AMS 2021.101 r94406 2021-05-14 2025-10-17T02:04:56.000 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:-.4123,.2463,-1.7521;.4123,-.2463,1.7521;1.4464,1.9505,1.9674;-.9815,.5863,-4.1711;;2.5929,-1.2143,1.2527;.9815,-.5863,4.1711;-1.7027,.6826,2.5301;-2.5929,1.2143,-1.2527;1.7027,-.6826,-2.5301;-1.4464,-1.9505,-1.9674;.5562,2.4822,-1.8155;-.5562,-2.4822,1.8155;/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 1049.97453074 2521.98960434 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 2 XC Hybrid B3LYP 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 -4 2 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:-.4123,.2463,-1.7521;.4123,-.2463,1.7521;1.4464,1.9505,1.9674;-.9815,.5863,-4.1711;;2.5929,-1.2143,1.2527;.9815,-.5863,4.1711;-1.7027,.6826,2.5301;-2.5929,1.2143,-1.2527;1.7027,-.6826,-2.5301;-1.4464,-1.9505,-1.9674;.5562,2.4822,-1.8155;-.5562,-2.4822,1.8155;/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 1462.43539600 45.75485900 1529.54637885 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 1.717428 1.717425 -0.583501 -0.677305 -1.412238 -0.583552 -0.677305 -0.583507 -0.583552 -0.583506 -0.583502 -0.583443 -0.583442 1.467592 1.467590 -0.577947 -0.728629 -0.854216 -0.577984 -0.728630 -0.577978 -0.577983 -0.577977 -0.577947 -0.577946 -0.577945 1.528268 1.528266 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68.749691 72.144509 72.544802 72.545758 72.903102 75.839849 76.627492 76.628471 78.610655 79.545787 79.713074 81.587038 104.428447 108.705068 139.617681 139.630047 142.475635 143.511525 143.515730 145.090673 145.106032 155.313064 184.260190 420.851828 420.852521 425.488069 425.882609 426.735700 429.814518 429.815233 430.403679 434.245611 435.845381 472.278437 472.519455 472.520113 473.682005 473.682228 474.622657 474.623197 474.713555 476.260689 478.138934 478.410725 478.411312 479.618585 479.619095 479.730759 483.586376 483.586911 483.762767 485.796802 485.797159 486.061517 486.351943 486.912698 488.102164 488.102904 491.424290 493.499029 493.707054 497.532118 498.912748 953.239042 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -3.19961319 -87.065951 -4 GEOMETRY CONVERGED 0.00000000211215 0.00004640294705 0.00001422517793 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 1.4256 1.4256 -0.6008 -0.6540 -0.7381 -0.6007 -0.6540 -0.6006 -0.6007 -0.6006 -0.6008 -0.6005 -0.6005 0.9183 0.9181 0.0350 -0.0118 -0.0927 0.0350 -0.0118 0.0350 0.0350 0.0350 0.0350 0.0350 0.0350 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 1.0770 1.0663 1.0770 1.0663 2.0007 2.0008 1.9947 1.9946 0.9796 0.9823 2.0007 2.0008 1.9947 1.9946 2.0007 2.0008 2.0007 2.0008 2.0007 2.0008 2.0007 2.0008 2.0006 2.0008 2.0006 2.0008 3.1463 3.1328 3.1463 3.1328 5.8044 5.7716 5.8173 5.8291 2.3101 2.3983 5.8043 5.7716 5.8173 5.8291 5.8043 5.7716 5.8043 5.7716 5.8043 5.7716 5.8044 5.7716 5.8043 5.7715 5.8043 5.7715 3.0230 2.1289 3.0229 2.1290 0.0128 0.0104 0.0091 0.0092 0.0330 0.0347 0.0128 0.0104 0.0091 0.0092 0.0128 0.0104 0.0128 0.0104 0.0128 0.0104 0.0128 0.0104 0.0128 0.0104 0.0128 0.0104 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 -20.762 1.00 50 A 11.48 11.48 11.46 11.46 11.41 11.41 11.41 11.41 3.20 3.20 2 2 2 2 2 2 2 2 2 2 S 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 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 5 9 7 11 12 10 3 4 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.729 1.00 51 A 11.22 11.22 11.20 11.20 11.16 11.16 11.16 11.15 4.47 4.47 2 2 2 2 2 2 2 2 2 2 S 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 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 8 7 9 12 11 3 10 6 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.399 1.00 52 A 12.27 12.27 12.26 12.26 12.26 12.26 12.16 12.16 2 2 2 2 2 2 2 2 S S S S S S S S -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 10 3 8 5 11 12 9 7 Cl Cl Cl Cl Cl Cl Cl Cl -20.379 1.00 53 A 25.09 25.07 24.81 24.80 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 8 5 9 7 Cl Cl Cl Cl -20.378 1.00 54 A 24.96 24.95 24.93 24.93 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 3 10 12 11 Cl Cl Cl Cl -20.353 1.00 55 A 12.45 12.45 12.35 12.35 12.34 12.34 12.15 12.15 2 2 2 2 2 2 2 2 S S S S S S S S -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 7 9 12 11 3 10 5 8 Cl Cl Cl Cl Cl Cl Cl Cl -20.327 1.00 56 A 25.08 25.07 24.97 24.96 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 9 5 8 Cl Cl Cl Cl -20.326 1.00 57 A 25.02 25.02 25.02 25.02 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 12 3 Cl Cl Cl Cl -20.087 1.00 58 A 44.66 44.64 1.10 1.10 1.10 1.10 1.09 1.09 1.09 1.09 2 2 2 2 2 2 2 2 2 2 S 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 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 6 11 12 10 3 7 9 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.071 1.00 59 A 46.19 46.17 2 2 S S -22.639 -22.639 2.00 2.00 6 4 Cl Cl -13.206 1.00 60 A 62.29 9.77 9.77 3.45 1.92 1.91 1.75 1.75 -1.39 -1.39 1.27 1.27 1.23 1 1 1 1 2 2 1 1 2 2 2 2 1 P:z D:z2 D:z2 P:x D:z2 D:z2 D:xz D:xz S S P:z P:z P:y -9.877 -6.622 -6.622 -9.877 4.402 4.402 -6.622 -6.622 -5.571 -5.571 -9.437 -9.437 -9.877 1.33 1.00 1.00 1.33 0.00 0.00 