AMS 2021.101 r94406 2021-05-14 2025-08-01T12:32:06.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx QZ QZ 161.979656 AuxInfo=1/0/N:2;3;4;5;1/rA:5nTcO1O1O1O1/rB:s1;s1;s1;s1;/rC:-.2569,13.3944,8.6282;-.3116,13.4859,6.8444;-1.8072,13.1589,9.4881;.7012,11.9086,8.885;.4158,14.9273,9.2011;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 382.89564572 590.54263517 Water Technetium QZ Oxygen QZ DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task SinglePoint System Atoms Tc -0.2569064451400646 13.39434586743681 8.628148949806077 adf.R=1.967 O -0.3116072533899064 13.48580571408918 6.844345382963264 adf.R=1.72 O -1.807223476166021 13.15884359032203 9.488098673922774 adf.R=1.72 O 0.7011465661751471 11.90849041226623 8.884931507803703 adf.R=1.72 O 0.4158182282748347 14.92720532991496 9.201096989474001 adf.R=1.72 End Charge -2 BondOrders 1 2 1.0 1 3 1.0 1 4 1.0 1 5 1.0 End End Engine ADF Basis Type QZ4P Core Small End SpinPolarization 1 XC GGA PBE End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Excellent EndEngine NOSYM -2 1 161.979656 AuxInfo=1/0/N:2;3;4;5;1/rA:5nTcO1O1O1O1/rB:s1;s1;s1;s1;/rC:-.2569,13.3944,8.6282;-.3116,13.4859,6.8444;-1.8072,13.1589,9.4881;.7012,11.9086,8.885;.4158,14.9273,9.2011;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4 74.24864000 2.37214800 89.15152788 1 2 3 4 5 Tc O O O O 2.879927 -1.217508 -1.225078 -1.217042 -1.220299 2.167418 -1.035302 -1.056664 -1.034408 -1.041044 2.257031 -1.074234 -1.085831 -1.049798 -1.047168 1 2 3 4 5 Tc O O O O 0.580039 0.108286 0.105097 0.103766 0.102811 0.488154 0.130616 0.129227 0.125409 0.126594 1.013141 0.001737 0.007296 -0.008572 -0.013603 -25.658145 38.998768 -5.847773 -43.740566 -9.374409 0.000000 -45.622116 1 2 3 4 5 Tc O O O O 2.71579579 -1.18243964 -1.18009128 -1.17998658 -1.17327829 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -1.67658106 -45.622116 -2 0.00000002049171 0.00000040413980 0.00000016824227 1 2 3 4 5 Tc O O O O 2.7158 -1.1824 -1.1801 -1.1800 -1.1733 0.8006 0.0533 0.0502 0.0486 0.0473 A B A B A B A B A B 3.9653 3.8340 2.0279 2.0397 2.0239 2.0364 2.0270 2.0392 2.0236 2.0363 8.8727 8.8775 2.5649 2.4977 2.5664 2.5014 2.5621 2.4994 2.5608 2.4985 7.6080 6.9372 0.0209 0.0220 0.0207 0.0220 0.0209 0.0219 0.0215 0.0229 0.0964 0.0930 0.0042 0.0051 0.0042 0.0051 0.0042 0.0051 0.0044 0.0053 -21.179 1.00 23 A 44.78 22.55 18.14 15.74 -10.20 1.51 1.41 1.40 1.33 2 2 2 2 5 3 3 3 3 S S S S S S S S S -23.958 -23.958 -23.958 -23.958 -5.041 0.432 0.432 0.432 0.432 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 5 4 3 2 1 5 4 2 3 O O O O Tc O O O O -20.922 1.00 24 A 32.95 31.66 24.01 7.24 2.71 2.38 1.23 2 2 2 2 2 2 2 S S S S D:z2 D:x2-y2 D:xz -23.958 -23.958 -23.958 -23.958 -6.667 -6.667 -6.667 2.00 2.00 2.00 2.00 1.00 1.00 1.00 3 2 5 4 1 1 1 O O O O Tc Tc Tc -20.750 1.00 25 A 63.14 27.39 4.92 3.41 2.43 -2.27 1.26 2 2 2 2 2 4 3 S S S D:xy S P:y P:y -23.958 -23.958 -23.958 -6.667 -23.958 -1.381 -45.314 2.00 2.00 2.00 1.00 2.00 0.00 2.00 4 5 2 1 3 1 1 O O O Tc O Tc Tc -20.704 1.00 26 A 46.17 44.68 5.56 2.20 1.83 -1.76 1.18 2 2 2 2 2 4 2 S S S D:z2 S P:z D:xz -23.958 -23.958 -23.958 -6.667 -23.958 -1.381 -6.667 2.00 2.00 2.00 1.00 2.00 0.00 1.00 2 3 4 1 5 1 1 O O O Tc O Tc Tc -8.860 1.00 27 A 14.76 12.61 11.71 10.05 9.24 8.89 6.41 4.89 3.26 2.88 2.18 1.56 1.52 1.46 1.14 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 D:x2-y2 P:x D:z2 P:x P:x P:z P:y D:xz P:z P:x D:yz P:y S P:z S -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 -9.027 -9.027 -6.667 -9.027 -23.958 -9.027 -23.958 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 2.00 1.33 2.00 1 3 1 4 5 2 5 1 5 2 1 4 5 4 3 Tc O Tc O O O O Tc O O Tc O O O O -8.673 1.00 28 A 25.27 14.04 12.68 11.60 11.05 7.28 