -9.089 -6.613 -9.089 -8.622 -9.089 -8.622 1.33 1.00 1.33 1.33 1.00 1.33 1.67 1.33 1.67 16 2 17 16 1 15 14 15 9 O Tc O O Tc O Cl O Cl -10.535 1.00 75 A 22.35 15.19 14.90 14.60 13.62 4.52 3.25 1.50 1.41 1.21 1 2 2 2 2 1 2 2 2 3 D:xy P:x P:y P:y P:x D:z2 S S S S -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 -20.730 -20.730 0.762 1.00 1.67 1.67 1.67 1.67 1.00 2.00 2.00 2.00 0.00 2 9 9 13 13 2 2 9 13 2 Tc Cl Cl Cl Cl Tc Tc Cl Cl Tc -10.500 1.00 76 A 19.04 15.30 15.24 14.00 13.35 5.39 3.80 1.52 1.34 1.34 1.11 1 2 2 2 2 1 2 2 3 2 1 D:xy P:y P:x P:y P:x D:z2 S S S S D:z2 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 -20.730 0.762 -20.730 -6.613 1.00 1.67 1.67 1.67 1.67 1.00 2.00 2.00 0.00 2.00 1.00 2 14 14 11 11 2 2 14 2 11 1 Tc Cl Cl Cl Cl Tc Tc Cl Tc Cl Tc -10.287 1.00 77 A 12.17 10.60 10.02 8.27 7.87 7.32 6.90 5.57 5.08 4.24 2.62 2.33 1.33 1.24 1.11 2 2 2 2 2 2 1 2 2 2 1 3 2 1 2 P:x P:y P:y P:x P:x P:y D:z2 S P:y P:x P:y S P:x P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 -8.622 -8.622 -9.089 0.762 -8.622 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.33 0.00 1.67 1.33 1.67 8 8 10 10 7 7 1 1 12 12 15 1 14 17 14 Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl O Tc Cl O Cl -10.206 1.00 78 A 34.85 9.63 9.58 9.51 9.51 5.25 5.18 5.10 5.06 1 2 2 2 2 2 2 2 2 D:xy P:y P:x P:x P:y P:x P:x P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 12 12 7 7 10 8 10 8 Tc Cl Cl Cl Cl Cl Cl Cl Cl -10.180 1.00 79 A 18.83 15.61 13.52 10.28 4.43 3.94 2.74 1.95 1.94 1.82 1.78 1.71 1.67 1.57 1.48 1.11 1.03 1 1 1 1 1 1 1 2 1 2 2 2 2 1 1 2 1 P:y P:y P:z P:z D:yz D:yz P:x P:z P:x P:z P:z P:x P:z D:z2 D:z2 P:x P:y -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -9.089 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -9.089 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.67 1.33 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.33 17 15 17 15 1 2 17 8 15 14 7 14 9 2 1 9 16 O O O O Tc Tc O Cl O Cl Cl Cl Cl Tc Tc Cl O -10.077 1.00 80 A 41.49 7.36 7.23 7.11 7.04 7.03 6.88 6.73 6.48 1 2 2 2 2 2 2 2 2 D:x2-y2 P:x P:x P:x P:y P:x P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 9 13 11 13 14 14 9 11 Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.830 1.00 81 A 16.74 15.92 11.22 9.10 6.45 4.36 3.48 3.01 2.94 2.34 1.95 1.91 1.68 1.22 1.19 1.17 1.12 1.07 1.06 1 1 1 1 1 1 2 2 2 2 2 2 1 2 2 2 1 1 2 P:z P:y P:z P:y P:z P:y P:x P:x P:x P:x P:z P:y P:x P:y P:z P:y P:x D:z2 P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -1.119 -9.089 -6.613 -1.119 1.33 1.33 1.33 1.33 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 0.00 1.33 1.00 0.00 15 15 17 17 16 16 12 11 10 13 7 12 15 11 14 1 17 1 2 O O O O O O Cl Cl Cl Cl Cl Cl O Cl Cl Tc O Tc Tc -9.536 1.00 82 A 23.27 9.45 9.30 9.29 9.20 9.13 9.10 8.59 8.35 3.02 1 2 2 2 2 2 2 2 2 2 D:x2-y2 P:x P:x P:y P:y P:x P:x P:y P:y D:x2-y2 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1 8 7 10 7 12 10 8 12 1 Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc -9.180 1.00 83 A 19.86 19.17 12.12 11.95 6.70 6.35 5.90 5.50 1.87 1.35 2 2 2 2 1 2 2 2 2 2 P:y P:y P:y P:y D:xz P:x P:x P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 -8.622 -8.622 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 1.67 1.67 9 13 11 14 2 13 9 2 13 9 Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl -9.039 1.00 84 A 22.23 20.72 14.35 13.62 6.88 6.38 5.21 2.78 2 2 2 2 2 2 2 1 P:y P:y P:y P:y P:x P:x P:x