AMS 2021.101 r94406 2021-05-14 2025-10-17T02:30:30.000 GEOMETRY OPTIMIZATION DFT B3LYP == Not Default == 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:-.4263,.2547,-1.8119;.4263,-.2547,1.8119;1.4523,1.9501,1.9877;-.9938,.5937,-4.2236;;2.6001,-1.2183,1.2723;.9938,-.5937,4.2236;-1.7004,.6808,2.5512;-2.6001,1.2183,-1.2723;1.7004,-.6808,-2.5512;-1.4523,-1.9501,-1.9877;.5526,2.4876,-1.8357;-.5526,-2.4876,1.8357;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1058.56488745 2539.89863813 Water DFT UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc -0.4204191319125362 0.2511480370162151 -1.78670253750985 adf.R=1.967 Tc 0.4204191319125361 -0.2511480370162156 1.786702537509852 adf.R=1.967 Cl 1.421286679437918 1.895476242217123 1.96464401096782 adf.R=2.05 Cl -0.9621659381454687 0.5747742391023472 -4.089024957950039 adf.R=2.05 O -2.138149745417359e-16 1.909343450730719e-16 1.340165390231275e-17 adf.R=1.72 Cl 2.539257029064222 -1.190637698950446 1.267780623757468 adf.R=2.05 Cl 0.9621659381454687 -0.5747742391023469 4.089024957950042 adf.R=2.05 Cl -1.649520759792021 0.6591311605269518 2.513431812487951 adf.R=2.05 Cl -2.539257029064222 1.190637698950447 -1.267780623757468 adf.R=2.05 Cl 1.649520759792021 -0.6591311605269526 -2.513431812487947 adf.R=2.05 Cl -1.42128667943792 -1.895476242217123 -1.964644010967818 adf.R=2.05 Cl 0.5315504101657286 2.426982780640626 -1.816568425277586 adf.R=2.05 Cl -0.5315504101657271 -2.426982780640624 1.816568425277586 adf.R=2.05 End Charge -4 BondOrders 1 4 1.0 1 5 1.0 1 9 1.0 1 10 1.0 1 11 1.0 1 12 1.0 2 3 1.0 2 5 1.0 2 6 1.0 2 7 1.0 2 8 1.0 2 13 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 0 XC Hybrid B3LYP End Symmetry NOSYM 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 -4 0 SCF CONVERGED 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:-.4263,.2547,-1.8119;.4263,-.2547,1.8119;1.4523,1.9501,1.9877;-.9938,.5937,-4.2236;;2.6001,-1.2183,1.2723;.9938,-.5937,4.2236;-1.7004,.6808,2.5512;-2.6001,1.2183,-1.2723;1.7004,-.6808,-2.5512;-1.4523,-1.9501,-1.9877;.5526,2.4876,-1.8357;-.5526,-2.4876,1.8357;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 1209.95561700 38.98243600 1266.50318503 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.717089 1.717089 -0.581816 -0.673417 -1.433131 -0.581815 -0.673417 -0.581765 -0.581815 -0.581765 -0.581816 -0.581711 -0.581711 1.453152 1.453152 -0.573437 -0.718786 -0.881155 -0.573483 -0.718786 -0.573435 -0.573483 -0.573435 -0.573437 -0.573434 -0.573434 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65.226388 66.690530 67.468764 68.170977 72.113823 72.562002 72.562556 72.759896 75.590022 76.443031 76.443908 78.657700 79.386063 79.468313 80.912194 103.556422 108.045935 138.711426 138.720593 141.575682 144.152989 144.155603 144.612788 144.621697 154.266818 183.239303 420.880350 420.880770 425.716511 426.075896 426.699863 429.352368 429.352903 430.651404 434.138586 435.361123 472.224483 472.445653 472.445879 473.695416 473.695496 474.420059 474.559608 474.559841 476.175541 477.953312 478.256030 478.256298 479.316711 479.317157 479.687987 483.383007 483.383133 483.663996 485.576594 485.576801 486.020050 486.449567 486.669715 487.959133 487.959580 491.375862 493.061619 493.409146 496.967714 498.013497 948.741146 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -3.23865425 -88.128313 -4 GEOMETRY CONVERGED 0.00000000211214 0.00007212739511 0.00002180158063 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.4859 1.4859 -0.6039 -0.6489 -0.8433 -0.6038 -0.6489 -0.6037 -0.6038 -0.6037 -0.6039 -0.6038 -0.6038 -2.3765 2.3765 0.0389 -0.0222 -0.0000 0.0388 0.0222 0.0388 -0.0388 -0.0388 -0.0389 -0.0388 0.0388 A B A B A B A B A B A B A B A B A B A B A B A B A B 1.0597 1.0913 1.0913 1.0597 2.0009 2.0009 1.9950 1.9949 0.9720 0.9720 2.0009 2.0009 1.9949 1.9950 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 3.1330 3.1583 3.1583 3.1330 5.8074 5.7727 5.8110 5.8300 