1.00 1.00 2.00 2.00 1.67 1.67 1.33 13 2 1 13 2 1 2 1 1 2 4 6 13 O Tc Tc O Tc Tc Tc Tc Tc Tc Cl Cl O -11.302 1.00 61 A 59.95 11.48 11.48 3.48 2.25 2.25 1.57 1.57 1.19 1.19 1 1 1 1 1 1 2 2 2 2 P:x D:xz D:xz P:z D:z2 D:z2 P:z P:z P:z P:z -9.877 -6.622 -6.622 -9.877 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 1.33 1.00 1.00 1.33 1.00 1.00 1.67 1.67 1.67 1.67 13 1 2 13 1 2 9 7 8 5 O Tc Tc O Tc Tc Cl Cl Cl Cl -11.301 1.00 62 A 62.27 12.94 12.94 1.38 1.38 1.36 1.36 -1.08 -1.08 1 1 1 2 2 2 2 2 2 P:y D:yz D:yz P:z P:z P:z P:z D:yz D:yz -9.877 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 4.402 1.33 1.00 1.00 1.67 1.67 1.67 1.67 0.00 0.00 13 2 1 12 11 3 10 1 2 O Tc Tc Cl Cl Cl Cl Tc Tc -9.856 1.00 63 A 8.09 8.09 7.80 7.80 7.67 7.67 7.12 7.12 4.31 4.31 3.20 3.20 1.77 1.77 1.55 1.55 1.45 1.45 1.37 1.37 1.16 1.16 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x D:z2 D:z2 S S P:x P:x P:y P:y 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 -6.622 -6.622 -5.571 -5.571 -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 1.00 1.00 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 12 8 5 3 10 9 7 1 2 2 1 3 10 8 5 11 12 9 7 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.751 1.00 64 A 8.05 8.04 7.80 7.79 7.77 7.76 7.37 7.36 2.59 2.59 2.33 2.33 1.71 1.71 1.69 1.69 1.53 1.53 1.53 1.52 1.49 1.49 1.42 1.42 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 3 3 2 2 P:y P:y P:y P:y P:x P:x P:x P:x D:z2 D:z2 S S P:x P:x P:z P:z P:y P:y P:x P:x S S P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -5.571 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.047 1.047 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.67 1.67 12 11 3 10 8 5 9 7 2 1 2 1 3 10 6 4 8 5 12 11 2 1 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -9.734 1.00 65 A 9.33 9.32 7.47 7.47 6.45 6.44 6.12 6.12 6.09 6.08 5.54 5.53 1.42 1.41 1.21 1.21 1.14 1.14 1.07 1.07 1.06 1.06 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:x P:x D:xz D:xz P:y P:y -6.622 -6.622 -6.622 -6.622 -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 -6.622 -6.622 -9.437 -9.437 1.00 1.00 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 1.67 1.67 1.00 1.00 1.67 1.67 1 2 1 2 11 12 5 8 10 3 7 9 10 3 5 8 11 12 2 1 7 9 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -9.690 1.00 66 A 9.23 9.23 7.40 7.39 6.52 6.52 6.14 6.13 6.13 6.12 5.51 5.51 1.44 1.44 1.21 1.21 1.15 1.15 1.06 1.06 1.05 1.05 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x D:xz D:xz P:y P:y -6.622 -6.622 -6.622 -6.622 -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 -6.622 -6.622 -9.437 -9.437 1.00 1.00 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 1.67 1.67 1.00 1.00 1.67 1.67 2 1 2 1 12 11 3 10 5 8 7 9 3 10 5 8 12 11 2 1 7 9 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -9.516 1.00 67 A 11.68 11.67 9.36 9.36 5.71 5.71 5.71 5.71 5.36 5.36 5.36 5.35 1.43 1.43 1.17 1.16 1.16 1.16 1.04 1.04 1.04 1.04 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y P:x P:x P:x P:x D:yz D:yz P:x P:x P:x P:x P:y P:y P:y P:y -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 2 8 9 5 7 10 11 3 12 1 2 9 7 8 5 12 11 10 3 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.428 1.00 68 A 11.85 11.84 9.50 9.50 5.61 5.61 5.61 5.61 5.27 5.27 5.27 5.27 1.45 1.45 1.15 1.15 1.14 1.14 1.03 1.03 1.02 1.02 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y P:x P:x P:x P:x D:yz D:yz P:x P:x P:x P:x P:y P:y P:y P:y -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 2 1 5 7 8 9 3 10 12 11 2 1 7 9 5 8 12 11 3 10 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.864 1.00 69 A 27.61 27.60 3.80 3.80 2.92 2.92 2.79 2.79 2.71 2.71 2.60 2.60 1.93 1.93 1.55 1.55 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:z P:x P:x -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -0.616 -0.616 -9.437 -9.437 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.67 1.67 4 6 1 2 8 5 12 11 3 10 9 7 1 2 4 6 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -8.791 1.00 70 A 8.04 8.03 7.50 7.49 7.14 7.13 5.85 5.85 3.59 3.59 3.00 3.00 2.36 2.36 2.16 2.16 1.88 1.88 1.75 1.74 1.53 1.53 1.25 1.25 2 2 2 2 2 2 1 1 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:z P:z D:xz D:xz P:x P:x P:y P:y D:yz D:yz D:z2 D:z2 P:x P:x P:z P:z P:x P:x P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -6.622 -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 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 7 4 6 8 5 1 2 8 5 4 6 1 2 1 2 11 12 9 7 10 3 9 7 Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.790 1.00 71 A 8.09 8.09 7.39 7.39 7.38 7.38 4.64 4.64 4.49 4.49 3.50 3.50 3.19 3.19 2.92 2.92 1.89 1.89 1.88 1.87 1.68 1.68 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 P:y P:y D:yz D:yz P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x D:xz D:xz P:y P:y P:x P:x P:y P:y -9.437 -9.437 -6.622 -6.622 -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 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 6 4 2 1 3 10 12 11 12 11 3 10 4 6 1 2 9 7 12 11 5 8 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl -8.693 1.00 72 A 12.87 12.86 9.29 9.28 4.55 4.54 4.32 4.32 3.98 3.98 3.60 3.60 