D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.00 8 10 12 7 10 8 1 1 Cl Cl Cl Cl Cl Cl Tc Tc -8.936 1.00 85 A 16.75 15.40 13.53 12.43 5.24 4.04 3.93 3.75 3.60 3.40 3.23 2.90 1.28 1.26 2 2 2 2 1 2 2 2 2 2 2 2 2 1 P:x P:x P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -1.119 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.33 1.67 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.33 11 14 13 9 17 11 2 12 14 10 7 8 9 17 Cl Cl Cl Cl O Cl Tc Cl Cl Cl Cl Cl Cl O -8.881 1.00 86 A 15.59 15.15 10.71 10.52 5.05 5.04 5.02 3.51 3.12 2.14 2.11 1.97 1.89 1.86 1.83 1.67 1.16 2 2 2 2 2 1 2 1 2 2 2 2 1 2 2 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:z D:yz P:x P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -9.089 -1.119 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.33 0.00 1.67 1.67 1.67 1.00 1.67 1.67 1.33 1.33 12 7 10 8 12 15 7 17 1 14 11 13 2 11 14 15 17 Cl Cl Cl Cl Cl O Cl O Tc Cl Cl Cl Tc Cl Cl O O -8.600 1.00 87 A 13.56 12.66 12.15 11.98 10.03 8.59 7.72 3.17 2.96 2.00 1.53 1.47 1.46 1.05 1 2 1 2 2 2 2 2 2 2 2 2 2 2 D:xz P:z D:xz P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 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-8.192 1.00 90 A 19.61 18.54 17.37 15.47 8.52 8.08 4.22 4.10 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 13 10 9 8 14 11 7 12 Cl Cl Cl Cl Cl Cl Cl Cl -8.085 1.00 91 A 20.17 19.30 16.06 11.59 8.90 4.36 3.74 3.57 2.93 2.81 1.94 1.64 1.11 2 2 2 2 2 2 2 2 2 2 1 1 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -8.622 -1.119 -8.622 -9.089 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 0.00 1.67 1.33 1.33 1.67 7 11 12 14 10 9 1 13 2 8 15 17 9 Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl O O Cl -8.073 1.00 92 A 13.37 9.91 8.63 8.27 6.85 6.78 6.76 5.84 5.71 4.07 2.45 2.35 2.29 2.29 2.24 1.56 1.44 1.39 1.16 1.10 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:x P:z P:x P:x P:x P:z P:x P:z P:z P:y P:z P:z P:y P:x P:x P:x P:y P:y -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 14 12 16 8 9 13 14 7 11 13 11 9 9 10 13 12 7 8 7 12 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.041 1.00 93 A 11.56 11.35 10.60 10.37 9.36 6.59 5.13 4.99 3.67 2.99 2.26 2.15 1.99 1.96 1.74 1.59 1.48 1.29 1.21 1.16 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 P:z P:y P:y P:y P:y P:z P:z P:y P:z P:z P:y P:z P:y P:y P:z P:y P:z P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 7 14 11 9 13 12 9 16 8 14 8 13 7 10 11 12 10 15 13 9 Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl -7.999 1.00 94 A 16.19 15.60 12.16 11.74 6.48 4.97 4.78 4.76 4.36 3.11 3.11 2.58 2.11 1.73 1.71 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:z P:x P:z P:z P:z P:y P:z P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 14 11 9 13 9 13 7 14 16 8 11 12 14 10 11 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl -7.977 1.00 95 A 10.19 9.92 9.69 9.44 9.27 9.08 7.05 6.63 6.40 4.89 4.69 4.10 3.48 2 2 2 2 2 2 2 1 2 2 2 2 2 P:y P:z P:y P:y P:y P:z P:z P:y P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 11 11 14 9 13 14 10 16 8 13 12 9 7 Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl -7.927 1.00 96 A 22.92 21.68 15.27 14.28 7.09 6.55 2.37 2.20 1.74 1.59 1.15 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y P:y P:x P:x P:x P:x P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 12 8 10 7 12 9 13 14 11 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.911 1.00 97 A 21.85 21.55 15.82 15.53 7.12 6.70 