5.19 4.41 2.39 1.79 2 1 2 1 1 1 1 2 1 1 D:yz P:z D:xy P:y P:y P:z P:x D:z2 P:z P:z -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 -9.027 -9.027 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1 5 1 3 2 4 5 1 3 2 Tc O Tc O O O O Tc O O -8.580 1.00 29 A 21.43 20.66 20.41 6.05 5.62 5.08 4.95 3.66 2.03 1.67 1.50 1.03 2 1 1 2 1 2 1 1 2 4 2 2 D:xy P:y P:y D:yz P:y D:z2 P:y P:z D:xz P:y S S -6.667 -9.027 -9.027 -6.667 -9.027 -6.667 -9.027 -9.027 -6.667 -1.381 -23.958 -23.958 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.00 0.00 2.00 2.00 1 4 5 1 3 1 2 2 1 1 4 5 Tc O O Tc O Tc O O Tc Tc O O -8.504 1.00 30 A 14.22 12.04 11.86 9.20 9.13 7.41 6.86 5.22 4.06 2.84 2.77 2.70 2.33 1.58 1.23 1.20 1 2 1 1 2 2 1 2 1 1 1 1 2 1 4 2 P:z D:z2 P:z P:z D:xz D:yz P:x D:x2-y2 P:x P:x P:y P:y D:xy P:z P:z S -9.027 -6.667 -9.027 -9.027 -6.667 -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 -9.027 -1.381 -23.958 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 0.00 2.00 2 1 3 4 1 1 3 1 2 4 2 5 1 5 1 3 O Tc O O Tc Tc O Tc O O O O Tc O Tc O -8.364 1.00 31 A 23.60 18.03 12.67 8.64 7.94 7.79 6.89 3.96 2.55 1.95 1.56 1.45 2 2 1 1 1 1 1 1 1 1 1 2 D:xz D:x2-y2 P:x P:x P:x P:x P:z P:z P:y P:z P:z D:z2 -6.667 -6.667 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -6.667 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1 1 2 5 3 4 3 5 4 4 2 1 Tc Tc O O O O O O O O O Tc -7.025 1.00 32 A 22.99 20.74 19.02 13.44 8.16 3.62 1.34 1.14 1.12 1 1 1 1 1 1 1 7 1 P:z P:y P:y P:x P:z P:x P:z S P:x -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 5.218 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 2 4 5 3 3 4 5 1 5 O O O O O O O Tc O -6.232 1.00 33 A 20.57 18.44 15.04 12.22 9.02 5.45 5.14 4.26 3.66 1.96 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:y P:y P:z P:z P:y P:x -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 4 3 2 3 5 5 2 2 4 O O O O O O O O O O -6.225 1.00 34 A 25.40 17.75 17.20 17.00 7.84 6.50 2.56 -1.11 1 1 1 1 1 1 1 4 P:x P:z P:z P:z P:x P:x P:x P:z -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 3 5 2 4 2 5 4 1 O O O O O O O Tc -6.203 1.00 35 A 23.50 15.76 15.54 12.04 10.18 5.61 4.58 3.40 3.01 -1.03 1.03 1 1 1 1 1 1 1 1 1 4 1 P:x P:y P:y P:y P:z P:x P:z P:z P:x P:y P:z -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 4 2 5 3 3 2 4 5 5 1 2 O O O O O O O O O Tc O -5.547 1.00 36 A 19.55 14.98 14.16 10.86 9.73 8.08 7.31 5.20 4.63 4.52 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:y P:z P:y P:x P:x P:y -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 2 5 2 3 3 4 3 5 5 O O O O O O O O O O -5.528 1.00 37 A 21.74 19.50 17.74 15.03 7.29 7.20 3.85 3.41 2.44 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:z P:z P:x P:x P:y -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 2 3 3 5 4 4 3 4 O O O O O O O O O -5.366 1.00 38 A 33.79 29.40 14.93 10.06 4.83 3.61 1.17 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:x P:x -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 2 3 5 2 4 3 O O O O O O O -2.083 1.00 39 A 28.02 20.63 11.81 7.84 7.23 6.07 5.87 3.71 3.08 2.55 2.16 1.91 1.20 2 2 1 1 1 5 1 1 1 1 1 1 3 D:xz D:x2-y2 P:x P:z P:x S P:x P:x P:y P:z P:z P:y D:xz -6.667 -6.667 -9.027 -9.027 -9.027 -5.041 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 2.409 1.00 1.00 1.33 1.33 1.33 2.00 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1 1 2 3 5 1 4 3 4 4 5 5 1 Tc Tc O O O Tc O O O O O O Tc -1.744 0.00 40 A 37.46 11.04 10.01 9.31 8.04 7.71 4.64 2.32 2.23 1.66 1.29 1.10 2 1 1 1 2 1 3 1 1 2 2 3 D:yz P:y P:y P:z D:xy P:z D:yz P:x P:x D:x2-y2 D:xz D:xy -6.667 -9.027 -9.027 -9.027 -6.667 -9.027 2.409 -9.027 -9.027 -6.667 -6.667 2.409 1.00 1.33 1.33 1.33 1.00 1.33 0.00 1.33 1.33 1.00 1.00 0.00 