2.09 2.09 1.59 1.58 1.37 1.20 1.20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 P:x P:x P:x P:x P:x P:x P:z P:z P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 -9.437 -9.437 -9.877 -0.616 -0.616 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 1.33 0.00 0.00 7 9 5 8 6 4 5 8 12 11 3 10 6 4 7 9 13 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc -8.693 1.00 73 A 12.76 12.76 10.56 10.55 4.91 4.90 4.07 4.07 3.85 3.85 2.22 2.22 2.12 2.12 1.80 1.80 1.48 1.30 1.30 1.12 1.12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:y P:y P:y D:yz D:yz -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 -9.437 -9.437 -9.877 -0.616 -0.616 -6.622 -6.622 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 1.33 0.00 0.00 1.00 1.00 10 3 11 12 4 6 7 9 8 5 6 4 11 12 11 12 13 1 2 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc Tc Tc -8.358 1.00 74 A 26.74 26.74 6.45 3.46 3.46 3.20 3.20 3.14 3.14 2.91 2.91 1.48 1.48 1.35 1.35 2 2 1 2 2 2 2 2 2 2 2 2 2 1 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 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 -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 1.00 6 4 13 9 7 3 10 12 11 8 5 6 4 1 2 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.130 1.00 75 A 10.47 10.47 9.86 9.86 4.03 4.03 3.68 3.68 3.53 3.53 2.59 2.59 2.50 2.49 2.11 2.11 2.02 2.02 1.90 1.90 1.65 1.65 1.54 1.54 1.07 1.07 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:x P:x P:x P:x P:y P:y D:xz D:xz P:x P:x P:z P:z P:x P:x P:y P:y P:x P:x P:y P:y P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -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 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 9 8 5 9 7 8 5 1 2 11 12 5 8 6 4 11 12 10 3 10 3 9 7 3 10 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.129 1.00 76 A 9.04 9.04 5.85 5.85 5.75 5.75 5.43 5.42 4.84 4.84 4.12 4.12 2.67 2.67 2.24 2.24 2.23 2.23 2.22 2.22 1.60 1.60 1.14 1.14 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:y P:y P:x P:x D:yz D:yz P:y P:y P:y P:y P:x P:x P:y P:y P:x P:x P:x P:x -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 -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 1.00 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 12 11 12 11 10 3 3 10 3 10 2 1 7 9 5 8 8 5 4 6 9 7 12 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.700 1.00 77 A 13.05 13.05 8.51 8.20 8.20 7.82 7.82 3.49 3.49 3.43 3.43 2.70 2.70 1.58 1.58 1.09 1.09 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:x P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y -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 -9.437 -9.437 -9.437 -9.437 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 7 9 13 5 8 6 4 5 8 12 11 3 10 5 8 12 11 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.700 1.00 78 A 10.68 10.68 10.27 10.27 8.97 8.26 8.26 3.53 3.53 3.07 3.07 2.56 2.56 2.50 2.50 1.28 1.28 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x -9.437 -9.437 -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 -9.437 -9.437 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 1.67 11 12 10 3 13 4 6 9 7 8 5 12 11 3 10 8 5 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.599 1.00 79 A 10.63 10.63 8.97 8.97 8.40 8.40 8.32 8.32 8.19 8.19 1.17 1.17 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 4 6 8 5 12 11 3 10 9 7 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.513 1.00 80 A 11.97 11.97 11.68 11.68 11.55 11.55 10.82 10.82 1.17 1.17 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:x P:x -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 5 12 11 3 10 9 7 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.373 1.00 81 A 15.05 15.05 14.46 14.46 8.41 8.41 6.83 6.83 1.88 1.88 1.17 1.17 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:x 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 5 9 7 11 12 10 3 10 3 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.372 1.00 82 A 14.53 14.53 13.59 13.59 8.65 8.65 6.06 6.06 2.76 2.76 1.64 1.64 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x 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 -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 10 12 11 5 8 7 9 9 7 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.309 1.00 83 A 16.67 16.67 16.41 16.40 6.68 6.68 5.91 5.91 1.80 1.80 1.67 1.67 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 8 7 9 12 11 3 10 7 9 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.308 1.00 84 A 15.89 15.89 15.47 15.47 6.68 6.68 5.41 5.41 1.51 1.51 1.47 1.47 1.43 1.43 1.31 1.31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:z P:z 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 -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 1.67 1.67 10 3 11 12 5 8 7 9 10 3 11 12 11 12 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.049 1.00 85 A 12.77 12.77 11.46 11.46 11.25 11.25 11.16 11.16 1.28 1.28 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:x P:x -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 8 7 9 11 12 10 3 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.029 1.00 86 A 11.80 11.80 8.65 8.65 8.49 8.49 8.34 8.34 7.03 7.03 2.97 -1.15 1.08 1.08 2 2 2 2 2 2 2 2 