2.52 2.40 1.52 1.49 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 10 12 7 8 10 14 11 13 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.776 1.00 98 A 17.85 15.43 13.98 11.76 11.62 11.20 9.18 8.13 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 10 11 7 8 13 14 9 Cl Cl Cl Cl Cl Cl Cl Cl -7.573 1.00 99 A 13.04 12.97 12.96 12.66 12.48 12.16 12.07 12.02 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 13 11 13 11 14 9 9 14 Cl Cl Cl Cl Cl Cl Cl Cl -7.464 1.00 100 A 13.29 12.95 12.89 12.84 12.40 12.18 12.00 11.87 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 10 12 10 7 8 7 8 Cl Cl Cl Cl Cl Cl Cl Cl -6.647 1.00 101 A 56.72 5.53 5.31 5.27 5.05 4.98 4.98 4.92 4.71 1 2 2 2 2 2 2 2 2 D:x2-y2 P:y P:y P:x P:x P:x P:y P:x P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 11 13 11 14 9 14 13 9 Tc Cl Cl Cl Cl Cl Cl Cl Cl -6.374 1.00 102 A 44.56 10.52 7.63 6.63 4.46 4.39 4.14 3.96 3.59 2.21 2.00 1.23 1 1 2 2 1 2 2 2 2 2 2 1 D:xz D:xz P:z P:z P:x P:z P:z P:z P:z P:z P:z D:yz -6.613 -6.613 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2 1 13 9 16 12 11 7 14 10 8 2 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Tc -6.339 1.00 103 A 45.72 11.14 7.46 6.48 4.33 4.10 3.71 3.66 3.02 2.13 1.98 1.24 1 1 2 2 1 2 2 2 2 2 2 1 D:yz D:yz P:z P:z P:y P:z P:z P:z P:z P:z P:z D:xz -6.613 -6.613 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2 1 11 14 16 10 13 8 9 12 7 2 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Tc -5.265 0.00 104 A 76.03 3.26 3.11 3.05 -3.05 3.02 2.97 2.96 2.93 2.88 1 2 2 2 2 2 2 2 2 2 D:x2-y2 P:y P:y P:x D:x2-y2 P:x P:x P:y P:x P:y -6.613 -8.622 -8.622 -8.622 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 0.00 1.67 1.67 1.67 1.67 1.67 1 10 12 8 1 10 12 8 7 7 Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl -4.710 0.00 105 A 61.16 19.80 10.50 -1.94 1.90 1.56 -1.44 1.40 1.22 1 1 1 2 2 2 2 2 2 D:xz P:x D:xz D:xz P:z P:z P:x P:z P:z -6.613 -9.089 -6.613 3.846 -8.622 -8.622 9.585 -8.622 -8.622 1.00 1.33 1.00 0.00 1.67 1.67 0.00 1.67 1.67 1 16 2 1 10 8 16 12 7 Tc O Tc Tc Cl Cl O Cl Cl -4.639 0.00 106 A 61.31 19.59 10.57 -1.74 1.63 1.49 -1.45 1.30 1.06 1 1 1 2 2 2 2 2 2 D:yz P:y D:yz D:yz P:z P:z P:y P:z P:z -6.613 -9.089 -6.613 3.846 -8.622 -8.622 9.585 -8.622 -8.622 1.00 1.33 1.00 0.00 1.67 1.67 0.00 1.67 1.67 1 16 2 1 12 7 16 10 8 Tc O Tc Tc Cl Cl O Cl Cl -3.862 0.00 107 A 50.66 6.05 5.92 5.90 5.82 5.67 5.56 5.52 5.51 1 2 2 2 2 2 2 2 2 D:xy P:x P:y P:y P:x P:x P:y P:x P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 13 13 9 9 11 11 14 14 Tc Cl Cl Cl Cl Cl Cl Cl Cl -3.642 0.00 108 A 40.83 23.40 4.65 3.01 2.56 1.70 1.69 1.69 1.63 1.26 1.24 1.24 1.23 1 1 1 1 1 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z S P:z P:x P:x P:y P:y P:x P:x P:y P:y -6.613 -6.613 -9.089 -24.020 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 2.00 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 17 16 15 14 11 11 14 9 13 9 13 Tc Tc O O O Cl Cl Cl Cl Cl Cl Cl Cl -3.344 0.00 109 A 57.23 5.15 5.12 5.06 5.02 5.01 4.99 4.97 4.94 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:y P:y P:y P:x P:y P:x -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 10 12 12 7 10 7 8 8 Tc Cl Cl Cl Cl Cl Cl Cl Cl -1.876 0.00 110 A 36.47 15.75 15.27 2.00 1.81 1.47 1.34 1.33 1.33 1.31 1.29 1.29 1.29 1.26 1.26 1 1 1 2 1 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z S P:z S P:x P:x P:y P:x P:z P:y P:x P:y P:y -6.613 -6.613 -9.089 -5.052 -9.089 -5.052 -8.622 -8.622 -8.622 -8.622 -1.119 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 2.00 1.33 2.00 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.67 1.67 1 2 16 2 15 1 7 12 12 10 1 7 8 8 10 Tc Tc O Tc O Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl -1.364 0.00 111 A 15.01 14.99 14.83 14.00 8.16 7.04 3.67 3.04 2.85 2.67 2.39 2.24 1.73 1.69 1.62 1.49 1.45 1.44 1.40 1.40 -1.05 -1.02 2 2 2 2 3 3 2 2 1 1 1 1 2 3 2 2 3 3 3 2 3 3 S S S S S S S S S S S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 0.253 2.471 2.471 0.253 0.253 0.253 2.471 5.298 5.298 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 4 6 5 2 1 2 1 20 21 18 19 20 3 21 18 5 4 6 19 13 10 K K K K Tc Tc Tc Tc H H H H H K H H K K K H Cl Cl -0.730 0.00 112 A 25.98 23.65 5.84 5.26 4.97 4.72 4.67 4.64 4.49 4.38 3.13 2.97 2.65 2.64 -1.26 -1.24 1.02 2 2 3 3 1 2 1 2 1 1 2 2 2 2 2 2 2 S S S S S S S S S S S S S S P:z P:z P:z -2.317 -2.317 0.762 0.762 -6.493 -5.052 -6.493 -5.052 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 -0.622 1.00 1.00 0.00 0.00 1.00 2.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 1 2 21 2 19 1 20 18 21 19 20 18 1 2 3 K K Tc Tc H Tc H Tc H H H H H H Tc Tc K -0.691 0.00 113 A 50.85 47.87 1.61 1.58 2 2 2 2 S S P:x P:x -2.317 -2.317 -0.622 -0.622 1.00 1.00 0.00 0.00 5 3 6 4 K K K K -0.625 0.00 114 A 26.14 24.07 7.20 6.58 5.60 5.45 4.44 4.33 3.30 3.06 2.63 2.62 1.82 1.72 -1.35 -1.33 -1.18 1.18 -1.12 2 2 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 2 3 S S S S S S S S S S S S S S P:z P:z S P:z S -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 -0.622 5.298 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 1 2 2 1 20 18 21 19 20 18 21 19 1 2 10 3 13 K K Tc Tc Tc Tc H H H H H H H H Tc Tc Cl K Cl -0.297 0.00 115 A 32.05 31.41 25.68 25.58 -3.26 -3.20 -3.10 -3.09 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 3 5 4 6 3 5 4 6 K K K K K K K K -0.236 0.00 116 A 13.92 13.87 8.67 8.36 8.34 8.17 7.88 6.56 4.56 4.40 4.26 4.09 2.19 1.55 -1.54 -1.25 1.14 2 2 1 1 2 1 1 2 2 2 2 2 2 2 2 2 3 S S S S S S S S S S S S S S P:z P:z S -2.317 -2.317 -6.493 -6.493 -2.317 -6.493 -6.493 -2.317 2.471 2.471 2.471 2.471 -5.052 -5.052 -1.119 -1.119 0.762 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 4 6 18 20 3 19 21 5 18 19 20 21 1 2 1 2 1 K K H H K H H K H H H H Tc Tc Tc Tc Tc -25.080 1.00 47 A 94.16 2.22 1.98 1.05 1 1 1 2 S D:z2 D:z2 S -24.020 -6.613 -6.613 -5.052 2.00 1.00 1.00 2.00 16 1 2 1 O Tc Tc Tc -20.636 1.00 48 A 24.64 23.16 22.15 19.08 1.66 1.46 1.42 1.33 1.18 1.15 2 2 2 2 2 2 1 2 2 2 S S S S S S D:z2 S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -20.730 -20.730 -5.052 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 8 10 7 12 9 13 1 14 11 1 Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc -20.567 1.00 49 A 27.69 23.22 20.85 17.45 1.72 1.54 1.36 1.25 1.04 2 2 2 2 2 2 2 1 2 S S S S S S S D:z2 S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 9 13 14 11 8 10 7 2 12 Cl Cl Cl Cl Cl Cl Cl Tc Cl -20.291 1.00 50 A 44.30 34.89 5.62 4.51 3.27 2.64 1.39 1.07 2 2 2 2 2 1 2 2 S S S S S D:xy S S -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 8 7 12 11 13 1 14 10 Cl Cl Cl Cl Cl Tc Cl Cl -20.279 1.00 51 A 58.14 16.22 9.97 6.12 4.40 1.62 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 10 8 14 12 9 7 Cl Cl Cl Cl Cl Cl -20.268 1.00 52 A 30.55 24.18 20.25 13.35 4.12 2.31 1.39 2 2 2 2 2 2 2 S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 