1 2 3 4 1 5 1 4 5 1 1 1 Tc O O O Tc O Tc O O Tc Tc Tc -0.431 0.00 41 A 75.72 66.62 -19.35 -18.99 -14.19 -13.52 3.72 2.53 2.49 1.94 1.52 1.52 1.41 1.30 1.23 1.19 1.06 1.02 5 6 3 3 3 3 2 4 4 2 7 4 4 2 1 1 2 2 S S S S S S D:xy S S D:z2 S S S D:x2-y2 P:z P:z S S -5.041 0.330 0.432 0.432 0.432 0.432 -6.667 12.830 12.830 -6.667 5.218 12.830 12.830 -6.667 -9.027 -9.027 -23.958 -23.958 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.33 1.33 2.00 2.00 1 1 2 4 3 5 1 2 4 1 1 3 5 1 2 3 2 4 Tc Tc O O O O Tc O O Tc Tc O O Tc O O O O -0.315 0.00 42 A 20.60 13.97 8.59 8.21 7.83 6.64 5.65 4.63 4.23 4.19 -3.72 3.63 3.46 -3.34 2.65 1.60 1.53 1.51 1.19 1.18 2 2 6 1 2 1 5 1 1 1 3 1 2 3 2 1 1 1 2 2 D:xy D:z2 S P:z D:xz P:z S P:x P:y P:y S P:z D:x2-y2 S D:yz P:z P:x P:x P:x S -6.667 -6.667 0.330 -9.027 -6.667 -9.027 -5.041 -9.027 -9.027 -9.027 0.432 -9.027 -6.667 0.432 -6.667 -9.027 -9.027 -9.027 5.456 -23.958 1.00 1.00 0.00 1.33 1.00 1.33 2.00 1.33 1.33 1.33 0.00 1.33 1.00 0.00 1.00 1.33 1.33 1.33 0.00 2.00 1 1 1 2 1 3 1 3 5 4 3 5 1 5 1 4 4 2 3 3 Tc Tc Tc O Tc O Tc O O O O O Tc O Tc O O O O O -0.185 0.00 43 A 20.70 14.75 11.75 11.57 7.42 6.29 5.89 5.45 4.01 3.33 3.21 -2.59 1.64 1.05 2 2 1 1 2 2 2 1 1 1 1 3 1 2 D:xy D:z2 P:y P:y D:yz D:xz D:x2-y2 P:z P:y P:y P:z S P:x S -6.667 -6.667 -9.027 -9.027 -6.667 -6.667 -6.667 -9.027 -9.027 -9.027 -9.027 0.432 -9.027 -23.958 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.00 1.33 2.00 1 1 4 5 1 1 1 2 3 2 3 5 3 5 Tc Tc O O Tc Tc Tc O O O O O O O 0.428 0.00 44 A 22.45 20.66 10.14 9.03 7.09 6.81 6.16 3.06 2.68 2.53 2.49 -2.37 1.67 1.57 -1.47 1.40 -1.40 1.39 1.26 1.22 1.06 -1.04 1.03 1.03 2 2 1 2 1 1 1 1 1 1 2 3 2 3 4 2 4 5 1 1 2 3 2 3 D:z2 D:x2-y2 P:x D:xz P:x P:z P:x P:x P:y P:z D:yz S P:y D:z2 D:x2-y2 S D:z2 P:x P:z P:y S S P:z D:x2-y2 -6.667 -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -6.667 0.432 5.456 2.409 14.085 -23.958 14.085 4.716 -9.027 -9.027 -23.958 0.432 5.456 2.409 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 1.33 1.33 2.00 0.00 0.00 0.00 1 1 3 1 4 2 5 2 5 5 1 5 5 1 1 5 1 1 4 4 3 3 2 1 Tc Tc O Tc O O O O O O Tc O O Tc Tc O Tc Tc O O O O O Tc 1.169 0.00 45 A 143.59 101.89 -67.34 -65.44 -16.99 -16.77 10.87 -8.95 8.63 6.31 6.01 5.76 4.79 -3.84 -3.48 -3.17 -2.45 -2.21 2.21 2.03 1.98 -1.96 1.43 -1.27 -1.18 1.05 -1.03 -1.02 4 4 3 3 3 3 4 3 5 5 2 2 2 2 2 3 4 4 2 2 2 2 2 3 2 2 3 2 P:x P:z S S S S P:y D:z2 P:x P:z P:x P:z P:x P:z P:y D:x2-y2 S S P:x S S D:z2 P:z D:xy P:y P:z D:xz D:x2-y2 -1.381 -1.381 0.432 0.432 0.432 0.432 -1.381 2.409 4.716 4.716 5.456 5.456 5.456 5.456 5.456 2.409 12.830 12.830 5.456 -23.958 -23.958 -6.667 5.456 2.409 5.456 5.456 2.409 -6.667 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 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1 1 4 2 5 3 1 1 1 1 4 2 3 3 5 1 4 2 5 4 2 1 5 1 4 4 1 1 Tc Tc O O O O Tc Tc Tc Tc O O O O O Tc O O O O O Tc O Tc O O Tc Tc 1.217 0.00 46 A 90.91 89.35 -74.49 51.86 -46.13 -22.07 5.62 5.25 -4.72 4.66 4.59 -4.35 -3.48 3.35 3.21 -3.19 -2.85 -2.63 2.63 2.39 2.18 1.59 -1.56 -1.49 1.17 -1.14 1.11 4 4 3 4 3 3 5 5 3 2 2 2 3 5 2 2 3 4 2 2 2 2 2 4 2 2 1 P:y P:x S P:z S S P:y P:x S P:y P:x P:z D:x2-y2 P:z P:z P:x D:xz S P:x P:z S P:y P:x S S D:x2-y2 P:x -1.381 -1.381 0.432 -1.381 0.432 0.432 4.716 4.716 0.432 5.456 5.456 5.456 2.409 4.716 5.456 5.456 2.409 12.830 5.456 5.456 -23.958 5.456 5.456 12.830 -23.958 -6.667 -9.027 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 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 2.00 1.00 1.33 1 1 3 1 5 2 1 1 4 5 3 5 1 1 2 4 1 3 5 3 3 4 2 5 5 1 4 Tc Tc O Tc O O Tc Tc O O O O Tc Tc O O Tc O O O O O O O O Tc O 1.225 0.00 47 A 129.40 78.73 -54.32 -43.22 -28.11 16.05 -14.18 7.82 6.13 6.09 -4.80 4.71 4.46 -3.84 -3.63 -2.93 -2.83 -2.32 2.07 1.74 1.50 -1.36 1.31 -1.16 -1.07 -1.06 1.06 1.05 4 4 3 3 3 4 3 5 2 2 3 5 2 2 2 2 2 4 2 2 2 3 2 2 3 4 1 2 P:y P:z S S S P:x S P:y P:y P:y D:xy P:z P:z P:x P:z P:y P:y S P:z S S D:z2 P:z D:xy D:yz S P:y P:x -1.381 -1.381 0.432 0.432 0.432 -1.381 0.432 4.716 5.456 5.456 2.409 4.716 5.456 5.456 5.456 5.456 5.456 12.830 5.456 -23.958 -23.958 2.409 5.456 -6.667 2.409 12.830 -9.027 5.456 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 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 1 1 5 4 2 1 3 1 5 4 1 1 2 5 4 2 3 5 5 5 4 1 3 1 1 4 3 4 Tc Tc O O O Tc O Tc O O Tc Tc O O O O O O O O O Tc O Tc Tc O O O 1 4 5 .3 7 3 S 0.432 0.00 5 O 2.473 0.00 49 A 149.94 -64.50 64.50 48.33 -42.03 -39.81 -34.76 28.19 -25.81 23.29 -19.76 -16.84 -16.80 12.42 -10.42 10.25 -9.95 -8.72 7.15 6.70 6.48 6.36 6.25 5.64 -5.20 4.84 4.22 3.85 -3.82 -3.45 -3.02 -2.95 2.82 2.77 2.69 2.60 -2.50 2.23 -1.94 1.90 1.65 1.59 1.56 -1.34 1.28 1.22 -1.14 -1.12 1.12 1.09 3 3 3 3 4 3 3 4 2 3 2 2 5 4 3 4 2 2 1 4 6 4 4 2 4 2 1 1 2 2 3 5 1 1 5 4 7 2 2 2 3 4 2 5 1 1 5 2 3 1 S D:x2-y2 S S P:x D:z2 D:xz S P:y S P:x P:y S S D:xy D:x2-y2 P:z P:z P:x D:z2 S S D:xz D:x2-y2 P:z D:z2 P:y P:z P:x S D:yz S P:x P:y P:x S S D:xz P:z P:x P:y D:xy P:x S F:z3 P:x S S P:y P:z 0.432 2.409 0.432 0.432 -1.381 2.409 2.409 12.830 5.456 0.432 5.456 5.456 -5.041 12.830 2.409 14.085 5.456 5.456 -9.027 14.085 0.330 12.830 14.085 -6.667 -1.381 -6.667 -9.027 -9.027 5.456 -23.958 2.409 68.278 -9.027 -9.027 4.716 12.830 5.218 -6.667 5.456 5.456 45.155 14.085 5.456 68.278 6.652 -9.027 68.278 -23.958 45.155 -9.027 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 1.33 0.00 2.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 2.00 0.00 1.33 3 1 2 4 1 1 1 3 4 5 3 5 1 2 1 1 2 3 3 1 1 4 1 1 1 1 4 2 4 3 1 3 4 5 1 5 1 1 5 2 4 1 5 2 1 5 4 2 5 3 O Tc O O Tc Tc Tc O O O O O Tc O Tc Tc O O O Tc Tc O Tc Tc Tc Tc O O O O Tc O O O Tc O Tc Tc O O O Tc O O Tc O O O O O 2.520 0.00 50 A 185.69 -88.05 67.87 -40.85 -34.76 32.63 -28.46 -21.60 13.75 -10.77 10.33 9.79 4.78 -4.62 -3.94 3.91 -3.37 3.28 -3.26 2.31 2.28 -2.09 2.07 1.92 1.78 1.71 1.61 1.56 -1.50 -1.27 -1.11 1.04 -1.01 3 3 3 2 4 4 2 3 4 3 4 1 2 2 5 1 5 4 4 6 5 2 3 2 4 3 2 1 2 5 2 6 3 S D:z2 S P:z P:z S P:x D:xz D:z2 D:x2-y2 S P:z D:z2 S S P:x S D:xz P:x S P:z S P:z P:z D:x2-y2 P:x P:z P:z P:z S P:y P:z S 0.432 2.409 0.432 5.456 -1.381 12.830 5.456 2.409 14.085 2.409 12.830 -9.027 -6.667 -23.958 -5.041 -9.027 68.278 14.085 -1.381 0.330 4.716 -23.958 45.155 5.456 14.085 45.155 5.456 -9.027 5.456 68.278 5.456 28.761 0.432 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.00 2.00 2.00 1.33 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 2 1 3 2 1 2 3 1 1 1 3 2 1 2 1 3 2 1 1 1 1 3 2 5 1 3 4 3 3 3 4 1 4 O Tc O O Tc O O Tc Tc Tc O O Tc O Tc O O Tc Tc Tc Tc O O O Tc O O O O O O Tc O 2.530 0.00 51 A 144.84 97.60 -84.56 -40.64 -28.10 25.62 -24.23 15.44 -15.40 13.55 -11.50 -10.01 6.48 -6.19 4.74 -3.99 3.94 -3.82 3.62 2.75 2.71 -2.61 -2.53 -2.33 2.13 2.00 -1.93 -1.91 1.84 1.47 1.42 1.38 1.16 1.14 1.14 1.07 3 3 3 4 2 4 3 4 2 4 2 2 1 2 1 5 4 2 2 6 3 2 5 3 5 2 5 2 1 3 2 3 1 1 6 2 S S D:xy P:y P:y S D:yz S P:x D:xy P:y P:x P:y P:z P:y S D:yz S D:xy S S S S D:x2-y2 P:y P:y 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0.432 -6.667 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 2.00 1.33 0.00 1.33 1.33 0.00 0.00 1.00 1 1 2 4 3 5 1 1 4 1 1 2 1 3 5 4 5 4 2 1 Tc Tc O O O O Tc Tc O Tc Tc O Tc O O O O O O Tc 3.777 0.00 54 A 249.80 -87.59 -47.81 -44.97 -32.57 31.57 -30.77 29.14 28.90 28.23 -27.15 24.29 -23.17 21.71 -20.59 -16.28 9.53 -7.83 -5.85 -4.57 -4.53 4.35 -4.32 -4.19 4.16 -4.06 3.54 3.12 -2.75 2.51 2.40 2.33 2.26 -2.23 2.20 2.18 -2.06 -2.00 