2.4302 2.4302 5.8073 5.7727 5.8300 5.8110 5.8073 5.7726 5.7727 5.8073 5.7726 5.8073 5.7727 5.8074 5.7727 5.8073 5.8073 5.7727 1.3761 3.6957 3.6957 1.3761 0.0131 0.0090 0.0074 0.0107 0.0195 0.0195 0.0131 0.0090 0.0107 0.0074 0.0131 0.0090 0.0090 0.0131 0.0090 0.0131 0.0090 0.0131 0.0090 0.0131 0.0131 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -24.708 1.00 49 A 94.72 1.87 1.69 1 1 1 S D:z2 D:z2 -26.243 -6.622 -6.622 2.00 1.00 1.00 13 2 1 O Tc Tc -20.762 1.00 50 A 21.35 21.34 21.31 21.24 8.26 1.07 1.07 1.07 1.07 2 2 2 2 2 2 2 2 2 S S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 7 12 6 8 9 10 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.711 1.00 51 A 21.08 21.07 21.04 20.97 9.52 2 2 2 2 2 S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 8 10 9 11 4 Cl Cl Cl Cl Cl -20.402 1.00 52 A 22.20 21.85 21.34 21.06 2.91 2.89 2.87 2.86 1.66 1.33 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 3 5 7 12 11 9 8 10 2 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.374 1.00 53 A 41.46 41.12 8.74 8.51 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 7 5 8 9 Cl Cl Cl Cl -20.373 1.00 54 A 41.67 40.90 8.88 8.37 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 12 3 10 11 Cl Cl Cl Cl -20.339 1.00 55 A 22.04 21.86 21.54 21.42 3.16 3.03 2.82 2.70 1.42 1.14 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 10 8 9 11 12 7 5 3 1 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.312 1.00 56 A 41.61 41.06 8.69 8.68 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 9 8 5 7 Cl Cl Cl Cl -20.312 1.00 57 A 41.91 40.76 8.69 8.68 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 11 10 3 12 Cl Cl Cl Cl -20.177 1.00 58 A 87.14 2.23 2.22 2.21 2.21 1.71 1.43 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 6 12 7 3 5 4 2 Cl Cl Cl Cl Cl Cl Tc -20.146 1.00 59 A 87.18 2.29 2.27 2.26 2.26 2.24 1.18 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 4 11 9 10 8 6 1 Cl Cl Cl Cl Cl Cl Tc -12.085 1.00 60 A 57.38 13.09 8.95 3.18 2.71 2.35 2.00 1.72 1.60 1.36 1.13 1 1 1 1 2 1 2 2 1 2 1 P:z D:z2 D:z2 P:x P:z D:xz P:z D:z2 D:xz D:z2 P:y -9.877 -6.622 -6.622 -9.877 -9.437 -6.622 -9.437 4.402 -6.622 4.402 -9.877 1.33 1.00 1.00 1.33 1.67 1.00 1.67 0.00 1.00 0.00 1.33 13 2 1 13 6 2 4 2 1 1 13 O Tc Tc O Cl Tc Cl Tc Tc Tc O -10.439 1.00 61 A 42.11 26.03 5.37 5.02 3.88 3.51 2.41 2.13 1.76 1.57 -1.36 1.17 1.03 1 1 1 1 2 2 1 2 2 1 2 2 1 P:x D:xz D:xz D:z2 P:z P:z P:z P:x P:z D:x2-y2 D:xz P:z D:z2 -9.877 -6.622 -6.622 -6.622 -9.437 -9.437 -9.877 -9.437 -9.437 -6.622 4.402 -9.437 -6.622 1.33 1.00 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.00 0.00 1.67 1.00 13 2 1 2 7 5 13 6 9 2 2 8 1 O Tc Tc Tc Cl Cl O Cl Cl Tc Tc Cl Tc -10.439 1.00 62 A 43.70 29.28 6.03 3.72 3.67 2.21 1.56 -1.53 1.47 1.46 1.43 1 1 1 2 2 2 1 2 1 2 2 P:y D:yz D:yz P:z P:z P:y D:xy D:yz D:z2 P:z P:z -9.877 -6.622 -6.622 -9.437 -9.437 -9.437 -6.622 4.402 -6.622 -9.437 -9.437 1.33 1.00 1.00 1.67 1.67 1.67 1.00 0.00 1.00 1.67 1.67 13 2 1 12 3 6 2 2 2 11 10 O Tc Tc Cl Cl Cl Tc Tc Tc Cl Cl -9.893 1.00 63 A 20.03 16.10 11.96 11.54 11.53 10.81 2.57 2.33 2.28 2.24 2.09 1.48 1 1 2 2 2 2 2 1 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x P:x D:xz P:y P:x P:y P:z -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 2 2 12 3 5 7 3 2 5 12 7 7 Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl -9.869 1.00 64 A 15.34 15.01 14.40 13.84 6.83 5.67 3.24 2.97 2.83 2.68 2.38 1.63 1.60 1.21 2 2 2 2 1 2 2 2 2 2 3 2 2 1 P:y P:y P:x P:x D:z2 S P:x P:x P:y P:y S P:z P:z D:xz -9.437 -9.437 -9.437 -9.437 -6.622 -5.571 -9.437 -9.437 -9.437 -9.437 1.047 -9.437 -9.437 -6.622 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.00 12 3 5 7 2 2 3 12 5 7 2 7 6 2 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Cl Cl Tc -9.678 1.00 65 A 16.00 15.74 15.17 14.69 5.17 4.20 3.35 3.13 2.98 2.85 2.68 2.19 1.64 1.04 2 2 2 2 1 2 2 2 2 2 2 3 2 2 P:y P:y P:x P:x D:z2 S P:x P:x P:y P:y P:z