9 7 13 8 10 11 Cl Cl Cl Cl Cl Cl Cl -20.213 1.00 53 A 35.09 33.19 10.51 8.07 7.07 2.71 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 9 12 13 7 14 10 Cl Cl Cl Cl Cl Cl -20.198 1.00 54 A 42.60 35.62 7.83 6.19 3.84 2.18 2 2 2 2 2 1 S S S S S D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 2.00 2.00 2.00 2.00 2.00 1.00 13 14 7 10 11 2 Cl Cl Cl Cl Cl Tc -20.172 1.00 55 A 67.20 19.59 4.55 2.05 2.04 1.42 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 11 14 8 9 13 10 Cl Cl Cl Cl Cl Cl -18.756 1.00 56 A 45.90 18.91 18.40 15.24 1 1 1 1 P:x P:y P:y P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 6 4 5 K K K K -18.748 1.00 57 A 38.47 17.61 14.72 11.62 8.57 5.86 2.37 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 4 6 6 3 5 K K K K K K K -18.748 1.00 58 A 32.43 23.95 15.99 12.60 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1 1 P:z P:z P:y P:y P:y P:y P:z P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 6 5 3 4 4 6 4 5 K K K K K K K K K K -18.712 1.00 63 A 28.31 26.32 21.76 9.17 4.77 2.85 1.41 1.33 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:z P:y P:z P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 3 6 6 5 5 3 5 K K K K K K K K -18.710 1.00 64 A 32.80 13.42 11.21 10.55 7.70 7.50 6.05 4.86 2.97 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:z P:x P:z P:z P:y -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 6 5 4 3 3 4 5 5 K K K K K K K K K -18.708 1.00 65 A 30.02 17.87 12.09 10.09 8.98 8.71 4.52 2.16 1.76 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:z P:z P:y P:z P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 4 6 4 4 3 3 5 5 K K K K K K K K K -18.703 1.00 66 A 36.38 32.01 10.08 7.93 7.29 2.28 1 1 1 1 1 1 P:z P:z P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 6 4 4 6 5 3 K K K K K K -18.693 1.00 67 A 27.81 26.44 25.46 13.53 2.06 1.11 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:x -18.767 -18.767 -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 4 6 5 3 5 4 K K K K K K -14.867 1.00 68 A 52.48 10.73 10.70 7.97 4.93 2.01 1.97 1.66 1.65 1.25 1 1 1 1 1 2 2 1 1 1 P:x S S P:x P:y S S S S D:xz -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 -6.493 -6.493 -6.613 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.00 1.00 15 18 19 17 15 18 19 20 21 1 O H H O O H H H H Tc -14.860 1.00 69 A 52.13 10.76 10.74 8.13 5.63 2.03 1.99 1.65 1.65 1 1 1 1 1 2 2 1 1 P:x S S P:x P:y S S S S -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 -6.493 -6.493 1.33 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.00 17 20 21 15 17 20 21 18 19 O H H O O H H H H -13.513 1.00 70 A 42.53 14.27 11.06 10.54 8.42 2.28 1.69 1.56 1.33 1 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Tc O Tc O O Tc O O Cl H H -11.266 1.00 73 A 59.31 18.57 9.33 1.52 1.33 1.20 1 1 1 2 2 2 P:x D:xz D:xz P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 16 1 2 7 10 12 O Tc Tc Cl Cl Cl -11.225 1.00 74 A 45.44 13.65 7.51 6.40 6.25 4.47 1.44 1.31 1.12 1 1 1 1 1 1 2 2 1 P:y D:yz P:z D:yz P:z P:z P:z P:z P:y -9.089 -6.613 -9.089 -6.613 -9.089 -9.089 -8.622 -8.622 -9.089 1.33 1.00 1.33 1.00 1.33 1.33 1.67 1.67 1.33 16 1 15 2 16 17 8 7 17 O Tc O Tc O O Cl Cl O -10.527 1.00 75 A 23.78 14.88 14.55 14.54 13.67 4.19 3.00 1.49 1.41 1.10 1 2 2 2 2 1 2 2 2 3 D:xy P:x P:y P:y P:x D:z2 S S S S -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 -20.730 -20.730 0.762 1.00 1.67 1.67 1.67 1.67 1.00 2.00 2.00 2.00 0.00 