1.96 1.90 1.78 1.77 1.57 1.52 1.48 -1.34 1.24 1.23 1.11 1.04 5 6 2 2 1 3 1 3 3 3 2 8 2 3 2 2 3 2 2 2 2 4 2 2 4 2 1 1 1 2 4 1 4 1 1 1 2 1 7 1 3 3 1 1 4 4 2 1 3 3 S S P:x P:z F:z3 S F:x S S S P:y S P:x D:xz P:y P:x D:x2-y2 P:z P:z S S S S S S P:x D:z2 P:x F:y D:xz S D:xy S F:xyz P:z D:x2-y2 P:z F:z2x S P:x P:x P:z P:x D:xz S D:xz D:x2-y2 D:xy P:y D:yz -5.041 0.330 5.456 5.456 6.652 0.432 6.652 0.432 0.432 0.432 5.456 20.665 5.456 2.409 5.456 5.456 2.409 5.456 5.456 -23.958 -23.958 12.830 -23.958 -23.958 12.830 5.456 14.319 -9.027 6.652 -6.667 -73.339 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2.00 2.00 2.00 1.00 1.00 1.00 3 2 5 4 1 1 1 O O O O Tc Tc Tc -20.630 1.00 25 A 65.03 27.19 4.48 3.41 -2.45 1.63 1.32 2 2 2 2 4 2 3 S S S D:xy P:y S P:y -23.958 -23.958 -23.958 -6.667 -1.381 -23.958 -45.314 2.00 2.00 2.00 1.00 0.00 2.00 2.00 4 5 2 1 1 3 1 O O O Tc Tc O Tc -20.581 1.00 26 A 47.72 44.94 4.51 2.25 -1.92 1.49 1.14 2 2 2 2 4 2 2 S S S D:z2 P:z S D:xz -23.958 -23.958 -23.958 -6.667 -1.381 -23.958 -6.667 2.00 2.00 2.00 1.00 0.00 2.00 1.00 2 3 4 1 1 5 1 O O O Tc Tc O Tc -8.694 1.00 27 A 13.64 13.19 11.25 9.54 9.34 8.73 7.78 5.32 3.10 2.83 2.26 1.74 1.52 1.28 1.10 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 D:x2-y2 P:x D:z2 P:x P:z P:x P:y D:xz P:z P:x D:yz P:y S P:z S -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 -9.027 -9.027 -6.667 -9.027 -23.958 -9.027 -23.958 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 2.00 1.33 2.00 1 3 1 4 2 5 5 1 5 2 1 4 5 4 3 Tc O Tc O O O O Tc O O Tc O O O O -8.533 1.00 28 A 23.73 15.34 12.17 12.01 11.39 6.96 4.98 4.27 2.31 1.94 1.10 2 1 2 1 1 1 1 2 1 1 1 D:yz P:z D:xy P:y P:y P:z P:x D:z2 P:z P:z P:x -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 -9.027 -9.027 -9.027 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1 5 1 3 2 4 5 1 3 2 3 Tc O Tc O O O O Tc O O O -8.440 1.00 29 A 22.20 20.86 20.14 5.92 5.59 5.23 5.11 4.18 2.11 1.41 1.16 1.11 1 2 1 1 2 2 1 1 4 2 2 1 P:y D:xy P:y P:y D:yz D:z2 P:y P:z P:y S D:xz P:x -9.027 -6.667 -9.027 -9.027 -6.667 -6.667 -9.027 -9.027 -1.381 -23.958 -6.667 -9.027 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 0.00 2.00 1.00 1.33 4 1 5 3 1 1 2 2 1 4 1 4 O Tc O O Tc Tc O O Tc O Tc O -8.368 1.00 30 A 15.01 12.11 11.56 9.62 8.10 7.42 7.23 5.57 3.38 3.38 3.09 2.67 1.90 1.53 1.45 1.05 1 1 2 1 2 2 1 2 1 1 1 1 2 4 1 2 P:z P:z D:z2 P:z D:xz D:yz P:x D:x2-y2 P:x P:x P:y P:y D:xy P:z P:z S -9.027 -9.027 -6.667 -9.027 -6.667 -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 -1.381 -9.027 -23.958 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 0.00 1.33 2.00 2 3 1 4 1 1 3 1 4 2 2 5 1 1 5 3 O O Tc O Tc Tc O Tc O O O O Tc Tc O O -7.816 1.00 31 A 19.64 14.17 13.63 11.23 10.66 9.93 5.77 4.67 2.94 2.47 2 2 1 1 1 1 1 1 1 1 D:xz D:x2-y2 P:x P:x P:x P:x P:z P:z P:z P:z -6.667 -6.667 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 1 2 5 3 4 3 5 4 2 Tc Tc O O O O O O O O -6.934 1.00 32 A 22.69 22.36 20.43 10.96 10.61 -3.23 2.48 1.62 1.19 1.10 1.01 1 1 1 1 1 5 1 1 7 2 6 P:y P:z P:y P:x P:z S P:x P:x S D:xz S -9.027 -9.027 -9.027 -9.027 -9.027 -5.041 -9.027 -9.027 5.218 -6.667 0.330 1.33 1.33 1.33 1.33 1.33 2.00 1.33 1.33 0.00 1.00 0.00 4 2 5 3 3 1 4 2 1 1 1 O O O O O Tc O O Tc Tc Tc -6.155 1.00 33 A 20.33 19.03 14.45 13.66 13.23 6.14 3.32 2.79 2.37 1.06 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:x P:y P:y P:y P:y -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 3 5 2 5 2 3 4 2 5 O O O O O O O O O O -6.131 1.00 34 A 22.73 20.58 20.47 12.90 8.07 4.02 3.24 3.04 1.72 -1.23 1 1 1 1 1 1 1 1 1 4 P:y P:y P:x P:z P:x P:x P:y P:y P:z P:y -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 3 2 4 5 5 3 5 4 2 1 O O O O O O O O O Tc -6.013 1.00 35 A 26.21 18.60 16.00 15.07 6.41 6.10 2.60 2.50 1.12 -1.11 1 1 1 1 1 1 1 1 1 4 P:z P:y P:x P:y P:z P:x P:x P:z P:z P:x -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 3 5 2 4 2 5 4 4 5 1 O O O O O O O O O Tc -5.389 1.00 36 A 30.75 19.10 13.31 9.82 9.36 6.36 5.19 2.40 2.04 1.05 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:y P:z P:x P:y P:z P:x -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 3 5 5 4 2 3 2 4 4 3 O O O O O O O O O O -5.336 1.00 37 A 20.61 17.33 15.35 8.08 7.72 6.75 6.13 5.61 4.68 4.07 2.61 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:x P:y P:z P:y P:x P:y P:z -9.027 -9.027 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2.409 -9.027 2.409 1.00 1.00 1.33 1.33 1.33 2.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.33 0.00 1 1 2 3 5 1 4 3 4 4 5 1 1 5 1 Tc Tc O O O Tc O O O O O Tc Tc O Tc -0.356 0.00 41 A 70.48 69.71 -15.81 -15.74 -13.43 -13.22 2.21 2.20 1.74 1.71 1.63 1.44 1.30 5 6 3 3 3 3 4 4 2 4 4 7 2 S S S S S S S S D:x2-y2 S S S D:xz -5.041 0.330 0.432 0.432 0.432 0.432 12.830 12.830 -6.667 12.830 12.830 5.218 -6.667 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1 1 2 4 3 5 2 4 1 3 5 1 1 Tc Tc O O O O O O Tc O O Tc Tc -0.129 0.00 42 A 23.57 15.49 8.56 7.71 7.25 4.64 4.63 4.15 3.94 3.61 2.91 1.62 1.62 1.62 1.52 1.18 1.01 2 2 1 2 1 1 1 1 2 1 2 6 1 1 1 2 1 D:xy D:z2 P:z D:xz P:z P:y P:y P:x D:x2-y2 P:z D:yz S P:x P:z P:x P:x P:y -6.667 -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 -9.027 -6.667 0.330 -9.027 -9.027 -9.027 5.456 -9.027 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.00 0.00 1.33 1.33 1.33 0.00 1.33 1 1 2 1 3 4 5 3 1 5 1 1 2 4 4 3 3 Tc Tc O Tc O O O O Tc O Tc Tc O O O O O 0.012 0.00 43 A 20.85 14.64 11.24 11.11 7.52 6.48 6.02 4.98 3.79 3.19 3.15 -1.97 1.48 1.01 2 2 1 1 2 2 2 1 1 1 1 3 1 2 D:xy D:z2 P:y P:y D:yz D:xz D:x2-y2 P:z P:y P:z P:y S P:x S -6.667 -6.667 -9.027 -9.027 -6.667 -6.667 -6.667 -9.027 -9.027 -9.027 -9.027 0.432 -9.027 -23.958 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.00 1.33 2.00 1 1 4 5 1 1 1 2 3 3 2 5 3 5 Tc Tc O O Tc Tc Tc O O O O O O O 0.649 0.00 44 A 23.13 21.04 9.35 9.14 6.43 6.36 5.60 -4.21 3.78 2.69 2.52 2.48 -2.44 2.36 2.17 2.07 -1.90 1.89 -1.87 1.76 1.39 1.37 1.30 1.24 1.22 -1.21 1.14 -1.12 1.06 1.02 2 2 1 2 1 1 1 3 4 1 1 2 3 1 5 3 4 2 4 2 2 2 3 1 2 4 1 4 2 2 D:z2 D:x2-y2 P:x D:xz P:x P:z P:x S P:x P:x P:y D:yz S P:z P:x D:z2 D:x2-y2 P:y D:z2 S S P:z D:x2-y2 P:y P:x S P:z S S S -6.667 -6.667 -9.027 -6.667 -9.027 -9.027 -9.027 0.432 -1.381 -9.027 -9.027 -6.667 0.432 -9.027 4.716 2.409 14.085 5.456 14.085 -23.958 -23.958 5.456 2.409 -9.027 5.456 12.830 -9.027 12.830 -23.958 -23.958 1.00 1.00 1.33 1.00 1.33 1.33 1.33 0.00 0.00 1.33 1.33 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 2.00 2.00 1 1 3 1 4 2 5 5 1 2 5 1 3 5 1 1 1 5 1 5 3 2 1 4 3 3 4 5 2 4 Tc Tc O Tc O O O O Tc O O Tc O O Tc Tc Tc O Tc O O O Tc O O O O O O O 1.229 0.00 45 A 129.64 109.06 -68.39 -68.08 14.82 -12.64 -12.04 -10.08 7.62 6.68 5.72 5.36 -3.64 3.63 -3.39 -3.24 -3.22 -1.94 1.68 -1.66 1.65 1.59 -1.47 -1.44 1.17 -1.16 1.12 1.02 -1.00 4 4 3 3 4 3 3 3 5 5 2 2 2 2 2 3 2 4 2 4 2 2 2 3 1 1 1 2 3 P:x P:z S S P:y S S D:z2 P:x P:z P:z P:x P:z P:x P:y D:x2-y2 D:z2 S S S S P:x D:x2-y2 D:xy P:z P:z P:x P:z D:xz -1.381 -1.381 0.432 0.432 -1.381 0.432 0.432 2.409 4.716 4.716 5.456 5.456 5.456 5.456 5.456 2.409 -6.667 12.830 -23.958 12.830 -23.958 5.456 -6.667 2.409 -9.027 -9.027 -9.027 5.456 2.409 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 0.00 0.00 1.00 0.00 2.00 0.00 2.00 0.00 1.00 0.00 1.33 1.33 1.33 0.00 0.00 1 1 2 4 1 5 3 1 1 1 2 4 3 3 5 1 1 4 2 2 4 5 1 1 3 2 2 5 1 Tc Tc O O Tc O O Tc Tc Tc O O O O O Tc Tc O O O O O Tc Tc O O O O Tc 1.275 0.00 46 A 