S P:z P:z -9.437 -9.437 -9.437 -9.437 -6.622 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 1.047 -9.437 -9.437 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 11 10 8 9 1 1 10 11 8 9 4 1 9 8 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl -9.639 1.00 66 A 26.53 21.34 10.12 10.11 9.50 9.48 3.25 2.07 2.06 1.86 1.86 1 1 2 2 2 2 1 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 2 2 5 7 3 12 2 7 5 12 3 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl -9.520 1.00 67 A 16.11 13.83 13.27 13.18 12.92 12.21 3.00 2.60 2.54 2.35 1.86 1.80 1 2 2 2 1 2 2 2 2 2 1 2 D:xy P:y P:y P:x D:x2-y2 P:x P:x P:y P:x P:y D:xz P:z -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1 11 10 8 1 9 10 8 11 9 1 9 Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Tc Cl -8.906 1.00 68 A 30.99 27.31 4.26 4.15 2.72 2.63 2.62 2.53 2.01 1.97 1.94 1.91 1.90 1.72 1.57 1.51 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -0.616 -9.437 -9.437 -0.616 -9.437 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 0.00 1.67 6 4 1 2 5 12 3 7 9 10 11 2 8 6 1 4 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Cl -8.817 1.00 69 A 17.09 11.18 8.50 7.31 6.17 5.64 4.60 4.34 3.76 3.31 2.73 2.69 1.99 1.98 1.95 1.79 1.57 1.52 1.30 1.17 1.08 2 2 2 2 2 2 2 1 1 1 1 2 2 1 1 2 2 1 2 2 2 P:x P:x P:x P:z P:y P:x P:x D:xz P:x D:yz P:y P:z P:z D:xz D:z2 P:x P:y D:yz P:y P:x P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.877 -6.622 -9.877 -9.437 -9.437 -6.622 -6.622 -0.616 -9.437 -6.622 -0.616 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1.33 1.67 1.67 1.00 1.00 0.00 1.67 1.00 0.00 1.67 1.67 7 5 6 5 6 12 3 2 13 2 13 9 8 1 2 2 7 1 2 4 6 Cl Cl Cl Cl Cl Cl Cl Tc O Tc O Cl Cl Tc Tc Tc Cl Tc Tc Cl Cl -8.817 1.00 70 A 16.60 12.99 9.28 6.43 5.72 5.58 4.96 4.10 3.83 3.78 2.84 2.62 2.41 2.29 2.23 1.97 1.95 1.72 1.35 1.27 2 2 2 2 1 2 2 1 2 1 1 1 2 2 2 2 2 1 2 2 P:y P:y P:y P:x D:yz P:y P:y P:y P:z D:xz P:x D:yz P:z P:x P:z P:z P:y D:xz P:x P:y -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.877 -9.437 -6.622 -9.877 -6.622 -9.437 -9.437 -9.437 -9.437 -0.616 -6.622 -0.616 -9.437 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.33 1.67 1.00 1.33 1.00 1.67 1.67 1.67 1.67 0.00 1.00 0.00 1.67 3 12 6 6 2 7 5 13 12 2 13 1 10 12 11 3 2 1 2 4 Cl Cl Cl Cl Tc Cl Cl O Cl Tc O Tc Cl Cl Cl Cl Tc Tc Tc Cl -8.705 1.00 71 A 17.01 16.93 16.04 15.83 8.32 6.68 3.54 3.41 3.12 3.10 1.42 1.41 1.03 2 2 2 2 1 1 2 2 2 2 2 2 1 P:y P:y P:x P:x D:x2-y2 D:xy P:x P:x P:y P:y P:z P:z D:yz -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 8 9 10 11 1 1 9 8 11 10 10 11 1 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc -8.609 1.00 72 A 18.29 14.42 12.84 10.63 6.75 6.15 5.92 4.39 3.18 2.87 2.73 2.47 2 2 2 2 2 2 2 2 1 2 2 2 P:x P:y P:x P:x P:x P:y P:z P:y D:yz P:z P:x P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -0.616 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 9 4 8 11 10 10 8 11 1 10 4 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc -8.609 1.00 73 A 17.72 14.38 14.33 9.63 7.38 6.09 5.06 4.15 3.40 3.25 3.15 2.46 2 2 2 2 2 2 2 2 2 2 1 2 P:y P:y P:x P:y P:y P:x P:z P:z P:x P:y D:xz P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -0.616 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.00 10 11 4 9 8 9 8 11 8 4 1 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.376 1.00 74 A 29.92 22.60 8.55 3.59 3.28 3.24 3.14 3.02 2.95 2.82 2.71 1.66 1.25 1.08 2 2 1 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x D:z2 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 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 1.00 4 6 13 9 7 10 11 3 12 8 5 4 6 1 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.150 1.00 75 A 13.46 11.47 9.97 7.11 6.59 4.61 4.14 3.62 3.52 3.42 3.28 3.20 3.10 2.82 1.85 1.66 1.52 1.42 1.07 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 P:z P:x P:x P:z P:x P:z P:x P:x D:xz P:y P:x P:x D:xz P:y P:y P:y P:y P:x