1 8 8 10 10 1 1 8 10 1 Tc Cl Cl Cl Cl Tc Tc Cl Cl Tc -10.504 1.00 76 A 17.63 15.37 15.20 14.06 13.24 5.73 4.00 1.51 1.44 1.33 1.18 1 2 2 2 2 1 2 2 3 2 1 D:xy P:y P:x P:y P:x D:z2 S S S S D:z2 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 -20.730 0.762 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1.50 1.11 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 2 P:y P:y P:z P:z D:yz D:yz P:x P:x P:z P:z P:z P:z D:z2 P:x D:z2 P:x -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 15 17 15 17 2 1 15 17 9 14 7 8 2 7 1 8 O O O O Tc Tc O O Cl Cl Cl Cl Tc Cl Tc Cl -10.075 1.00 80 A 41.58 7.31 7.23 7.21 7.18 7.05 6.83 6.62 6.49 1 2 2 2 2 2 2 2 2 D:x2-y2 P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 8 10 7 12 10 7 8 12 Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.831 1.00 81 A 16.38 15.01 11.57 9.76 6.49 4.42 3.41 3.01 2.80 2.36 1.97 1.90 1.87 1.27 1.26 1.13 1.11 1.05 1 1 1 1 1 1 2 2 2 2 2 1 2 2 2 2 2 1 P:z P:y P:z P:y P:z P:y P:x P:x P:x P:x P:y P:x P:z P:y P:z P:y P:y D:z2 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -1.119 -1.119 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1.67 1.67 0.00 1.00 9 13 11 14 13 9 2 2 Cl Cl Cl Cl Cl Cl Tc Tc -8.937 1.00 85 A 17.25 16.06 13.80 12.72 5.63 4.05 3.85 3.38 3.36 2.99 2.83 2.51 1.34 1.25 2 2 2 2 1 2 2 2 2 2 2 2 1 2 P:x P:x P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -1.119 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 1.67 1.67 1.67 1.67 1.33 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 12 7 10 8 15 1 12 11 7 13 14 9 15 8 Cl Cl Cl Cl O Tc Cl Cl Cl Cl Cl Cl O Cl -8.880 1.00 86 A 15.76 15.05 10.74 10.42 5.75 5.69 4.92 3.39 3.12 1.95 1.93 1.91 1.83 1.65 1.64 1.63 1.10 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 1 P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:z D:yz P:z P:x P:x P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -1.119 -8.622 -8.622 -8.622 -6.613 -9.089 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 0.00 1.67 1.67 1.67 1.00 1.33 1.67 1.67 1.33 11 14 13 9 14 11 17 15 2 7 12 10 1 17 12 7 15 Cl Cl Cl Cl Cl Cl O O Tc Cl Cl Cl Tc O Cl Cl O -8.601 1.00 87 A 13.72 12.31 11.79 10.71 10.37 9.55 6.42 3.78 3.57 2.47 1.61 1.60 1.35 1.01 1 1 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 13 8 9 12 14 7 11 10 7 12 10 8 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.576 1.00 88 A 20.42 16.35 13.15 13.08 8.54 8.19 4.72 3.08 2.54 1.83 1.49 1.37 1.36 2 2 2 2 2 2 2 2 2 2 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:yz D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -9.089 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.33 1.00 1.00 10 11 12 13 9 7 8 14 1 2 15 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc O Tc Tc -8.373 1.00 89 A 13.66 13.30 10.72 8.85 8.65 8.54 6.44 6.09 4.39 3.77 2.06 2.02 1.90 1.18 2 2 1 2 1 2 1 1 2 2 2 1 1 2 P:z P:z D:yz P:z D:yz P:z P:y P:y P:z P:z P:z P:z P:z P:z -8.622 -8.622 -6.613 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2 2 2 2 2 2 P:z P:z P:z P:x P:x P:z P:z P:x P:x P:x P:z P:z P:y P:y P:x P:x P:y P:z P:y -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 12 14 16 8 9 13 10 7 12 8 11 10 8 14 11 11 10 14 Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.040 1.00 93 A 12.63 11.54 9.60 9.28 8.49 5.82 4.64 4.20 3.83 3.63 3.57 3.22 2.53 2.30 2.19 1.93 1.69 1.62 1.23 1.16 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 P:y P:y P:z P:y P:y P:z P:y P:z P:z P:x P:x