2 2 1 2 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 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 -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 1.67 6 4 11 12 10 3 5 8 7 9 13 13 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl -6.930 1.00 87 A 10.53 10.53 10.52 10.52 9.88 9.88 9.88 9.88 2.15 2.15 2.15 2.15 1.93 1.93 1.92 1.92 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y 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 -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 1.67 1.67 9 7 8 5 10 3 11 12 9 7 8 5 11 12 10 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.868 1.00 88 A 10.56 10.56 10.55 10.55 9.90 9.90 9.84 9.84 2.15 2.15 2.15 2.15 1.95 1.95 1.90 1.90 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y 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 -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 1.67 1.67 5 8 7 9 3 10 12 11 5 8 7 9 12 11 3 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.856 1.00 89 A 22.86 22.85 9.24 9.24 6.45 6.45 6.30 6.30 2.44 2.44 2.19 2.19 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:y P:z P:z P:x P:x 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 6 8 5 4 6 9 7 9 7 4 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.855 1.00 90 A 24.46 24.45 7.87 7.87 7.45 7.45 7.03 7.03 1.79 1.79 1.20 1.20 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:x P:x P:y P:y P:x 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 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 4 12 11 3 10 4 6 3 10 12 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.718 1.00 91 A 25.41 25.41 7.08 7.08 6.80 6.80 4.59 4.59 2.41 2.41 2.08 2.08 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:y P:z P:z P:z P:z P:x 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 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 4 5 8 6 4 7 9 6 4 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.718 1.00 92 A 27.18 27.18 7.43 7.43 5.93 5.93 5.61 5.61 1.54 1.54 1.15 1.15 2 2 2 2 2 2 2 2 2 2 1 1 P:y P:y P:x P:x P:z P:z P:z P:z P:y P:y D:yz D:yz -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 4 6 6 4 11 12 10 3 10 3 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -6.263 1.00 93 A 13.72 13.71 11.01 11.01 4.62 4.62 4.62 4.62 4.35 4.35 4.35 4.35 1.68 1.68 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y P:x P:x P:x P:x D:yz D:yz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1 2 1 2 8 9 5 7 10 11 12 3 1 2 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -6.210 1.00 94 A 13.50 13.49 10.83 10.83 4.70 4.70 4.70 4.70 4.43 4.43 4.42 4.42 1.65 1.65 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y P:x P:x P:x P:x D:yz D:yz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2 1 2 1 5 7 8 9 3 12 10 11 2 1 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -5.531 1.00 95 A 23.33 23.32 7.66 7.66 6.08 6.08 5.35 5.34 1.38 1.38 1.29 1.29 1.18 1.18 1 1 2 2 2 2 1 1 2 2 2 2 1 1 D:xz D:xz P:z P:z P:z P:z D:z2 D:z2 P:x P:x P:x P:x D:x2-y2 D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1 2 8 5 9 7 1 2 4 6 9 7 1 2 Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc -5.530 1.00 96 A 26.98 26.98 6.98 6.98 6.72 6.72 1.45 1.45 1.32 1.32 1.20 1.20 1 1 2 2 2 2 2 2 1 1 1 1 D:yz D:yz P:z P:z P:z P:z P:y P:y D:xz D:xz D:xy D:xy -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -6.622 -6.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 2 1 12 11 3 10 6 4 2 1 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -3.139 0.00 97 A 25.99 25.98 23.96 5.36 5.35 -1.66 1.50 1.50 1.47 1.47 1.46 1.13 1.13 1 1 1 1 1 2 2 2 1 1 1 2 2 D:xz D:xz P:x D:z2 D:z2 P:x P:x P:x D:x2-y2 D:x2-y2 P:z P:z P:z -6.622 -6.622 -9.877 -6.622 -6.622 10.312 -9.437 -9.437 -6.622 -6.622 -9.877 -9.437 -9.437 1.00 1.00 1.33 1.00 1.00 0.00 1.67 1.67 1.00 1.00 1.33 1.67 1.67 2 1 13 2 1 13 6 4 2 1 13 5 8 Tc Tc O Tc Tc O Cl Cl Tc Tc O Cl Cl -3.138 0.00 98 A 29.53 29.53 24.94 -1.73 1.56 1.56 1.47 1.47 1.20 1.20 1 1 1 2 2 2 1 1 1 1 D:yz D:yz P:y P:y P:y P:y D:xy D:xy D:z2 D:z2 -6.622 -6.622 -9.877 10.312 -9.437 -9.437 -6.622 -6.622 -6.622 -6.622 1.00 1.00 1.33 0.00 1.67 1.67 1.00 1.00 1.00 1.00 1 2 13 13 4 6 2 1 2 1 Tc Tc O O Cl Cl Tc Tc Tc Tc -1.730 0.00 99 A 15.31 15.30 12.27 12.26 4.51 4.51 4.31 4.31 4.28 4.27 3.93 3.93 1.77 1.77 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:y P:y P:x P:x D:xz D:xz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1 2 1 2 11 12 8 5 10 3 9 7 1 2 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.673 0.00 100 A 15.19 15.18 12.18 12.17 4.53 4.53 4.33 4.33 4.33 4.32 4.00 3.99 1.76 1.76 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x D:xz D:xz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2 1 2 1 12 11 3 10 5 8 7 9 2 1 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.537 0.00 101 A 25.46 25.46 6.49 6.48 4.57 4.57 3.00 1.84 1.84 1.81 1.80 1.66 1.66 1.63 1.63 1.50 1.50 1 1 2 2 1 1 1 2 2 2 2 2 2 1 1 2 2 D:z2 D:z2 P:z P:z D:xz D:xz S P:y P:y P:x P:x P:y P:y D:yz D:yz P:x P:x -6.622 -6.622 -9.437 -9.437 -6.622 -6.622 -26.243 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 1.00 1.00 1.67 1.67 1.00 1.