P:x 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1.68 1.17 2 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:z P:z P:z P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 11 8 9 10 11 3 12 11 10 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.058 1.00 85 A 14.83 13.65 13.46 13.42 10.25 9.46 9.26 9.25 1.29 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 11 10 5 7 3 12 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.045 1.00 86 A 11.76 10.58 9.46 9.33 9.25 8.00 7.79 7.71 7.67 6.65 4.06 -1.12 1.09 2 2 2 2 2 2 2 2 2 2 1 2 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 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 10.312 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 1.67 4 6 11 10 8 9 12 3 5 7 13 13 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl -6.912 1.00 87 A 20.05 19.68 18.28 17.80 4.27 4.12 3.78 3.17 2.77 2.73 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 7 3 12 7 5 12 3 12 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.911 1.00 88 A 16.08 14.79 13.31 11.68 10.15 8.40 6.63 5.42 2.62 2.12 1.42 1.34 1.32 1.13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:z P:y P:z P:x P:y P:z P:z P:x P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 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 6 5 6 7 4 4 8 9 7 6 3 4 12 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.910 1.00 89 A 17.42 13.69 12.47 11.79 11.00 8.64 6.35 5.84 2.57 2.18 1.50 1.14 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:z P:z P:y P:x P:z P:z P:x P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 6 12 3 4 4 11 10 12 3 5 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.795 1.00 90 A 19.97 18.67 12.94 12.09 8.41 5.10 3.53 2.93 2.70 2.56 1.75 1.24 1.07 1.05 2 2 2 2 2 2 2 2 2 2 2 1 1 2 P:y P:x P:y P:x P:z P:z P:z P:x P:z P:z P:z D:yz D:xz P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 4 4 6 6 8 9 5 9 4 7 6 2 2 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl -6.795 1.00 91 A 20.61 20.56 13.35 13.31 6.95 6.40 3.11 2.94 2.24 1.46 1.36 1.30 1.13 2 2 2 2 2 2 2 2 2 1 1 2 2 P:y P:x P:y P:x P:z P:z P:z P:z P:y D:yz D:xz P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 4 4 6 6 11 10 12 3 10 2 2 8 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -6.767 1.00 92 A 20.26 20.22 19.08 18.99 4.13 4.13 3.72 3.70 1.65 1.65 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 8 11 10 9 8 10 11 11 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.468 1.00 93 A 23.95 19.22 10.51 10.50 9.89 9.88 2.94 2.15 2.14 1.93 1.92 1.02 1 1 2 2 2 2 1 2 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 0.00 2 2 5 7 12 3 2 7 5 12 3 2 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc -5.916 1.00 94 A 32.67 12.21 8.98 6.59 6.14 6.02 5.60 4.18 3.45 2.32 1.88 1 1 2 1 2 2 2 1 2 2 1 D:xz P:x P:z D:z2 P:z P:z P:z D:xz P:x P:x D:x2-y2 -6.622 -9.877 -9.437 -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -6.622 1.00 1.33 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.00 2 13 5 2 7 9 8 1 6 7 2 Tc O Cl Tc Cl Cl Cl Tc Cl Cl Tc -5.916 1.00 95 A 36.99 12.70 7.69 7.29 5.87 5.74 4.74 3.59 1.90 1.67 1.61 1.13 1.08 1.04 1.02 1 1 2 2 2 2 1 2 1 2 1 2 2 2 1 D:yz P:y P:z P:z P:z P:z D:yz P:y D:xy P:y D:z2 P:z P:x D:yz D:x2-y2 -6.622 -9.877 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -6.622 -9.437 -6.622 -9.437 -9.437 4.402 -6.622 1.00 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.67 1.67 0.00 1.00 2 13 12 3 11 10 1 6 2 3 2 5 12 2 2 Tc O Cl Cl Cl Cl Tc Cl Tc Cl Tc Cl Cl Tc Tc -2.820 0.00 96 A 43.23 34.66 5.33 3.73 3.73 3.51 3.51 -1.73 -1.39 1 1 1 2 2 2 2 2 2 D:x2-y2 D:xy D:yz P:y P:y P:x P:x D:x2-y2 D:xy -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 4.402 1.00 1.00 1.00 1.67 1.67 1.67 1.67 0.00 0.00 1 1 1 8 9 10 11 1 1 Tc Tc Tc Cl Cl Cl Cl Tc Tc -2.250 0.00 97 A 56.79 16.29 8.48 4.21 2.44 2.42 2.40 -2.19 2.01 1.20 -1.11 1 1 1 1 1 2 1 2 2 2 2 D:xz P:x D:z2 D:x2-y2 D:yz P:x D:xz D:xz P:z P:z P:x -6.622 -9.877 -6.622 -6.622 -6.622 -9.437 -6.622 4.402 -9.437 -9.437 10.312 1.00 1.33 1.00 1.00 1.00 1.67 1.00 0.00 1.67 1.67 0.00 1 13 1 1 1 4 2 1 8 9 13 Tc O Tc Tc Tc Cl Tc Tc Cl Cl O -2.250 0.00 98 A 61.40 16.70 5.67 4.18 2.60 2.49 -2.37 1.58 1.58 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O Cl Cl Cl Cl Tc O Tc -1.256 0.00 101 A 33.30 26.68 7.98 7.71 7.59 7.15 3.86 1.70 1.50 -1.50 1.49 1.38 -1.20 1 1 2 2 2 2 1 2 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:xz P:x P:x D:xy P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 4.402 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 1.67 1.67 0.00 1 1 11 10 8 9 1 10 11 1 8 9 1 Tc Tc Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Tc 0.263 0.00 102 A 33.40 14.41 11.87 6.47 5.99 4.63 3.96 2.31 2.24 2.13 2.13 2.09 -1.89 1.89 1.64 1.27 -1.25 -1.25 -1.25 -1.25 1.23 1.16 1.05 1.01 1 1 1 2 1 2 2 2 2 1 1 2 2 2 2 2 3 3 3 3 2 2 2 2 D:z2 P:z D:z2 S D:xz P:z S P:y P:x D:yz D:xz P:y D:z2 P:x P:z P:y S S S S P:x P:y P:x P:z -6.622 -9.877 -6.622 -5.571 -6.622 -9.437 -5.571 -9.437 -9.437 -6.622 -6.622 -9.437 4.402 -9.437 -9.437 -9.437 5.941 5.941 5.941 5.941 -9.437 -9.437 -9.437 -0.616 1.00 1.33 1.00 2.00 1.00 1.67 2.00 1.67 1.67 1.00 1.00 1.67 0.00 1.67 1.67 1.67 0.00 0.00 0.00 0.00 1.67 1.67 1.67 0.00 1 13 2 1 1 4 2 11 8 1 2 10 1 9 6 12 8 10 11 9 5 3 7 1 Tc O Tc Tc Tc Cl Tc Cl Cl Tc Tc Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc 0.585 0.00 103 A 46.35 41.92 21.93 17.45 -3.49 -3.49 -3.49 -3.49 -3.01 -3.01 -3.01 -3.01 -2.61 -2.34 3 3 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S 1.047 1.047 -5.571 -5.571 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 5 12 3 7 8 11 10 9 6 4 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 1.031 0.00 104 A 43.87 39.10 24.16 22.82 -7.55 -6.92 -2.75 -2.58 1.67 -1.65 -1.65 -1.65 -1.65 -1.55 -1.54 -1.54 -1.54 -1.38 1.37 -1.29 -1.12 3 3 2 2 3 3 2 2 1 3 3 3 3 3 3 3 3 2 1 2 2 S S S S S S P:z P:z D:z2 S S S S S S S S D:z2 P:z P:z D:z2 1.047 1.047 -5.571 -5.571 5.941 5.941 -0.616 -0.616 -6.622 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 4.402 -9.877 10.312 4.402 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1 2 1 2 4 6 2 1 1 8 11 10 9 5 12 3 7 1 13 13 2 Tc Tc Tc Tc Cl Cl Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc O O Tc -24.708 1.00 49 A 94.72 1.87 1.69 1 1 1 S D:z2 D:z2 -26.243 -6.622 -6.622 2.00 1.00 1.00 13 1 2 O Tc Tc -20.762 1.00 50 A 21.35 21.34 21.31 21.24 8.26 1.07 1.07 1.07 1.07 2 2 2 2 2 2 2 2 2 S S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 10 9 11 4 5 7 3 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.711 1.00 51 A 21.08 21.07 21.04 20.97 9.52 2 2 2 2 2 S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 5 3 7 12 6 Cl Cl Cl Cl Cl -20.402 1.00 52 A 22.20 21.85 21.34 21.06 2.91 2.89 2.87 2.86 1.66 1.33 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 10 8 9 11 12 7 5 3 1 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.374 1.00 53 A 41.46 41.12 8.74 8.51 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 9 8 5 7 Cl Cl Cl Cl -20.373 1.00 54 A 41.67 40.90 8.88 8.37 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 11 10 3 12 Cl Cl Cl Cl -20.339 1.00 55 A 22.04 21.86 21.54 21.42 3.16 3.03 2.82 2.70 1.42 1.14 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 3 5 7 12 11 9 8 10 2 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.312 1.00 56 A 41.61 41.06 8.69 8.68 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 7 5 8 9 Cl Cl Cl Cl -20.312 1.00 57 A 41.91 40.76 8.69 8.68 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 12 3 10 11 Cl Cl Cl Cl -20.177 1.00 58 A 87.14 2.23 2.22 2.21 2.21 1.71 1.43 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 4 11 9 10 8 6 1 Cl Cl Cl Cl Cl Cl Tc -20.146 1.00 59 A 87.18 2.29 2.27 2.26 2.26 2.24 1.18 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 6 12 7 3 5 4 2 Cl Cl Cl Cl Cl Cl Tc -12.085 1.00 60 A 57.38 13.09 8.95 3.18 2.71 2.35 2.00 1.72 1.61 1.36 1.13 1 1 1 1 2 1 2 2 1 2 1 P:z D:z2 D:z2 P:x P:z D:xz P:z D:z2 D:xz D:z2 P:y -9.877 -6.622 -6.622 -9.877 -9.437 -6.622 -9.437 4.402 -6.622 4.402 -9.877 1.33 1.00 1.00 1.33 1.67 1.00 1.67 0.00 1.00 0.00 1.33 13 1 2 13 4 1 6 1 2 2 13 O Tc Tc O Cl Tc Cl Tc Tc Tc O -10.439 1.00 61 A 42.11 26.03 5.37 5.02 3.88 3.51 2.41 2.13 1.76 1.57 -1.36 1.17 1.03 1 1 1 1 2 2 1 2 2 1 2 2 1 P:x D:xz D:xz D:z2 P:z P:z P:z P:x P:z D:x2-y2 D:xz P:z D:z2 -9.877 -6.622 -6.622 -6.622 -9.437 -9.437 -9.877 -9.437 -9.437 -6.622 4.402 -9.437 -6.622 1.33 1.00 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.00 0.00 1.67 1.00 13 1 2 1 9 8 13 4 7 1 1 5 2 O Tc Tc Tc Cl Cl O Cl Cl Tc Tc Cl Tc -10.439 1.00 62 A 43.70 29.28 6.03 3.72 3.67 2.21 1.56 -1.53 1.47 1.46 1.43 1 1 1 2 2 2 1 2 1 2 2 P:y D:yz D:yz 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Cl Tc -9.678 1.00 65 A 16.00 15.74 15.17 14.69 5.17 4.20 3.35 3.13 2.98 2.85 2.68 2.19 1.64 1.04 2 2 2 2 1 2 2 2 2 2 2 3 2 2 P:y P:y P:x P:x D:z2 S P:x P:x P:y P:y P:z S P:z P:z -9.437 -9.437 -9.437 -9.437 -6.622 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 1.047 -9.437 -9.437 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 12 3 5 7 2 2 3 12 5 7 6 2 7 5 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl -9.639 1.00 66 A 26.53 21.34 10.12 10.11 9.50 9.48 3.25 2.07 2.06 1.86 1.86 1 1 2 2 2 2 1 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1 1 8 9 10 11 1 9 8 11 10 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl -9.520 1.00 67 A 16.11 13.83 13.27 13.18 12.92 12.21 3.00 2.60 2.55 2.35 1.86 1.80 1 2 2 2 1 2 2 2 2 2 1 2 D:xy P:y P:y P:x D:x2-y2 P:x P:x P:y P:x P:y D:xz P:z -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 2 12 3 5 2 7 3 5 12 7 2 7 Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Tc Cl -8.906 1.00 68 A 30.99 27.31 4.26 4.15 2.72 2.63 2.62 2.53 2.01 1.97 1.94 1.91 1.90 1.72 1.57 1.51 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -0.616 -9.437 -9.437 -0.616 -9.437 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 0.00 1.67 4 6 2 1 8 11 10 9 7 3 12 1 5 4 2 6 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Cl -8.817 1.00 69 A 17.09 11.18 8.50 7.31 6.17 5.64 4.60 4.34 3.76 3.31 2.73 2.69 1.99 1.98 1.95 1.79 1.57 1.52 1.30 1.17 1.08 2 2 2 2 2 2 2 1 1 1 1 2 2 1 1 2 2 1 2 2 2 P:x P:x P:x P:z P:y P:x P:x D:xz P:x D:yz P:y P:z P:z D:xz D:z2 P:x P:y D:yz P:y P:x P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.877 -6.622 -9.877 -9.437 -9.437 -6.622 -6.622 -0.616 -9.437 -6.622 -0.616 -9.437 -9.437 1.67 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1 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x D:z2 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 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 1.00 6 4 13 7 9 3 12 10 11 5 8 6 4 2 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.150 1.00 75 A 13.46 11.47 9.97 7.11 6.59 4.61 4.14 3.62 3.52 3.42 3.28 3.20 3.10 2.82 1.85 1.66 1.52 1.42 1.07 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 P:z P:x P:x P:z P:x P:z P:x P:x D:xz P:y P:x P:x D:xz P:y P:y P:y P:y P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 7 8 5 9 9 5 6 11 1 8 10 7 2 5 9 11 10 12 3 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl -8.149 1.00 76 A 11.05 8.81 8.74 8.17 8.03 4.61 4.38 4.33 4.18 4.06 3.84 3.68 3.62 3.18 2.89 1.82 1.59 1.57 1.46 1.24 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:y P:y P:y P:x D:yz P:x P:y D:yz P:y P:z P:z P:x P:x P:x P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 12 3 12 10 3 6 10 1 3 9 2 8 10 11 8 11 9 7 5 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl -7.632 1.00 77 A 9.93 9.87 9.57 9.52 9.39 8.77 8.46 8.39 8.22 7.61 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 8 11 10 9 5 12 3 7 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.514 1.00 78 A 9.13 8.59 7.80 7.33 7.18 7.09 5.89 5.59 5.21 5.07 4.32 3.80 3.39 3.28 2.75 2.24 2.05 1.44 1.21 1.04 1.03 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:y P:x P:y P:z P:x P:y P:x P:x P:z P:x 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-9.437 -9.437 -9.437 -9.437 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 1.67 1.67 1.67 1.67 1.67 10 11 8 9 9 10 11 4 5 11 8 13 7 10 3 12 7 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl -7.240 1.00 83 A 30.31 30.24 8.71 7.91 5.65 5.61 2.97 2.96 1.43 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:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 7 12 3 7 5 8 9 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.240 1.00 84 A 28.55 28.42 8.49 7.20 5.03 5.00 2.79 2.78 2.52 2.41 1.68 1.17 2 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:z P:z P:z P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 12 5 7 3 12 10 11 12 3 7 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.058 1.00 85 A 14.83 13.65 13.46 13.42 10.25 9.46 9.26 9.25 1.29 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 7 12 3 8 9 10 11 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.045 1.00 86 A 11.76 10.58 9.46 9.33 9.25 8.00 7.79 7.71 7.67 6.65 4.06 -1.12 1.09 2 2 2 2 2 2 2 2 2 2 1 2 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 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 10.312 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 1.67 6 4 12 3 5 7 11 10 8 9 13 13 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl -6.912 1.00 87 A 20.05 19.68 18.28 17.80 4.27 4.12 3.78 3.17 2.77 2.73 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 10 11 9 8 11 10 11 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.911 1.00 88 A 16.08 14.79 13.31 11.68 10.15 8.40 6.63 5.42 2.62 2.12 1.42 1.34 1.32 1.13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:z P:y P:z P:x P:y P:z P:z P:x P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 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 4 8 4 9 6 6 5 7 9 4 10 6 11 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.910 1.00 89 A 17.42 13.69 12.47 11.79 11.00 8.64 6.35 5.84 2.57 2.18 1.50 1.14 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:z P:z P:y P:x P:z P:z P:x P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 4 11 10 6 6 12 3 11 10 8 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.795 1.00 90 A 19.97 18.67 12.94 12.09 8.41 5.10 3.53 2.93 2.70 2.56 1.75 1.24 1.07 1.05 2 2 2 2 2 2 2 2 2 2 2 1 1 2 P:y P:x P:y P:x P:z P:z P:z P:x P:z P:z P:z D:yz D:xz P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 6 6 4 4 5 7 8 7 6 9 4 1 1 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl -6.795 1.00 91 A 20.61 20.56 13.35 13.31 6.95 6.40 3.11 2.94 2.24 1.46 1.36 1.30 1.13 2 2 2 2 2 2 2 2 2 1 1 2 2 P:y P:x P:y P:x P:z P:z P:z P:z P:y D:yz D:xz P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 6 6 4 4 12 3 11 10 3 1 1 5 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -6.767 1.00 92 A 20.26 20.22 19.08 18.99 4.13 4.13 3.72 3.70 1.65 1.65 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 5 12 3 7 5 3 12 12 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.468 1.00 93 A 23.95 19.22 10.51 10.50 9.89 9.88 2.94 2.15 2.14 1.93 1.92 1.02 1 1 2 2 2 2 1 2 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 0.00 1 1 8 9 11 10 1 9 8 11 10 1 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc -5.916 1.00 94 A 32.67 12.21 8.98 6.59 6.14 6.02 5.60 4.18 3.45 2.32 1.88 1 1 2 1 2 2 2 1 2 2 1 D:xz P:x P:z D:z2 P:z P:z P:z D:xz P:x P:x D:x2-y2 -6.622 -9.877 -9.437 -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -6.622 1.00 1.33 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1 13 8 1 9 7 5 2 4 9 1 Tc O Cl Tc Cl Cl Cl Tc Cl Cl Tc -5.916 1.00 95 A 36.99 12.70 7.69 7.29 5.87 5.74 4.74 3.59 1.90 1.67 1.61 1.13 1.08 1.04 1.02 1 1 2 2 2 2 1 2 1 2 1 2 2 2 1 D:yz P:y P:z P:z P:z P:z D:yz P:y D:xy P:y D:z2 P:z P:x D:yz D:x2-y2 -6.622 -9.877 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -6.622 -9.437 -6.622 -9.437 -9.437 4.402 -6.622 1.00 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.67 1.67 0.00 1.00 1 13 11 10 12 3 2 4 1 10 1 8 11 1 1 Tc O Cl Cl Cl Cl Tc Cl Tc Cl Tc Cl Cl Tc Tc -2.820 0.00 96 A 43.23 34.66 5.33 3.73 3.73 3.51 3.51 -1.73 -1.39 1 1 1 2 2 2 2 2 2 D:x2-y2 D:xy D:yz P:y P:y P:x P:x D:x2-y2 D:xy -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 4.402 1.00 1.00 1.00 1.67 1.67 1.67 1.67 0.00 0.00 2 2 2 5 7 3 12 2 2 Tc Tc Tc Cl Cl Cl Cl Tc Tc -2.250 0.00 97 A 56.79 16.29 8.48 4.21 2.44 2.42 2.40 -2.19 2.01 1.20 -1.11 1 1 1 1 1 2 1 2 2 2 2 D:xz P:x D:z2 D:x2-y2 D:yz P:x D:xz D:xz P:z P:z P:x -6.622 -9.877 -6.622 -6.622 -6.622 -9.437 -6.622 4.402 -9.437 -9.437 10.312 1.00 1.33 1.00 1.00 1.00 1.67 1.00 0.00 1.67 1.67 0.00 2 13 2 2 2 6 1 2 5 7 13 Tc O Tc Tc Tc Cl Tc Tc Cl Cl O -2.250 0.00 98 A 61.40 16.70 5.67 4.18 2.60 2.49 -2.37 1.58 1.58 -1.14 1 1 1 1 1 2 2 2 2 2 D:yz P:y D:z2 D:xy D:yz P:y D:yz P:z P:z P:y -6.622 -9.877 -6.622 -6.622 -6.622 -9.437 4.402 -9.437 -9.437 10.312 1.00 1.33 1.00 1.00 1.00 1.67 0.00 1.67 1.67 0.00 2 13 2 2 1 6 2 3 12 13 Tc O Tc Tc Tc Cl Tc Cl Cl O -2.007 0.00 99 A 28.45 22.80 9.68 9.31 9.21 8.62 3.30 2.08 1.82 1.80 1.66 1.21 1 1 2 2 2 2 1 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:xz P:x P:y P:x P:y P:z -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1 1 11 10 8 9 1 10 8 11 9 9 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl -1.573 0.00 100 A 34.18 17.23 8.89 6.13 4.21 3.09 2.87 2.61 2.53 2.40 2.19 2.18 1.14 1.10 1 1 2 1 2 1 1 2 2 2 2 1 1 1 D:z2 D:z2 P:z D:xz P:z D:xz S P:y P:x P:y P:x D:yz P:z D:yz -6.622 -6.622 -9.437 -6.622 -9.437 -6.622 -26.243 -9.437 -9.437 -9.437 -9.437 -6.622 -9.877 -6.622 1.00 1.00 1.67 1.00 1.67 1.00 2.00 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1 2 4 1 6 2 13 11 8 10 9 1 13 2 Tc Tc Cl Tc Cl Tc O Cl Cl Cl Cl Tc O Tc -1.256 0.00 101 A 33.30 26.68 7.98 7.71 7.59 7.15 3.86 1.70 1.50 -1.50 1.49 1.38 -1.20 1 1 2 2 2 2 1 2 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:xz P:x P:x D:xy P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 4.402 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 1.67 1.67 0.00 2 2 12 3 5 7 2 3 12 2 5 7 2 Tc Tc Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Tc 0.263 0.00 102 A 33.39 14.41 11.88 6.47 5.99 4.63 3.97 2.31 2.24 2.14 2.13 2.09 -1.89 1.89 1.64 1.27 -1.25 -1.25 -1.25 -1.24 1.23 1.16 1.05 1.01 1 1 1 2 1 2 2 2 2 1 1 2 2 2 2 2 3 3 3 3 2 2 2 2 D:z2 P:z D:z2 S D:xz P:z S P:y P:x D:yz D:xz P:y D:z2 P:x P:z P:y S S S S P:x P:y P:x P:z -6.622 -9.877 -6.622 -5.571 -6.622 -9.437 -5.571 -9.437 -9.437 -6.622 -6.622 -9.437 4.402 -9.437 -9.437 -9.437 5.941 5.941 5.941 5.941 -9.437 -9.437 -9.437 -0.616 1.00 1.33 1.00 2.00 1.00 1.67 2.00 1.67 1.67 1.00 1.00 1.67 0.00 1.67 1.67 1.67 0.00 0.00 0.00 0.00 1.67 1.67 1.67 0.00 2 13 1 2 2 6 1 12 5 2 1 3 2 7 4 11 5 3 12 7 8 10 9 2 Tc O Tc Tc Tc Cl Tc Cl Cl Tc Tc Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc 0.585 0.00 103 A 46.35 41.92 21.93 17.45 -3.49 -3.49 -3.49 -3.49 -3.01 -3.01 -3.01 -3.01 -2.61 -2.34 3 3 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S 1.047 1.047 -5.571 -5.571 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 8 11 10 9 5 12 3 7 4 6 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 1.031 0.00 104 A 43.84 39.13 24.19 22.79 -7.55 -6.92 -2.75 -2.58 1.67 -1.65 -1.65 -1.65 -1.65 -1.54 -1.54 -1.54 -1.54 -1.38 1.37 -1.29 -1.13 3 3 2 2 3 3 2 2 1 3 3 3 3 3 3 3 3 2 1 2 2 S S S S S S P:z P:z D:z2 S S S S S S S S D:z2 P:z P:z D:z2 1.047 1.047 -5.571 -5.571 5.941 5.941 -0.616 -0.616 -6.622 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 4.402 -9.877 10.312 4.402 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 2 1 2 1 6 4 1 2 2 5 12 3 7 8 11 10 9 2 13 13 1 Tc Tc Tc Tc Cl Cl Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc O O Tc