P:z P:y P:z P:y P:y P:z P:y P:y P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 7 12 14 8 10 11 16 9 7 7 12 8 9 12 13 14 13 11 17 10 Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl -7.998 1.00 94 A 14.06 13.85 13.55 13.40 7.85 6.87 5.06 4.59 3.79 3.31 3.00 2.32 1.70 1.24 1.14 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:x P:z P:z P:z P:z P:z P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 8 10 12 8 14 10 16 7 11 12 9 13 11 14 Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl -7.976 1.00 95 A 10.19 10.07 10.07 9.92 7.32 6.75 6.50 6.37 6.28 6.14 5.61 5.35 4.35 2 2 2 2 2 2 1 2 2 2 2 2 2 P:y P:y P:y P:y P:z P:z P:y P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 12 10 8 7 12 10 16 11 8 7 14 13 9 Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl -7.928 1.00 96 A 21.77 20.45 17.81 16.61 6.04 5.41 2.68 2.46 1.83 1.73 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 13 14 11 9 13 7 12 8 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.913 1.00 97 A 22.86 22.78 15.63 15.24 5.53 5.40 2.55 2.51 1.99 1.92 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 14 11 13 9 14 11 8 10 7 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.776 1.00 98 A 18.97 14.50 13.21 12.54 11.86 10.76 8.73 8.60 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 13 12 14 10 9 8 7 Cl Cl Cl Cl Cl Cl Cl Cl -7.570 1.00 99 A 13.22 12.85 12.77 12.68 12.50 12.21 12.16 11.97 2 2 2 2 2 2 2 2 P:x P:y P:x P:y P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 12 10 10 7 8 7 8 Cl Cl Cl Cl Cl Cl Cl Cl -7.466 1.00 100 A 13.24 13.01 12.93 12.88 12.54 12.03 11.99 11.81 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:y P:x P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 13 11 13 14 14 9 9 Cl Cl Cl Cl Cl Cl Cl Cl -6.647 1.00 101 A 56.70 5.54 5.30 5.14 5.13 5.08 4.93 4.88 4.77 1 2 2 2 2 2 2 2 2 D:x2-y2 P:y P:y P:x P:x P:x P:y P:x P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 10 12 8 10 12 8 7 7 Tc Cl Cl Cl Cl Cl Cl Cl Cl -6.373 1.00 102 A 44.79 10.64 7.64 6.66 4.40 4.20 4.13 3.74 3.68 2.39 2.15 1.07 1 1 2 2 1 2 2 2 2 2 2 1 D:xz D:xz P:z P:z P:x P:z P:z P:z P:z P:z P:z D:yz -6.613 -6.613 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1 2 12 7 16 10 13 9 8 11 14 1 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Tc -6.338 1.00 103 A 45.85 11.18 7.21 5.95 4.43 4.12 3.88 3.80 3.40 2.17 1.94 1 1 2 2 1 2 2 2 2 2 2 D:yz D:yz P:z P:z P:y P:z P:z P:z P:z P:z P:z -6.613 -6.613 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1 2 10 8 16 11 12 14 7 13 9 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl -5.266 0.00 104 A 76.05 3.20 3.18 -3.06 3.03 3.01 2.98 2.96 2.94 2.88 1 2 2 2 2 2 2 2 2 2 D:x2-y2 P:y P:y D:x2-y2 P:x P:x P:x P:y P:x P:y -6.613 -8.622 -8.622 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 0.00 1.67 1.67 1.67 1.67 1.67 1.67 2 11 13 2 11 9 14 14 13 9 Tc Cl Cl Tc Cl Cl Cl Cl Cl Cl -4.713 0.00 105 A 59.27 19.23 10.22 2.23 2.05 -1.88 1.85 -1.40 1.06 1 1 1 2 1 2 2 2 2 D:xz P:x D:xz P:z D:yz D:xz P:z P:x P:z -6.613 -9.089 -6.613 -8.622 -6.613 3.846 -8.622 9.585 -8.622 1.00 1.33 1.00 1.67 1.00 0.00 1.67 0.00 1.67 2 16 1 13 2 2 9 16 11 Tc O Tc Cl Tc Tc Cl O Cl -4.638 0.00 106 A 59.46 18.98 10.26 2.20 2.02 1.80 -1.69 -1.40 1 1 1 1 2 2 2 2 D:yz P:y D:yz D:xz P:z P:z D:yz P:y -6.613 -9.089 -6.613 -6.613 -8.622 -8.622 3.846 9.585 1.00 1.33 1.00 1.00 1.67 1.67 0.00 0.00 2 16 1 2 11 14 2 16 Tc O Tc Tc Cl Cl Tc O -3.862 0.00 107 A 