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1 2 6 4 1 2 13 12 11 8 5 10 3 1 2 7 9 Tc Tc Cl Cl Tc Tc O Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl 0.156 0.00 102 A 21.92 21.91 14.65 5.45 5.44 3.93 3.93 3.07 3.07 1.98 1.98 1.94 1.94 1.77 1.77 1.59 1.59 1.40 1.40 -1.11 -1.11 1 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 D:z2 D:z2 P:z S S D:xz D:xz P:z P:z P:y P:y P:x P:x P:y P:y P:x P:x D:yz D:yz D:z2 D:z2 -6.622 -6.622 -9.877 -5.571 -5.571 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 4.402 4.402 1.00 1.00 1.33 2.00 2.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 0.00 0.00 1 2 13 1 2 1 2 6 4 12 11 5 8 3 10 7 9 2 1 1 2 Tc Tc O Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc 0.589 0.00 103 A 44.56 44.56 19.48 19.48 -3.24 -3.24 -3.24 -3.24 -3.23 -3.23 -3.23 -3.23 -2.68 -2.68 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 8 5 9 7 11 12 10 3 6 4 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 1.051 0.00 104 A 41.76 41.71 24.51 24.47 -7.43 -7.43 -3.41 -3.41 -1.61 -1.61 -1.61 -1.61 -1.61 -1.61 -1.60 -1.60 -1.43 -1.35 1.34 -1.34 1.34 1.31 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 3 2 2 1 2 1 1 S S S S S S P:z P:z S S S S S S S S P:z D:z2 D:z2 D:z2 D:z2 P:z 1.047 1.047 -5.571 -5.571 5.941 5.941 -0.616 -0.616 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 10.312 4.402 -6.622 4.402 -6.622 -9.877 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 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 1 2 2 1 6 4 2 1 5 12 7 8 3 11 9 10 13 1 1 2 2 13 Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc Tc Tc O -20.722 1.00 50 A 11.33 11.33 11.31 11.31 11.26 11.26 11.26 11.26 3.84 3.84 2 2 2 2 2 2 2 2 2 2 S 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 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 8 7 9 12 11 3 10 6 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.692 1.00 51 A 11.00 11.00 10.99 10.99 10.95 10.95 10.94 10.94 5.35 5.35 2 2 2 2 2 2 2 2 2 2 S 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 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 5 9 7 11 12 10 3 6 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.360 1.00 52 A 12.27 12.27 12.27 12.27 12.27 12.27 12.16 12.16 2 2 2 2 2 2 2 2 S S S S S S S S -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 8 5 3 10 12 11 9 7 Cl Cl Cl Cl Cl Cl Cl Cl -20.339 1.00 53 A 25.08 25.08 24.78 24.78 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 5 8 7 9 Cl Cl Cl Cl -20.338 1.00 54 A 24.94 24.94 24.92 24.92 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 10 3 11 12 Cl Cl Cl Cl -20.314 1.00 55 A 12.46 12.46 12.35 12.35 12.34 12.34 12.14 12.14 2 2 2 2 2 2 2 2 S S S S S S S S -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 9 7 12 11 10 3 8 5 Cl Cl Cl Cl Cl Cl Cl Cl -20.287 1.00 56 A 25.07 25.07 24.95 24.95 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 7 8 5 Cl Cl Cl Cl -20.286 1.00 57 A 25.01 25.01 25.01 25.01 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 3 10 12 11 Cl Cl Cl Cl -20.093 1.00 58 A 43.80 43.80 1.32 1.32 1.32 1.32 1.31 1.31 1.31 1.31 2 2 2 2 2 2 2 2 2 2 S 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 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 4 12 11 3 10 7 9 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.081 1.00 59 A 45.57 45.57 2 2 S S -22.639 -22.639 2.00 2.00 4 6 Cl Cl -13.155 1.00 60 A 64.73 8.86 8.85 3.58 1.86 1.86 1.59 1.59 -1.50 -1.50 1.28 1.25 1.25 1 1 1 1 2 2 1 1 2 2 1 2 2 P:z D:z2 D:z2 P:x D:z2 D:z2 D:xz D:xz S S P:y P:z P:z -9.877 -6.622 -6.622 -9.877 4.402 4.402 -6.622 -6.622 -5.571 -5.571 -9.877 -9.437 -9.437 1.33 1.00 1.00 1.33 0.00 0.00 1.00 1.00 2.00 2.00 1.33 1.67 1.67 13 2 1 13 2 1 2 1 1 2 13 6 4 O Tc Tc O Tc Tc Tc Tc Tc Tc O Cl Cl -11.333 1.00 61 A 64.24 9.94 9.94 3.74 1.95 1.95 1.47 1.47 1.07 1.07 1 1 1 1 1 1 2 2 2 2 P:x D:xz D:xz P:z D:z2 D:z2 P:z P:z P:z P:z -9.877 -6.622 -6.622 -9.877 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 1.33 1.00 1.00 1.33 1.00 1.00 1.67 1.67 1.67 1.67 13 2 1 13 1 2 7 9 5 8 O Tc Tc O Tc Tc Cl Cl Cl Cl -11.332 1.00 62 A 66.73 11.21 11.21 1.28 1.28 1.25 1.25 -1.04 -1.04 1.02 1 1 1 2 2 2 2 2 2 1 P:y D:yz D:yz P:z P:z P:z P:z D:yz D:yz P:z -9.877 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 4.402 -9.877 1.33 1.00 1.00 1.67 1.67 1.67 1.67 0.00 0.00 1.33 13 1 2 11 12 10 3 1 2 13 O Tc Tc Cl Cl Cl Cl Tc Tc O -9.736 1.00 63 A 8.34 8.34 8.03 8.02 8.00 7.99 7.46 7.46 3.31 3.31 2.86 2.86 1.80 1.80 1.58 1.58 1.54 1.54 1.44 1.44 1.09 1.09 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x D:z2 D:z2 S S P:x P:x P:y P:y 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 -6.622 -6.622 -5.571 -5.571 -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 1.00 1.00 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 12 5 8 3 10 9 7 2 1 2 1 3 10 8 5 11 12 7 9 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.653 1.00 64 A 8.22 8.21 8.01 8.01 7.90 7.90 7.56 7.56 2.36 2.36 2.17 2.17 1.91 1.91 1.73 1.73 1.58 1.58 1.55 1.55 1.46 1.46 1.34 1.34 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 P:y P:y P:y P:y P:x P:x P:x P:x D:z2 D:z2 S S P:z P:z P:x P:x P:x P:x P:y P:y P:y P:y S S -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -5.571 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.047 1.047 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 11 12 10 3 5 8 7 9 1 2 1 2 4 6 10 3 11 12 5 8 7 9 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -9.621 1.00 65 A 8.69 8.69 6.97 6.97 6.73 6.73 6.38 6.38 6.35 6.35 5.77 5.77 1.48 1.48 1.26 1.26 1.20 1.20 1.10 1.10 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:x P:x P:y P:y -6.622 -6.622 -6.622 -6.622 -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 -9.437 -9.437 1.00 1.00 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 1.67 1.67 1.67 1.67 2 1 2 1 12 11 5 8 3 10 7 9 3 10 5 8 12 11 7 9 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.575 1.00 66 A 8.63 8.63 6.92 6.91 6.78 6.78 6.39 6.39 6.38 6.38 5.75 5.75 1.50 1.50 1.27 1.27 1.19 1.19 1.10 1.10 1.01 1.01 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:x P:x P:y P:y P:z P:z -6.622 -6.622 -6.622 -6.622 -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 -9.437 -9.437 -9.437 -9.437 1.00 1.00 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 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 2 11 12 8 5 10 3 9 7 10 3 8 5 11 12 9 7 9 7 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.833 1.00 67 A 27.51 27.51 3.79 3.79 2.88 2.88 2.87 2.87 2.87 2.87 2.86 2.86 1.90 1.90 1.53 1.53 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:z P:x P:x -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -0.616 -0.616 -9.437 -9.437 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.67 1.67 6 4 2 1 7 9 10 3 12 11 5 8 2 1 4 6 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -8.793 1.00 68 A 8.36 8.36 8.35 8.35 7.87 7.87 7.79 7.79 4.59 4.59 3.67 3.67 1.72 1.72 1.70 1.70 1.54 1.54 1.51 1.51 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x D:x2-y2 D:x2-y2 D:xy D:xy P:x P:x P:x P:x P:y P:y P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -6.622 -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 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 9 5 8 3 10 12 11 2 1 2 1 7 9 5 8 12 11 10 3 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.705 1.00 69 A 9.21 9.20 7.68 7.67 6.93 6.92 4.63 4.62 4.42 4.41 3.17 3.17 2.03 2.03 1.84 1.84 1.64 1.64 1.62 1.62 1.44 1.44 1.32 1.32 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 1 1 2 2 2 2 2 2 P:x P:x P:x P:x P:z P:z P:x P:x D:xz D:xz P:y P:y P:x P:x D:yz D:yz D:z2 D:z2 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 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -6.622 -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 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 7 9 6 4 5 8 5 8 2 1 6 4 12 11 1 2 2 1 3 10 7 9 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl -8.704 1.00 70 A 8.64 8.63 8.29 8.28 5.76 5.76 5.58 5.57 4.11 4.11 3.38 3.37 3.06 3.06 2.26 2.26 2.09 2.08 1.99 1.99 1.81 1.81 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y D:yz D:yz P:z P:z P:x P:x P:z P:z D:xz D:xz P:x P:x P:y P:y P:y P:y -9.437 -9.437 -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 -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 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 10 3 4 6 11 12 1 2 11 12 6 4 10 3 2 1 11 12 7 9 5 8 Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl -8.684 1.00 71 A 8.35 8.35 8.30 8.30 7.92 7.92 7.69 7.69 4.61 4.61 3.69 3.69 1.77 1.77 1.64 1.64 1.58 1.58 1.46 1.46 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x D:x2-y2 D:x2-y2 D:xy D:xy P:x P:x P:x P:x P:y P:y P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -6.622 -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 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 7 8 5 10 3 11 12 1 2 1 2 9 7 8 5 12 11 10 3 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.664 1.00 72 A 13.11 13.09 9.30 9.30 5.00 4.99 4.81 4.80 3.39 3.39 2.93 2.92 2.14 2.14 1.86 1.86 1.16 1.10 1.10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 P:x P:x P:x P:x P:x P:x P:z P:z P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x 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 -9.437 -9.437 -9.877 -0.616 -0.616 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 1.33 0.00 0.00 9 7 8 5 4 6 8 5 11 12 10 3 4 6 9 7 13 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc -8.663 1.00 73 A 13.07 13.07 10.54 10.54 5.39 5.38 3.32 3.32 3.27 3.27 2.46 2.46 2.28 2.28 2.03 2.03 1.25 1.19 1.19 1.17 1.17 1.10 1.10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:y P:y P:y D:yz D:yz 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 -9.437 -9.437 -9.437 -9.437 -9.877 -0.616 -0.616 -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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 0.00 1.00 1.00 1.67 1.67 3 10 12 11 6 4 9 7 5 8 12 11 4 6 12 11 13 2 1 2 1 3 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc Tc Tc Cl Cl -8.364 1.00 74 A 27.22 27.22 6.07 3.42 3.42 3.09 3.09 3.01 3.01 2.72 2.72 1.50 1.50 1.43 1.42 2 2 1 2 2 2 2 2 2 2 2 2 2 1 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 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 -6.622 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1 1 