112.28 -85.12 65.13 45.50 -27.76 -24.55 6.51 5.64 4.14 4.13 -4.10 -3.83 -3.14 -2.93 2.85 2.81 2.39 2.29 -2.23 1.88 -1.78 -1.42 1.29 -1.29 1.28 -1.10 1.10 -1.09 -1.01 4 3 4 4 3 3 5 2 5 2 2 3 3 4 2 5 2 2 2 2 2 2 1 2 1 2 2 1 4 P:x S P:z P:y S S P:x P:x P:z P:z P:z D:x2-y2 D:xz S P:z P:y S P:y P:x P:x P:x D:x2-y2 P:x P:z P:x D:xz S P:x S -1.381 0.432 -1.381 -1.381 0.432 0.432 4.716 5.456 4.716 5.456 5.456 2.409 2.409 12.830 5.456 4.716 -23.958 5.456 5.456 5.456 5.456 -6.667 -9.027 5.456 -9.027 -6.667 -23.958 -9.027 12.830 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 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 1.33 1.00 2.00 1.33 0.00 1 3 1 1 5 2 1 3 1 2 5 1 1 3 3 1 3 5 2 5 4 1 4 4 2 1 2 3 2 Tc O Tc Tc O O Tc O Tc O O Tc Tc O O Tc O O O O O Tc O O O Tc O O O 1.281 0.00 47 A 163.83 -71.19 53.20 -43.03 -18.30 9.84 7.79 7.06 -4.82 -3.47 3.24 3.09 -3.01 -2.99 -2.95 2.92 -2.90 -2.84 2.16 1.98 1.62 -1.35 1.35 1.30 -1.30 -1.23 4 3 4 3 3 5 2 2 3 2 4 5 2 3 2 2 4 2 2 2 2 3 1 1 2 4 P:y S P:z S S P:y P:y P:y D:xy P:y P:x P:z P:y S P:x P:z S P:z S P:z S D:yz P:y P:y D:xy S -1.381 0.432 -1.381 0.432 0.432 4.716 5.456 5.456 2.409 5.456 -1.381 4.716 5.456 0.432 5.456 5.456 12.830 5.456 -23.958 5.456 -23.958 2.409 -9.027 -9.027 -6.667 12.830 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 0.00 0.00 0.00 0.00 2.00 0.00 2.00 0.00 1.33 1.33 1.00 0.00 1 5 1 4 2 1 5 4 1 2 1 1 3 3 5 2 5 4 5 5 4 1 3 2 1 4 Tc O Tc O O Tc O O Tc O Tc Tc O O O O O O O O O Tc O O Tc O 1 4 7 .9 9 3 S 0.432 0.00 5 O 2.540 0.00 49 A 146.30 -68.58 -56.77 51.59 -51.51 43.45 -37.83 22.51 20.66 -13.16 11.43 11.40 10.14 8.71 -8.51 8.11 -6.61 -6.24 -4.65 4.51 4.26 3.80 3.60 -3.46 3.21 3.02 -3.00 -2.83 2.75 -2.72 2.70 -2.64 2.54 1.86 1.66 1.25 1.16 -1.12 -1.08 -1.04 3 3 3 3 2 3 4 4 3 2 4 1 4 4 5 4 2 2 3 2 2 4 6 2 2 2 5 3 5 2 3 4 1 2 1 1 1 2 2 5 S D:x2-y2 D:xz S P:x S P:x S S P:z D:x2-y2 P:x S D:xz S S P:y P:y D:xy D:x2-y2 D:xz S S S P:x P:x S D:yz P:x P:z P:x P:z P:z P:x P:y P:y D:xz S P:z S 0.432 2.409 2.409 0.432 5.456 0.432 -1.381 12.830 0.432 5.456 14.085 -9.027 12.830 14.085 -5.041 12.830 5.456 5.456 2.409 -6.667 -6.667 12.830 0.330 -23.958 5.456 5.456 68.278 2.409 4.716 5.456 45.155 -1.381 -9.027 5.456 -9.027 -9.027 14.319 -23.958 5.456 68.278 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 1.33 0.00 2.00 0.00 0.00 3 1 1 5 3 4 1 3 2 3 1 3 5 1 1 4 4 5 1 1 1 2 1 3 4 5 3 1 1 5 3 1 3 2 5 4 3 5 2 5 O Tc Tc O O O Tc O O O Tc O O Tc Tc O O O Tc Tc Tc O Tc O O O O Tc Tc O O Tc O O O O O O O O 2.557 0.00 50 A 182.26 -67.84 65.21 -60.50 31.72 -28.68 -27.73 -23.37 -20.93 13.03 -11.81 10.49 10.38 9.59 8.22 -6.65 6.62 6.10 -5.76 -4.11 4.11 3.68 -3.60 2.14 -1.75 1.73 1.46 -1.42 1.38 1.30 -1.27 -1.24 1.19 -1.19 1.16 1.10 3 3 3 3 4 2 2 4 2 3 4 4 4 4 1 3 1 2 4 2 1 2 5 4 2 5 3 5 3 2 2 5 2 2 3 4 S D:z2 S D:xy S P:y P:z P:y P:x S P:z D:z2 S D:xy P:y D:yz P:z D:z2 P:x S P:x D:xy S S P:y P:y P:z S P:y P:y P:x S P:y S P:x D:yz 0.432 2.409 0.432 2.409 12.830 5.456 5.456 -1.381 5.456 0.432 -1.381 14.085 12.830 14.085 -9.027 2.409 -9.027 -6.667 -1.381 -23.958 -9.027 -6.667 68.278 12.830 5.456 4.716 45.155 68.278 45.155 5.456 5.456 -5.041 5.456 -23.958 45.155 14.085 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 1.33 0.00 1.33 1.00 0.00 2.00 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 2.00 0.00 0.00 4 1 2 1 4 4 2 1 4 5 1 1 2 1 4 1 2 1 1 4 4 1 4 5 5 1 2 2 4 2 5 1 3 2 4 1 O Tc O Tc O O O Tc O O Tc Tc O Tc O Tc O Tc Tc O O Tc O O O Tc O O O O O Tc O O O Tc 2.563 0.00 51 A 171.22 -60.49 48.26 -43.11 -36.15 32.49 -23.00 19.49 -18.93 -18.14 -15.74 15.05 12.63 -12.48 -11.86 9.56 -7.84 7.21 6.74 -5.64 5.60 -4.95 4.57 -3.85 3.76 3.36 -3.17 -3.16 3.05 2.65 2.62 2.57 2.52 2.10 2.05 1.94 1.79 1.62 1.50 1.48 1.25 -1.24 3 3 3 5 2 4 4 6 3 2 3 3 3 4 3 4 2 1 1 7 2 4 4 2 2 4 2 5 4 4 2 1 4 3 2 1 3 4 1 5 2 5 S D:z2 S S P:y S P:z S D:xy P:z D:yz S S P:y D:x2-y2 D:z2 P:x P:z P:y S D:z2 P:x S S P:x S P:z S D:xy S P:y F:z3 D:yz P:y D:x2-y2 P:x D:xz D:x2-y2 P:z P:z D:yz S 0.432 2.409 0.432 -5.041 5.456 12.830 -1.381 0.330 2.409 5.456 2.409 0.432 0.432 -1.381 2.409 14.085 5.456 -9.027 -9.027 5.218 -6.667 -1.381 12.830 -23.958 5.456 12.830 5.456 68.278 14.085 12.830 5.456 6.652 14.085 45.155 -6.667 -9.027 2.409 14.085 -9.027 4.716 -6.667 68.278 0.00 0.00 0.00 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 1.33 1.33 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 0.00 1.33 0.00 1.00 0.00 2 1 5 1 5 2 1 1 1 2 1 4 3 1 1 1 5 2 5 1 1 1 5 2 3 3 5 2 1 4 4 1 1 5 1 5 1 1 5 1 1 5 O Tc O Tc O O Tc Tc Tc O Tc O O Tc Tc Tc O O O Tc Tc Tc O O O O O O Tc O O Tc Tc O Tc O Tc Tc O Tc Tc O 3.164 0.00 52 A -67.66 45.07 35.26 29.63 28.97 26.73 25.92 -17.77 -17.18 -16.86 -15.91 11.13 -6.39 -6.18 5.92 5.75 5.68 5.59 5.49 4.64 3.07 2.78 2.26 -2.02 1.79 1.62 1.62 1.60 1.60 -1.44 -1.42 -1.40 -1.32 1.29 -1.26 1.10 1.09 5 3 3 3 3 3 3 7 2 2 2 6 2 2 2 4 4 4 4 2 8 2 1 1 1 3 1 4 2 1 2 2 2 1 2 2 4 S D:xz D:x2-y2 S S S S S P:z P:y P:y S P:x P:z P:x S S S S P:x S P:x P:z F:z3 P:y D:z2 P:y D:xz P:z F:x S S S P:x S D:xz D:x2-y2 -5.041 2.409 2.409 0.432 0.432 0.432 0.432 5.218 5.456 5.456 5.456 0.330 5.456 5.456 5.456 12.830 12.830 12.830 12.830 5.456 20.665 5.456 -9.027 6.652 -9.027 2.409 -9.027 14.085 5.456 6.652 -23.958 -23.958 -23.958 -9.027 -23.958 -6.667 14.085 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 1.33 0.00 0.00 0.00 2.00 2.00 2.00 1.33 2.00 1.00 0.00 1 1 1 2 4 5 3 1 3 4 5 1 2 2 3 5 2 3 4 4 1 5 3 1 4 1 5 1 5 1 4 2 5 2 3 1 1 Tc Tc Tc O O O O Tc O O O Tc O O O O O O O O Tc O O Tc O Tc O Tc O Tc O O O O O Tc Tc 3.205 0.00 53 A 115.53 22.08 -17.41 -13.66 -13.15 -11.89 6.66 6.47 -4.90 -3.25 2.58 2.46 2.26 -2.08 -2.06 1.99 1.89 1.32 1.29 1.24 3 3 2 2 2 2 2 3 2 4 1 3 1 2 5 1 1 3 2 3 D:yz D:xy P:y P:z P:y P:z D:yz D:x2-y2 P:x D:yz P:y D:xz P:y P:x S P:z P:z S D:xy S 2.409 2.409 5.456 5.456 5.456 5.456 -6.667 2.409 5.456 14.085 -9.027 2.409 -9.027 5.456 -5.041 -9.027 -9.027 0.432 -6.667 0.432 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 2.00 1.33 1.33 0.00 1.00 0.00 1 1 2 4 3 5 1 1 4 1 2 1 3 5 1 4 5 4 1 2 Tc Tc O O O O Tc Tc O Tc O Tc O O Tc O O O Tc O 3.815 0.00 54 A 238.68 -79.68 -47.64 -43.58 -32.11 30.44 -30.43 28.04 27.45 26.72 -25.66 24.04 23.85 -23.40 -19.08 -16.69 10.61 -7.94 -5.99 5.01 4.82 -4.71 -4.65 -4.42 -4.42 -4.26 3.48 3.31 3.09 2.88 -2.72 2.27 -2.26 2.26 2.20 2.19 2.14 2.10 -1.95 1.77 1.76 1.72 -1.48 1.47 1.45 -1.28 1.17 1.05 5 6 2 2 1 3 1 3 3 3 2 8 3 2 2 2 3 2 2 4 4 2 2 2 2 2 1 1 4 2 1 4 1 1 4 1 1 1 1 3 1 3 4 1 2 2 1 3 S S P:x P:z F:z3 S F:x S S S P:y S D:xz P:x P:y P:x D:x2-y2 P:z P:z S S S S S P:x S D:z2 P:x S D:xz F:y S F:xyz D:xy S D:x2-y2 P:z P:x F:z2x P:x P:x P:z D:xz D:xz D:x2-y2 P:z D:xy P:y -5.041 0.330 5.456 5.456 6.652 0.432 6.652 0.432 0.432 0.432 5.456 20.665 2.409 5.456 5.456 5.456 2.409 5.456 5.456 12.830 12.830 -23.958 -23.958 -23.958 5.456 -23.958 14.319 -9.027 12.830 -6.667 6.652 12.830 6.652 14.319 -73.339 14.319 -9.027 -9.027 6.652 45.155 -9.027 45.155 14.085 14.319 -6.667 5.456 14.319 45.155 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 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 0.00 2.00 0.00 1.33 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 1.33 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1 1 3 2 1 5 1 3 2 4 5 1 1 4 4 5 1 5 4 2 4 3 5 2 2 4 2 3 5 1 1 3 1 4 1 3 2 4 1 3 5 2 1 3 1 3 5 5 Tc Tc O O Tc O Tc O O O O Tc Tc O O O Tc O O O O O O O O O O O O Tc Tc O Tc O Tc O O O Tc O O O Tc O Tc O O O