50.71 5.88 5.86 5.79 5.74 5.72 5.71 5.66 5.63 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:y P:y P:y P:x P:y P:x -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 10 12 12 7 10 7 8 8 Tc Cl Cl Cl Cl Cl Cl Cl Cl -3.644 0.00 108 A 40.94 23.34 4.64 3.01 2.57 1.50 1.50 1.47 1.45 1.45 1.44 1.42 1.41 1 1 1 1 1 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z S P:z P:x P:y P:x P:x P:x P:y P:y P:y -6.613 -6.613 -9.089 -24.020 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 2.00 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 15 16 17 7 12 12 8 10 7 10 8 Tc Tc O O O Cl Cl Cl Cl Cl Cl Cl Cl -3.344 0.00 109 A 57.22 5.17 5.09 5.07 5.04 5.03 4.98 4.97 4.90 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:y P:x P:y P:y P:y P:x -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 11 13 11 14 14 13 9 9 Tc Cl Cl Cl Cl Cl Cl Cl Cl -1.875 0.00 110 A 36.56 15.68 15.25 2.00 1.82 1.47 1.37 1.37 1.35 1.31 1.29 1.28 1.27 1.26 1.24 1 1 1 2 1 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z S P:z S P:x P:x P:y P:y P:z P:x P:x P:y P:y -6.613 -6.613 -9.089 -5.052 -9.089 -5.052 -8.622 -8.622 -8.622 -8.622 -1.119 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 2.00 1.33 2.00 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.67 1.67 2 1 16 1 17 2 14 11 11 14 2 13 9 9 13 Tc Tc O Tc O Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl -1.364 0.00 111 A 15.03 14.98 14.83 14.00 8.13 7.05 3.68 3.03 2.84 2.66 2.40 2.26 1.73 1.68 1.62 1.50 1.45 1.44 1.41 1.40 -1.04 -1.03 2 2 2 2 3 3 2 2 1 1 1 1 2 3 2 2 3 3 3 2 3 3 S S S S S S S S S S S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 0.253 2.471 2.471 0.253 0.253 0.253 2.471 5.298 5.298 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 3 4 5 1 2 1 2 18 19 20 21 18 3 19 20 5 6 4 21 10 13 K K K K Tc Tc Tc Tc H H H H H K H H K K K H Cl Cl -0.730 0.00 112 A 25.96 23.65 5.87 5.25 4.86 4.77 4.74 4.63 4.58 4.29 3.07 3.03 2.73 2.56 -1.25 -1.24 -1.02 1.02 2 2 3 3 1 1 2 2 1 1 2 2 2 2 2 2 3 2 S S S S S S S S S S S S S S P:z P:z S P:z -2.317 -2.317 0.762 0.762 -6.493 -6.493 -5.052 -5.052 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 -0.622 1.00 1.00 0.00 0.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 2 1 19 21 1 2 18 20 19 21 18 20 2 1 9 3 K K Tc Tc H H Tc Tc H H H H H H Tc Tc Cl K -0.691 0.00 113 A 50.82 47.96 1.60 1.60 2 2 2 2 S S P:x P:x -2.317 -2.317 -0.622 -0.622 1.00 1.00 0.00 0.00 5 3 6 4 K K K K -0.625 0.00 114 A 26.17 24.06 7.20 6.59 5.62 5.44 4.55 4.23 3.26 3.11 2.71 2.54 1.80 1.74 -1.34 -1.34 1.18 -1.17 -1.14 2 2 3 3 2 2 1 1 1 1 2 2 2 2 2 2 2 3 3 S S S S S S S S S S S S S S P:z P:z P:z S S -2.317 -2.317 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 -0.622 5.298 5.298 1.00 1.00 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 2 1 1 2 18 20 19 21 18 20 19 21 2 1 3 10 13 K K Tc Tc Tc Tc H H H H H H H H Tc Tc K Cl Cl -0.296 0.00 115 A 32.05 31.21 25.78 25.73 -3.25 -3.19 -3.10 -3.09 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 3 5 6 4 3 5 6 4 K K K K K K K K -0.235 0.00 116 A 13.78 13.72 8.66 8.49 8.37 8.18 7.88 6.66 4.55 4.38 4.27 4.11 2.20 1.54 -1.53 -1.26 1.14 2 2 1 2 1 1 1 2 2 2 2 2 2 2 2 2 3 S S S S S S S S S S S S S S P:z P:z S -2.317 -2.317 -6.493 -2.317 -6.493 -6.493 -6.493 -2.317 2.471 2.471 2.471 2.471 -5.052 -5.052 -1.119 -1.119 0.762 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 4 6 20 3 18 21 19 5 20 21 18 19 2 1 2 1 2 K K H K H H H K H H H H Tc Tc Tc Tc Tc