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:y P:y P:x P:x D:yz D:yz P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x -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 -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 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 12 3 10 12 11 10 3 10 3 1 2 6 4 9 7 8 5 8 5 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.709 1.00 77 A 14.62 14.62 8.05 8.05 7.99 7.45 7.45 5.60 5.60 1.90 1.90 1.74 1.74 1.53 1.53 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x -9.437 -9.437 -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 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 9 7 8 5 13 4 6 8 5 12 11 8 5 3 10 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.708 1.00 78 A 11.23 11.23 10.94 10.94 8.44 7.90 7.90 4.42 4.42 2.79 2.79 1.96 1.96 1.73 1.73 1.35 1.35 1.04 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:z P:z P:y P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:y P:y P:x -9.437 -9.437 -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 -9.437 -9.437 -9.877 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 1.67 1.33 3 10 12 11 13 6 4 12 11 3 10 9 7 8 5 3 10 13 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -7.586 1.00 79 A 11.01 11.01 8.96 8.96 8.32 8.31 8.21 8.21 8.01 8.01 1.10 1.10 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 6 4 5 8 11 12 10 3 7 9 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.501 1.00 80 A 11.97 11.97 11.68 11.68 11.55 11.55 10.82 10.82 1.17 1.17 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:x P:x -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 8 11 12 10 3 7 9 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.267 1.00 81 A 16.52 16.52 16.34 16.34 5.98 5.98 5.23 5.23 2.33 2.33 2.23 2.23 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 5 9 7 11 12 10 3 9 7 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.267 1.00 82 A 15.66 15.66 15.39 15.39 5.96 5.96 4.73 4.73 2.00 2.00 1.95 1.95 1.45 1.45 1.36 1.36 1.11 1.11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y 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 -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 1.67 1.67 1.67 1.67 10 3 11 12 5 8 7 9 10 3 11 12 11 12 7 9 10 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.191 1.00 83 A 17.40 17.40 17.25 17.25 5.24 5.24 4.73 4.73 2.42 2.42 2.34 2.34 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 8 7 9 12 11 3 10 7 9 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.191 1.00 84 A 16.49 16.49 16.27 16.27 5.19 5.19 4.35 4.35 2.09 2.09 2.04 2.04 1.47 1.47 1.19 1.19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y 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 -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 1.67 1.67 3 10 12 11 5 8 7 9 3 10 12 11 12 11 3 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.036 1.00 85 A 13.99 13.99 12.50 12.50 10.08 10.08 9.99 9.99 1.42 1.42 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:x P:x -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 5 9 7 12 11 3 10 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.030 1.00 86 A 11.29 11.29 9.96 9.96 9.78 9.78 7.28 7.28 6.09 6.09 2.67 -1.11 2 2 2 2 2 2 2 2 2 2 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 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 10.312 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 4 6 12 11 3 10 8 5 9 7 13 13 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -6.858 1.00 87 A 22.73 22.73 9.27 9.27 6.50 6.50 6.50 6.49 2.29 2.29 2.18 2.18 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:y P:z P:z P:x P:x 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 4 5 8 6 4 7 9 7 9 6 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.857 1.00 88 A 24.33 24.33 8.05 8.05 7.62 7.62 7.07 7.07 1.62 1.62 1.07 1.07 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:x P:x P:y P:y P:x 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 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 6 11 12 10 3 6 4 10 3 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.785 1.00 89 A 10.53 10.53 10.53 10.53 9.90 9.90 9.88 9.88 2.15 2.15 2.15 2.15 1.93 1.93 1.92 1.92 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y 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 -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 1.67 1.67 9 7 8 5 10 3 11 12 9 7 8 5 11 12 10 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.722 1.00 90 A 10.56 10.56 10.55 10.55 9.93 9.93 9.92 9.92 2.16 2.16 2.15 2.15 1.94 1.94 1.93 1.93 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y 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 -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 1.67 1.67 7 9 5 8 3 10 12 11 7 9 5 8 3 10 12 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.708 1.00 91 A 24.24 24.24 8.22 8.22 6.34 6.34 5.52 5.52 2.29 2.29 2.21 2.21 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:y P:z P:z P:z P:z P:x 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 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 6 8 5 4 6 9 7 4 6 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.708 1.00 92 A 25.92 25.91 6.97 6.97 6.94 6.94 6.63 6.63 1.61 1.61 1.04 1.04 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:x P:x P:z P:z P:y P:y P:x 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 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 4 12 11 6 4 3 10 3 10 12 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.194 1.00 93 A 26.30 26.29 5.97 5.97 5.75 5.75 4.73 4.72 1.52 1.52 1.40 1.40 1.02 1.02 1 1 2 2 1 1 2 2 2 2 1 1 2 2 D:xz D:xz P:z P:z D:z2 D:z2 P:z P:z P:x P:x D:x2-y2 D:x2-y2 P:x P:x -6.622 -6.622 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 1.00 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 2 1 5 8 2 1 7 9 6 4 2 1 7 9 Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl -5.193 1.00 94 A 30.19 30.18 5.43 5.43 5.23 5.23 1.59 1.59 1.41 1.41 1.03 1.03 1 1 2 2 2 2 2 2 1 1 1 1 D:yz D:yz P:z P:z P:z P:z P:y P:y D:xy D:xy D:xz D:xz -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -6.622 -6.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1 2 11 12 10 3 4 6 1 2 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -3.098 0.00 95 A 21.13 21.11 16.97 16.96 2.57 2.57 2.02 2.02 2.02 2.02 1.90 1.90 1.90 1.89 1 1 1 1 1 1 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:xy D:xy D:yz D:yz P:y P:y P:y P:y P:x P:x P:x P:x -6.622 -6.622 -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 2 1 2 1 7 5 9 8 3 12 11 10 Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -3.046 0.00 96 A 21.21 21.19 16.94 16.93 2.68 2.68 2.03 2.03 2.02 2.02 1.91 1.91 1.90 1.90 1 1 1 1 1 1 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:xy D:xy D:yz D:yz P:y P:y P:y P:y P:x P:x P:x P:x -6.622 -6.622 -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 2 1 2 8 5 9 7 10 3 11 12 Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -2.860 0.00 97 A 27.63 27.62 20.73 5.67 5.67 -1.65 1.52 1.52 1.41 1.41 1.26 1.15 1.15 1 1 1 1 1 2 1 1 2 2 1 2 2 D:xz D:xz P:x D:z2 D:z2 P:x D:x2-y2 D:x2-y2 P:x P:x P:z P:z P:z -6.622 -6.622 -9.877 -6.622 -6.622 10.312 -6.622 -6.622 -9.437 -9.437 -9.877 -9.437 -9.437 1.00 1.00 1.33 1.00 1.00 0.00 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1 2 13 1 2 13 1 2 4 6 13 8 5 Tc Tc O Tc Tc O Tc Tc Cl Cl O Cl Cl -2.859 0.00 98 A 31.28 31.27 21.57 -1.72 1.62 1.62 1.47 1.47 1.28 1.28 -1.02 -1.02 1 1 1 2 1 1 2 2 1 1 2 2 D:yz D:yz P:y P:y D:xy D:xy P:y P:y D:z2 D:z2 D:yz D:yz -6.622 -6.622 -9.877 10.312 -6.622 -6.622 -9.437 -9.437 -6.622 -6.622 4.402 4.402 1.00 1.00 1.33 0.00 1.00 1.00 1.67 1.67 1.00 1.00 0.00 0.00 2 1 13 13 2 1 6 4 2 1 2 1 Tc Tc O O Tc Tc Cl Cl Tc Tc Tc Tc -1.504 0.00 99 A 16.09 16.08 12.89 12.89 4.25 4.25 4.06 4.06 4.02 4.02 3.70 3.69 1.86 1.86 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:y P:y P:x P:x D:xz D:xz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2 1 2 1 12 11 5 8 3 10 7 9 2 1 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.446 0.00 100 A 16.02 16.01 12.84 12.83 4.28 4.27 4.08 4.08 4.08 4.08 3.77 3.77 1.86 1.86 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x D:xz D:xz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1 2 1 2 11 12 10 3 8 5 9 7 1 2 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.140 0.00 101 A 26.70 26.70 5.97 5.97 4.80 4.79 2.91 1.71 1.71 1.61 1.61 1.58 1.58 1.43 1.43 1.28 1.28 1 1 2 2 1 1 1 1 1 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z D:xz D:xz S D:yz D:yz P:y P:y P:x P:x P:y P:y P:x P:x -6.622 -6.622 -9.437 -9.437 -6.622 -6.622 -26.243 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.00 1.00 2.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 6 4 2 1 13 2 1 12 11 8 5 10 3 7 9 Tc Tc Cl Cl Tc Tc O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl 0.506 0.00 102 A 22.03 22.02 13.05 7.71 7.71 3.95 3.95 2.94 2.94 1.68 1.68 1.64 1.64 1.52 1.52 1.41 1.41 1.37 1.37 -1.19 -1.19 -1.19 -1.19 -1.19 -1.19 -1.19 -1.19 1 1 1 2 2 1 1 2 2 2 2 2 2 2 2 1 1 2 2 3 3 3 3 3 3 3 3 D:z2 D:z2 P:z S S D:xz D:xz P:z P:z P:y P:y P:x P:x P:y P:y D:yz D:yz P:x P:x S S S S S S S S -6.622 -6.622 -9.877 -5.571 -5.571 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 1.00 1.00 1.33 2.00 2.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 13 1 2 1 2 4 6 11 12 5 8 10 3 2 1 7 9 8 5 11 10 9 12 3 7 Tc Tc O Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0.598 0.00 103 A 44.74 44.73 19.17 19.17 -3.20 -3.20 -3.20 -3.20 -3.20 -3.20 -3.20 -3.20 -2.72 -2.72 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 8 5 9 7 11 12 10 3 6 4 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 1.066 0.00 104 A 41.18 41.14 22.18 22.14 -7.82 -7.81 -3.27 -3.27 2.54 2.54 2.10 -1.59 -1.58 -1.46 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 1.11 1.11 3 3 2 2 3 3 2 2 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S P:z P:z D:z2 D:z2 P:z D:z2 D:z2 P:z S S S S S S S S P:z P:z 1.047 1.047 -5.571 -5.571 5.941 5.941 -0.616 -0.616 -6.622 -6.622 -9.877 4.402 4.402 10.312 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 6.489 6.489 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 2 1 6 4 2 1 1 2 13 1 2 13 5 12 7 8 3 11 9 10 4 6 Tc Tc Tc Tc Cl Cl Tc Tc Tc Tc O Tc Tc O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl