NOSYM -6 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 20:38:26 Molybdenum (TZP, 3d frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 671.7492 AuxInfo=1/1/N:18;22;4;20;11;17;13;7;3;5;6;8;9;10;12;14;15;16;19;21;23;24/rA:28nHHO1MoO1O1OO1OOOO1OO1O1O1OMoO1MoO1MoO1O1HHHH/rB:;;;;s4;s4;s4;s4;s4;s1;;s2;;;;;s5s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s17;s17;s11;/rC:5.1914,-5.4973,-4.702;3.6708,-9.3627,-3.0769;6.9126,-6.7634,-2.2881;2.0321,-7.2383,-2.9761;2.3726,-5.2029,-4.0227;3.2045,-7.9116,-4.1853;1.396,-5.9202,-1.4863;.4799,-7.2619,-3.8407;1.8567,-8.6742,-1.9055;3.943,-6.5351,-1.9865;5.1955,-6.3223,-5.2542;2.941,-3.3328,-1.8172;3.8862,-10.2312,-2.6412;1.1405,-11.402,-1.5952;3.7004,-12.0715,-.6903;5.59,-8.1396,-.111;1.5036,-7.2887,.8597;3.2236,-3.6633,-3.5559;5.7965,-5.2441,-.0617;2.688,-10.6688,-1.1113;2.4976,-9.8386,.4629;5.5439,-6.67,-1.1304;2.5369,-2.3152,-4.5233;4.9805,-3.7965,-3.9301;2.0653,-5.1987,-1.4345;1.531,-6.798,-.0202;1.9077,-8.1699,.6288;4.5054,-6.8786,-4.7922;/R:/0/N:22,20,4,3,16,19,13,14,15,21,7,6,8,10,9;18,5,12,23,24;11;17/E:(4,5,6)(8,9,10)(12,13);(2,3,4,5);;/CRV:4.1,5.1,6.1,8.1,9.1,10.1,12.1,13.1;2.1,3.1,4.1,5.1;; Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.H ADF 2019 Sep05-2023 20:38:24 1 1 Hydrogen TZP t21.O ADF 2019 Sep05-2023 20:38:25 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Sep05-2023 20:38:22 1 1 Molybdenum TZP 3d 157.99 12.28 173.41 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.654 -6.639 -6.609 -6.528 -6.503 -6.436 -6.392 -6.189 -6.147 -5.989 -1.118 -1.096 -0.663 -0.614 -0.516 -0.243 -0.146 0.110 0.209 0.236 A A A A A A A A A A A A A A A A A A A A 0.00000000034186 0.00014614271113 0.00010767062623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 H H O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H 0.3647 0.3127 -0.9941 2.4336 -1.0430 -0.9687 -0.9507 -0.9008 -0.9753 -1.0582 -0.8452 -0.9824 -0.9219 -0.9264 -0.9139 -0.9685 -0.8644 2.2291 -1.0046 2.2441 -0.9518 2.2153 -0.9805 -1.0015 0.2996 0.3815 0.3798 0.3913 0.5124 0.5465 1.9511 2.0101 1.9513 1.9612 1.8757 1.9537 1.9560 1.9518 1.8288 1.9586 1.8723 1.9539 1.9499 1.9562 1.8246 1.9700 1.9490 2.0106 1.9591 1.9681 1.9501 1.9573 0.5739 0.4784 0.4891 0.4778 0.1229 0.1408 5.0187 6.0836 5.0661 4.9800 5.0465 4.9210 4.9914 5.0818 4.9852 4.9977 5.0215 4.9463 4.9384 4.9869 5.0096 6.1991 5.0320 6.1506 4.9655 6.2071 5.0061 5.0182 0.1265 0.1400 0.1311 0.1308 0.0000 0.0000 0.0243 3.4727 0.0256 0.0275 0.0285 0.0261 0.0279 0.0246 0.0312 0.0262 0.0281 0.0262 0.0256 0.0253 0.0302 3.6017 0.0236 3.5947 0.0272 3.6095 0.0242 0.0260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 H H O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H 0.044967 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2.00 19 A 79.74 9.93 2.38 1.43 1.39 1.18 1 1 1 1 1 1 S S S P:y S P:y -26.243 -6.641 -26.243 -9.877 -26.243 11.864 2.00 1.00 2.00 1.33 2.00 0.00 16 2 12 16 9 2 O H O O O H -24.424 2.00 20 A 74.91 9.67 4.27 2.00 1.43 1.33 -1.27 1.16 1.13 1 1 1 1 1 1 2 1 1 S S S S P:x S S S S -26.243 -6.641 -26.243 -26.243 -9.877 -26.243 -4.066 -26.243 -26.243 2.00 1.00 2.00 2.00 1.33 2.00 1.00 2.00 2.00 10 3 20 9 10 13 25 8 16 O H O O O O Mo O O -23.532 2.00 21 A 59.13 16.60 7.67 2.72 2.67 1.49 1.13 1.07 1 1 1 1 1 1 1 1 S S S S D:yz S S S -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 12 8 18 16 25 11 10 17 O O O O Mo O O O -23.215 2.00 22 A 32.16 10.65 7.03 6.76 6.69 6.52 6.37 6.12 5.66 3.14 2.09 1.00 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.066 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 8 18 12 11 17 24 23 15 13 22 10 25 O O O O O O O O O O O Mo -23.098 2.00 23 A 34.03 19.10 8.41 7.14 6.65 6.42 5.91 2.31 2.11 1 1 1 1 1 1 1 1 1 S S S S S S S S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 11 13 15 24 8 9 23 17 25 O O O O O O O O Mo -23.078 2.00 24 A 55.17 16.71 7.50 5.62 4.40 1.25 1.18 1 1 1 1 1 1 1 S S S S S D:yz D:xy -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 1.00 17 22 12 11 13 27 27 O O O O O Mo Mo -22.925 2.00 25 A 38.99 10.94 9.84 8.45 7.02 6.72 3.28 2.27 2.18 1.73 1.67 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:xy S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 18 15 8 24 17 23 9 13 27 12 11 O O O O O O O O Mo O O -22.871 2.00 26 A 55.06 15.72 9.67 7.24 3.03 1.50 1.14 1 1 1 1 1 1 1 S S S S D:z2 D:yz S -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 -26.243 2.00 2.00 2.00 2.00 1.00 1.00 2.00 22 17 18 9 27 27 12 O O O O Mo Mo O -22.845 2.00 27 A 20.62 18.76 13.87 12.59 10.88 4.43 4.06 3.07 1.82 1.11 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S D:xy -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 18 9 8 22 12 15 17 24 11 27 O O O O O O O O O Mo -22.807 2.00 28 A 49.83 11.78 9.59 4.37 4.29 3.33 3.22 2.61 1.99 1.31 1.23 1.08 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:xz S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 9 8 23 18 15 11 12 24 25 22 16 10 O O O O O O O O Mo O O O -22.756 2.00 29 A 30.44 23.06 13.38 13.38 13.07 1.12 1 1 1 1 1 1 S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 11 13 19 7 21 23 O O O O O O -22.706 2.00 30 A 60.60 17.05 11.29 2.47 1.90 1.58 1.30 1 1 1 1 1 1 1 S S S D:yz S D:x2-y2 D:xz -26.243 -26.243 -26.243 -3.809 -26.243 -3.809 -3.809 2.00 2.00 2.00 1.00 2.00 1.00 1.00 23 15 24 26 9 26 26 O O O Mo O Mo Mo -22.664 2.00 31 A 51.98 39.23 3.84 1.90 1.00 1 1 1 1 1 S S D:z2 D:x2-y2 P:x -26.243 -26.243 -3.809 -3.809 -40.889 2.00 2.00 1.00 1.00 2.00 24 15 26 26 26 O O Mo Mo Mo -22.448 2.00 32 A 35.77 20.88 18.17 10.80 7.01 2.50 1.86 1 1 1 1 1 1 1 S S S S S D:x2-y2 D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 1.00 13 21 19 7 11 28 28 O O O O O Mo Mo -22.344 2.00 33 A 57.31 28.57 5.89 5.42 1.63 1 1 1 1 1 S S D:yz S P:y -26.243 -26.243 -3.809 -26.243 -40.889 2.00 2.00 1.00 2.00 2.00 19 21 28 7 28 O O Mo O Mo -22.327 2.00 34 A 60.95 28.18 3.25 2.61 1.80 1.13 1 1 1 1 1 1 S S D:xz D:x2-y2 S P:z -26.243 -26.243 -3.809 -3.809 -26.243 -40.889 2.00 2.00 1.00 1.00 2.00 2.00 7 21 28 28 19 28 O O Mo Mo O Mo -12.719 2.00 35 A 37.62 8.63 7.01 6.94 6.64 3.43 3.14 2.95 2.86 2.41 2.37 1.77 1.28 1.18 1 1 1 1 1 2 2 1 1 1 1 1 1 1 P:y P:z S P:y S S S P:x P:y P:y P:z P:x S S -9.877 -9.877 -6.641 -9.877 -6.641 2.836 2.836 -9.877 -9.877 -9.877 -9.877 -9.877 -6.641 -6.641 1.33 1.33 1.00 1.33 1.00 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.00 1.00 20 20 4 14 5 4 5 20 22 10 10 14 6 1 O O H O H H H O O O O O H H -12.706 2.00 36 A 42.65 10.21 7.82 7.76 6.08 3.16 3.03 2.16 1.61 1.50 1.33 1.28 1.12 1 1 1 1 1 2 2 1 1 1 1 1 1 P:y P:x S S P:y S S P:x P:y P:z P:y S S -9.877 -9.877 -6.641 -6.641 -9.877 2.836 2.836 -9.877 -9.877 -9.877 -9.877 -6.641 -6.641 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 1.33 1.33 1.33 1.00 1.00 14 14 6 1 20 6 1 9 10 20 24 4 5 O O H H O H H O O O O H H -12.035 2.00 37 A 35.76 16.90 9.02 6.87 3.76 3.58 3.00 2.90 1.72 1.59 1.41 1 1 1 1 2 1 1 1 1 1 1 P:y P:z S D:xz S S P:y D:x2-y2 P:y P:x P:y -9.877 -9.877 -6.641 -3.809 2.836 -26.243 -9.877 -3.809 -9.877 -9.877 -9.877 1.33 1.33 1.00 1.00 0.00 2.00 1.33 1.00 1.33 1.33 1.33 16 16 2 27 2 16 9 27 20 12 12 O O H Mo H O O Mo O O O -11.516 2.00 38 A 29.67 13.66 8.61 3.67 3.18 2.79 2.61 2.53 2.50 2.16 1.97 1.58 1.57 1.55 1.35 1.29 1.25 1.21 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1.00 28 11 7 28 19 25 21 9 19 13 12 18 20 28 18 13 24 13 19 7 27 22 26 22 9 27 Mo O O Mo O Mo O O O O O O O Mo O O O O O O Mo O Mo O O Mo -8.793 2.00 59 A 11.69 6.44 5.67 5.38 4.44 4.15 3.96 3.87 3.78 2.78 2.49 2.41 2.32 2.27 2.14 2.12 2.00 1.90 1.81 1.72 1.57 1.45 1.39 1.32 1.19 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:z D:xy P:x P:x P:x P:y P:y P:y P:x P:y D:yz P:z D:yz D:xz D:x2-y2 D:xz P:z P:x P:y P:x D:xz P:y P:x D:xy D:xz -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 4.032 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 0.00 11 9 25 11 21 12 18 9 23 7 12 26 17 25 28 28 25 19 24 10 10 27 15 22 28 25 O O Mo O O O O O O O O Mo O Mo Mo Mo Mo O O O O Mo O O Mo Mo -8.701 2.00 60 A 17.38 6.41 6.33 5.71 5.55 5.35 3.71 3.66 3.54 3.37 2.91 2.70 2.60 2.21 1.70 1.45 1.37 1.33 1.33 1.31 1.29 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z D:x2-y2 P:x P:y P:y P:x P:z P:x D:z2 P:z P:y D:xz P:x P:x P:z D:xy P:y P:y P:y D:x2-y2 D:yz -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.00 18 12 27 22 17 16 17 22 10 25 9 22 27 9 11 17 25 18 11 12 25 27 O O Mo O O O O O O Mo O O Mo O O O Mo O O O Mo Mo -8.354 2.00 61 A 7.45 7.40 6.99 5.85 5.55 5.10 3.92 3.91 3.73 3.63 2.99 2.64 2.60 2.51 2.49 2.43 2.34 2.29 1.42 1.27 1.25 1.12 1.10 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:z P:z P:z P:x P:x P:z P:z P:z P:y P:x P:y D:xz P:y P:x P:z P:x D:x2-y2 P:x P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 10 7 11 22 10 9 11 16 19 21 19 12 16 9 17 28 12 21 16 17 28 23 21 20 19 O O O O O O O O O O O O O O O Mo O O O O Mo O O O O -8.236 2.00 62 A 14.88 13.94 13.37 11.61 7.20 3.25 2.91 2.81 2.18 1.90 1.84 1.82 1.81 1.49 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:z P:x P:x P:z P:y P:x P:y P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 23 24 15 23 23 16 22 15 8 9 12 17 16 17 O O O O O O O O O O O O O O O -7.988 2.00 63 A 15.05 5.81 5.59 4.84 4.59 3.91 3.54 3.25 2.99 2.98 2.87 2.75 2.74 2.63 2.28 2.21 2.03 1.73 1.67 1.60 1.59 1.27 1.26 1.25 1.13 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:x P:z P:x P:z P:x P:y P:x P:x P:y P:x P:y P:z P:x P:z P:z P:x P:y P:x P:y P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 24 22 12 7 16 16 21 8 21 12 13 16 18 19 15 17 18 19 11 23 15 22 13 24 9 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.751 2.00 64 A 11.69 11.13 10.60 6.65 4.85 4.81 4.52 3.58 2.97 2.90 2.48 2.48 2.39 2.31 1.99 1.97 1.73 1.51 1.41 1.39 1.32 1.27 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:z P:y P:x P:x P:y P:x P:x P:z P:z P:z P:y P:z P:x P:x P:z P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 9 12 18 19 9 11 13 16 21 7 14 8 10 19 18 7 23 17 21 11 12 24 O O O O O O O O O O O O O O O O O O O O O O O -7.701 2.00 65 A 12.53 10.88 9.88 5.55 4.35 3.87 3.64 3.32 3.10 2.93 2.67 2.62 2.29 1.77 1.69 1.63 1.53 1.48 1.37 1.37 1.33 1.30 1.15 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:x P:y P:x P:y P:z P:z P:z P:y P:z P:z P:x P:x P:z P:y P:z P:z P:x P:x P:z P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 22 17 10 17 18 12 21 22 11 15 12 8 20 11 7 21 19 18 13 10 13 16 24 23 O O O O O O O O O O O O O O O O O O O O O O O O O -7.528 2.00 66 A 18.80 10.02 7.95 7.72 7.30 4.12 4.06 3.69 3.46 2.39 2.11 2.11 2.05 1.64 1.57 1.56 1.42 1.29 1.21 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:x P:x P:y P:x P:z P:z P:y P:x P:y P:x P:x P:z P:x P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 16 16 17 22 13 11 18 22 8 17 20 18 7 11 10 14 24 17 19 O O O O O O O O O O O O O O O O O O O O -7.503 2.00 67 A 12.93 11.60 10.53 6.05 3.96 3.79 3.41 2.96 2.91 2.79 2.71 2.62 1.99 1.88 1.86 1.74 1.54 1.38 1.32 1.23 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:y P:y P:y P:y P:x P:y P:y P:y P:z P:x P:z P:z P:y P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 15 15 8 16 9 24 18 22 24 23 8 11 21 11 7 23 17 17 13 12 O O O O O O O O O O O O O O O O O O O O O -7.401 2.00 68 A 23.86 23.26 8.82 4.66 3.04 3.04 2.85 2.58 2.55 2.43 2.18 1.64 1.40 1.35 1.20 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:z P:z P:x P:z P:z P:y P:x P:x P:z P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 14 14 21 23 10 8 9 15 19 15 24 11 7 11 20 O O O O O O O O O O O O O O O O -7.333 2.00 69 A 20.38 5.56 5.29 5.11 3.90 3.55 3.25 3.18 3.01 2.94 2.90 2.81 2.29 2.26 2.21 2.18 2.16 2.10 1.83 1.82 1.79 1.77 1.31 1.24 1.22 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:y P:x P:z P:y P:z P:y P:z P:y P:x P:z P:y P:z P:y P:x P:z P:z P:x P:y P:z P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 22 11 23 24 20 17 15 13 12 18 20 24 20 21 9 10 15 8 22 14 8 12 13 10 9 O O O O O O O O O O O O O O O O O O O O O O O O O O -7.309 2.00 70 A 41.66 5.80 5.61 5.38 4.95 3.27 2.47 2.32 1.99 1.89 1.86 1.45 1.18 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:x P:z P:z P:z P:x P:x P:z P:z P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 15 24 20 23 20 17 23 8 10 8 13 8 9 19 O O O O O O O O O O O O O O O -7.225 2.00 71 A 9.01 8.73 7.83 7.46 6.63 6.59 4.19 4.07 3.49 2.60 2.47 2.04 1.97 1.94 1.82 1.81 1.77 1.73 1.72 1.72 1.32 1.21 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:z P:y P:y P:z P:y P:y P:x P:y P:x P:z P:z P:x P:y P:z P:z P:y P:z P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 20 15 17 23 24 19 16 13 23 24 7 10 21 19 14 16 10 15 14 24 9 11 19 O O O O O O O O O O O O O O O O O O O O O O O O -7.159 2.00 72 A 9.06 8.18 7.14 6.18 5.04 4.57 3.68 3.61 3.40 3.29 3.27 3.26 2.56 2.52 2.40 2.30 2.14 2.09 2.03 1.97 1.47 1.33 1.31 1.20 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:z P:y P:x P:y P:x P:y P:z P:x P:x P:x P:z P:z P:x P:z P:x P:x P:z P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 9 14 10 7 19 19 8 24 21 23 20 15 8 14 9 21 15 12 11 12 14 23 9 11 O O O O O O O O O O O O O O O O O O O O O O O O O -7.091 2.00 73 A 11.24 10.11 9.79 6.86 6.78 6.55 4.40 4.32 3.24 3.17 2.78 2.71 2.65 2.08 1.80 1.65 1.58 1.54 1.32 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:z P:x P:x P:z P:x P:x P:y P:y P:z P:x P:x P:y P:y P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 20 11 23 13 19 21 8 24 15 13 9 19 10 12 11 23 16 20 7 O O O O O O O O O O O O O O O O O O O O -6.950 2.00 74 A 11.96 6.53 5.62 5.55 5.27 4.76 4.26 3.64 3.21 2.85 2.83 2.71 2.65 2.61 2.30 2.20 2.14 2.14 1.77 1.69 1.52 1.51 1.50 1.43 1.36 1.23 1.22 1.08 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:y P:y P:z P:z P:x P:x P:x P:y P:z P:x P:y P:x P:y P:z P:x P:x P:z P:x P:y P:z P:y P:z P:x P:x P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 22 18 22 11 16 16 10 16 12 20 24 22 17 19 18 18 23 14 24 15 7 8 24 9 9 23 11 9 21 12 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.877 2.00 75 A 12.51 11.40 7.92 7.25 6.67 6.05 4.42 3.93 3.28 2.36 2.10 1.99 1.97 1.94 1.89 1.68 1.63 1.60 1.52 1.45 1.21 1.19 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:z P:y P:z P:z P:x P:x P:x P:x P:z P:y P:x P:z P:z P:z P:y P:x P:z P:y P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 15 16 23 23 22 24 17 22 7 14 24 16 21 13 15 9 19 10 17 20 9 13 23 O O O O O O O O O O O O O O O O O O O O O O O O -6.834 2.00 76 A 10.79 8.45 8.13 8.13 7.86 4.65 4.26 4.09 3.97 3.87 3.80 3.55 3.48 2.71 2.07 1.98 1.61 1.55 1.48 1.45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:y P:x P:z P:z P:z P:z P:x P:y P:x P:y P:x P:z P:x P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 21 19 17 7 18 19 7 13 8 22 18 21 11 15 17 8 15 18 24 O O O O O O O O O O O O O O O O O O O O -6.779 2.00 77 A 9.14 6.13 5.64 5.18 4.70 4.59 4.19 3.67 3.62 3.59 3.58 2.84 2.84 2.77 2.73 2.29 2.12 2.07 1.85 1.76 1.73 1.66 1.48 1.38 1.29 1.23 1.22 1.12 1.07 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:z P:x P:z P:y P:x P:x P:x P:z P:y P:y P:x P:y P:z P:x P:z P:z P:y P:z P:y P:z P:x P:x P:x P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 21 23 7 13 12 18 22 18 9 16 14 14 19 13 8 11 19 17 18 23 15 7 9 24 23 10 15 13 14 22 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.702 2.00 78 A 12.01 10.24 7.59 4.68 4.41 4.38 3.57 3.43 2.95 2.88 2.74 2.71 2.64 2.52 2.47 2.24 2.19 2.14 2.08 1.95 1.84 1.82 1.70 1.41 1.17 1.17 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:x P:x P:y P:x P:z P:z P:x P:z P:y P:x P:y P:z P:x P:y P:z P:x P:x P:y P:x P:y P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 18 22 9 12 8 9 17 10 22 22 16 18 7 24 13 10 12 18 14 19 10 21 23 20 21 19 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.654 2.00 79 A 20.68 13.34 7.73 6.65 4.64 4.25 3.40 3.22 2.74 2.64 2.58 1.98 1.91 1.84 1.75 1.72 1.68 1.36 1.26 1.18 1.16 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:x P:y P:x P:z P:z P:y P:y P:y P:y P:y P:y P:x P:z P:y P:y P:x P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 18 15 17 17 9 9 12 8 17 18 12 22 10 20 20 23 7 11 8 23 10 14 O O O O O O O O O O O O O O O O O O O O O O O -6.639 2.00 80 A 13.35 7.02 5.93 5.71 5.58 4.87 4.57 4.34 4.07 3.66 3.64 3.22 3.19 3.08 3.01 2.80 2.07 1.86 1.50 1.42 1.35 1.21 1.21 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:z P:x P:y P:x P:y P:z P:x P:y P:x P:y P:y P:y P:x P:x P:x P:y P:z P:y P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 12 13 10 21 23 10 9 7 7 15 21 7 23 11 19 8 21 22 9 19 17 14 13 11 O O O O O O O O O O O O O O O O O O O O O O O O O -6.609 2.00 81 A 13.43 9.39 9.31 8.53 8.00 6.54 4.86 3.74 3.74 3.07 3.04 2.93 2.15 1.96 1.93 1.86 1.67 1.55 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:z P:x P:x P:x P:y P:x P:x P:x P:z P:z P:x P:y P:x P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 24 21 11 9 15 7 9 15 19 23 11 10 19 12 23 22 18 8 O O O O O O O O O O O O O O O O O O O -6.528 2.00 82 A 10.60 9.60 8.78 7.02 6.01 5.29 5.08 4.03 3.98 3.74 3.73 3.54 3.47 2.95 2.00 1.83 1.53 1.38 1.21 1.12 1.03 1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:z P:z P:y P:x P:x P:y P:x P:y P:y P:x P:y P:z P:z P:y P:z P:x P:x P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 21 11 23 8 19 9 7 9 23 8 24 7 12 8 21 11 19 7 22 10 15 18 23 O O O O O O O O O O O O O O O O O O O O O O O O -6.503 2.00 83 A 24.65 17.90 15.30 9.03 8.46 2.71 1.89 1.74 1.73 1.69 1.64 1.48 1.46 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:x P:z P:x P:z P:y P:x P:x P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 15 23 15 23 15 21 18 24 24 22 23 12 9 O O O O O O O O O O O O O O -6.436 2.00 84 A 11.51 8.02 6.88 6.48 6.06 5.41 5.01 4.34 4.25 3.93 3.73 3.60 3.05 2.35 2.35 2.22 2.22 2.17 2.04 1.94 1.55 1.18 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:y P:x P:z P:x P:x P:y P:x P:y P:x P:y P:z P:y P:z P:x P:z P:z P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 8 11 18 22 11 19 8 9 11 24 15 17 7 15 10 18 9 22 22 24 7 12 21 O O O O O O O O O O O O O O O O O O O O O O O O -6.392 2.00 85 A 14.58 12.97 8.45 5.32 4.99 4.98 4.78 3.92 3.53 2.84 2.77 2.76 2.52 2.27 2.18 1.97 1.43 1.35 1.34 1.25 1.12 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:y P:z P:x P:x P:y P:z P:y P:x P:z P:x P:x P:z P:y P:y P:z P:z P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 12 24 12 10 10 8 10 8 18 17 22 22 18 23 8 11 22 16 19 18 17 13 O O O O O O O O O O O O O O O O O O O O O O O -6.189 2.00 86 A 32.07 20.31 18.77 9.86 7.19 6.90 3.96 1 1 1 1 1 1 1 P:y P:z P:z P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 19 21 19 21 21 19 O O O O O O O -6.147 2.00 87 A 27.33 22.73 5.26 4.95 4.62 4.09 3.35 3.24 3.08 3.07 2.64 2.03 1.94 1.39 1.21 1.21 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:z P:y P:z P:x P:y P:y P:z P:y P:x P:x P:z P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 19 12 21 13 11 7 8 21 7 21 19 7 13 8 19 12 12 O O O O O O O O O O O O O O O O O O -5.989 2.00 88 A 24.68 13.29 10.18 7.26 6.46 5.96 4.97 4.75 4.27 4.25 2.77 2.14 2.09 1.53 1.40 1.34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x P:y P:x P:x P:z P:x P:y P:y P:y P:z P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 7 21 9 13 13 10 9 11 7 21 10 11 10 19 11 O O O O O O O O O O O O O O O O -1.118 0.00 89 A 25.94 8.91 7.29 5.99 4.79 4.12 3.68 3.63 2.79 2.63 2.42 1.97 1.94 1.88 1.72 1.29 1.19 1.17 1.03 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 D:z2 D:x2-y2 D:yz P:z P:y D:z2 D:yz P:y D:z2 P:y D:xy P:z D:xz P:y P:z D:xz P:z P:x P:z -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 0.00 1.33 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 25 25 25 12 9 27 27 12 25 11 25 10 27 22 18 26 17 11 22 Mo Mo Mo O O Mo Mo O Mo O Mo O Mo O O Mo O O O -1.096 0.00 90 A 19.02 15.59 8.58 6.19 5.17 5.08 4.73 4.71 3.94 2.55 2.55 2.17 1.83 1.78 1.53 1.33 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 D:xy D:x2-y2 D:xy D:yz P:y P:x D:xz P:y P:y D:x2-y2 D:xy P:x P:z P:y D:x2-y2 P:x -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 4.032 4.032 -9.877 -9.877 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 0.00 0.00 1.33 1.33 1.33 1.00 1.33 25 27 27 27 17 18 25 11 9 27 25 12 18 18 25 22 Mo Mo Mo Mo O O Mo O O Mo Mo O O O Mo O -0.663 0.00 91 A 19.83 9.49 6.20 5.90 5.04 4.74 4.56 4.12 3.19 2.69 2.68 2.56 1.73 1.59 1.53 1.47 1.14 1.09 1.07 1.04 1.03 1.02 1.02 1.01 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xz P:z D:yz D:x2-y2 D:yz P:y P:z D:z2 D:x2-y2 D:xy D:xz P:y P:y P:y P:z D:xy P:y D:xz P:x P:z P:z P:x P:y -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 4.032 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 0.00 1.00 1.00 0.00 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 27 27 18 27 25 25 22 17 27 27 25 27 11 17 12 12 27 18 25 22 22 9 16 9 Mo Mo O Mo Mo Mo O O Mo Mo Mo Mo O O O O Mo O Mo O O O O O -0.614 0.00 92 A 18.92 13.55 6.41 4.74 4.30 4.12 3.82 3.36 3.11 2.84 2.83 2.51 2.13 2.11 1.82 1.47 1.32 1.18 1.08 1.04 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 D:xy D:z2 P:y P:z D:x2-y2 D:xy D:yz P:x 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12 25 9 28 17 18 27 26 9 11 26 25 18 10 25 Mo Mo Mo Mo Mo O Mo O O Mo O Mo O O Mo Mo O O Mo Mo O O Mo -0.243 0.00 94 A 31.51 7.77 6.96 6.71 6.27 5.18 4.91 4.44 3.35 1.69 1.35 1.28 1.18 1.13 1 1 1 2 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 P:x D:xz P:z D:yz P:x P:z D:z2 P:y D:yz P:y P:y P:x -3.809 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 1.00 1.00 1.33 0.00 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 26 26 15 26 24 26 23 8 25 23 25 8 12 8 Mo Mo O Mo O Mo O O Mo O Mo O O O -0.146 0.00 95 A 21.70 18.29 7.43 7.11 5.31 4.92 4.35 4.20 3.71 3.28 2.22 1.96 1.79 1 1 1 1 1 1 1 2 2 1 1 1 1 D:xy D:yz P:y P:y P:x P:z D:x2-y2 D:xy D:yz D:z2 P:z P:x D:xy -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 4.032 4.032 -3.809 -9.877 -9.877 -3.809 1.00 1.00 1.33 1.33 1.33 1.33 1.00 0.00 0.00 1.00 1.33 1.33 1.00 26 26 24 15 8 23 26 26 26 26 8 23 25 Mo Mo O O O O Mo Mo Mo Mo O O Mo 0.110 0.00 96 A 46.42 9.12 9.07 7.40 6.42 5.77 3.16 2.69 2.05 1.62 1 2 1 1 1 1 2 3 3 2 D:xy D:xy P:x P:y P:x P:y S S S S -3.809 4.032 -9.877 -9.877 -9.877 -9.877 -4.066 1.117 1.117 -4.066 1.00 0.00 1.33 1.33 1.33 1.33 1.00 0.00 0.00 1.00 28 28 19 7 21 13 26 28 26 28 Mo Mo O O O O Mo Mo Mo Mo 0.209 0.00 97 A 31.94 9.06 6.89 6.36 6.36 4.88 4.73 4.01 4.00 3.92 3.02 2.98 2.76 2.11 1.73 -1.72 1.54 -1.24 1.20 -1.15 1.09 1.03 1 3 2 3 2 3 2 1 1 1 1 3 2 1 1 2 1 2 1 2 1 1 D:z2 S S S D:z2 S S P:z P:z P:z P:z S S P:x P:y S P:y S P:x S D:z2 D:xy -3.809 1.117 -4.066 1.117 4.032 1.117 -4.066 -9.877 -9.877 -9.877 -9.877 1.117 -4.066 -9.877 -9.877 2.836 -9.877 2.836 -9.877 2.836 -3.809 -3.809 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.33 1.33 1.33 1.33 0.00 1.00 1.33 1.33 0.00 1.33 0.00 1.33 0.00 1.00 1.00 28 26 26 27 28 28 27 13 19 21 7 25 28 7 21 3 19 2 13 5 25 28 Mo Mo Mo Mo Mo Mo Mo O O O O Mo Mo O O H O H O H Mo Mo 0.236 0.00 98 A 15.90 15.89 13.75 11.90 9.35 8.98 6.51 4.97 -3.22 3.18 2.50 -2.36 2.11 1.86 1.54 1.36 -1.36 1.36 -1.33 -1.31 -1.17 1.13 1.08 3 1 3 2 3 3 2 2 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 S D:z2 S S S S S S S D:z2 D:xy S P:z P:z P:z P:z S P:y S S S P:y P:x 1.117 -3.809 1.117 -4.066 1.117 1.117 -4.066 -4.066 2.836 4.032 -3.809 2.836 -9.877 -9.877 -9.877 -9.877 2.836 -9.877 -6.641 2.836 -6.641 -9.877 -9.877 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.33 1.33 1.33 1.33 0.00 1.33 1.00 0.00 1.00 1.33 1.33 26 28 28 26 27 25 28 27 3 28 28 2 19 13 21 7 6 21 3 5 2 19 7 Mo Mo Mo Mo Mo Mo Mo Mo H Mo Mo H O O O O H O H H H O O 0.416 0.00 99 A 21.90 21.42 7.32 6.89 5.87 5.47 5.01 4.91 4.51 2.94 2.80 1.97 1.51 1.48 1.11 1 1 1 3 1 1 1 1 2 2 1 1 1 2 2 D:xz D:yz P:z S P:z P:x P:z D:x2-y2 S D:xz P:x P:x S D:yz D:x2-y2 -3.809 -3.809 -9.877 1.117 -9.877 -9.877 -9.877 -3.809 -4.066 4.032 -9.877 -9.877 -6.641 4.032 4.032 1.00 1.00 1.33 0.00 1.33 1.33 1.33 1.00 1.00 0.00 1.33 1.33 1.00 0.00 0.00 27 27 17 27 16 22 22 27 27 27 17 16 2 27 27 Mo Mo O Mo O O O Mo Mo Mo O O H Mo Mo 0.510 0.00 100 A 30.99 26.03 25.68 23.44 -2.68 -2.00 -1.62 -1.45 1.43 -1.37 -1.13 3 2 3 2 2 2 2 1 1 2 2 S S S S S S P:y S D:x2-y2 P:y P:y 1.117 -4.066 1.117 -4.066 2.836 2.836 -0.074 -6.641 -3.809 -0.074 -0.074 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 27 26 26 27 2 5 25 2 27 28 26 Mo Mo Mo Mo H H Mo H Mo Mo Mo 0.677 0.00 101 A 36.10 31.90 13.82 11.82 -3.35 3.12 2.97 2.52 -2.32 2.18 1.04 -1.02 2 3 3 2 2 3 2 2 2 3 1 2 S S S S P:x S S S P:x S D:xz P:z -4.066 1.117 1.117 -4.066 -0.074 1.117 -4.066 -4.066 -0.074 1.117 -3.809 -0.074 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 28 28 25 25 28 27 26 27 25 26 28 28 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 1.097 0.00 102 A 40.54 33.53 10.46 10.04 -3.72 -3.68 3.46 3.21 -2.30 -2.21 1.98 1.93 1.89 1.45 -1.38 -1.36 -1.29 -1.22 1.19 3 2 2 2 2 2 2 3 2 2 1 1 3 1 1 2 1 2 1 S S S S P:y P:y S S S S D:x2-y2 D:yz S D:x2-y2 S D:x2-y2 S S D:x2-y2 1.117 -4.066 -4.066 -4.066 -0.074 -0.074 -4.066 1.117 2.836 2.836 -3.809 -3.809 1.117 -3.809 -6.641 4.032 -6.641 2.836 -3.809 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 25 25 26 27 27 26 28 28 4 6 25 27 27 26 6 25 4 2 28 Mo Mo Mo Mo Mo Mo Mo Mo H H Mo Mo Mo Mo H Mo H H Mo 1.148 0.00 103 A 21.48 11.00 6.06 5.74 5.42 4.09 3.92 3.49 3.01 2.67 2.56 2.34 1.75 1.74 1.49 1.23 1.21 1.20 1.16 1.05 1.00 1 1 1 1 2 1 1 1 3 1 1 1 1 1 2 1 1 1 1 1 1 D:xy D:yz D:x2-y2 P:y S D:x2-y2 D:xy P:y S P:y D:yz P:y P:x S P:y P:z P:x P:z P:x D:x2-y2 S -3.809 -3.809 -3.809 -9.877 -4.066 -3.809 -3.809 -9.877 1.117 -9.877 -3.809 -9.877 -9.877 -26.243 -0.074 -9.877 -9.877 -9.877 -9.877 -3.809 -6.641 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 0.00 1.33 1.00 1.33 1.33 2.00 0.00 1.33 1.33 1.33 1.33 1.00 1.00 26 26 26 23 25 25 27 8 25 24 25 15 8 8 26 12 17 11 24 27 3 Mo Mo Mo O Mo Mo Mo O Mo O Mo O O O Mo O O O O Mo H 1.420 0.00 104 A 12.42 12.15 10.52 8.35 7.26 4.18 3.61 2.83 2.67 2.17 2.13 2.12 2.03 1.99 1.91 1.63 1.56 1.25 1.21 1.20 1.18 1.15 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 2 3 1 2 1 1 1 1 1 2 1 2 1 D:xz D:z2 D:x2-y2 D:xy P:x P:y P:z D:xy P:x P:y P:x P:x S D:z2 P:y P:x P:z D:yz D:yz P:z S P:y S S -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -0.074 1.117 -3.809 -0.074 -9.877 -9.877 -3.809 -3.809 -9.877 2.836 -9.877 -4.066 -6.641 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 0.00 1.00 0.00 1.33 1.33 1.00 1.00 1.33 0.00 1.33 1.00 1.00 27 27 27 27 17 17 22 26 22 22 16 27 27 26 27 18 17 28 26 18 5 18 28 5 Mo Mo Mo Mo O O O Mo O O O Mo Mo Mo Mo O O Mo Mo O H O Mo H 1.487 0.00 105 A 38.37 8.12 6.95 4.79 3.80 3.77 3.50 2.97 2.87 2.54 2.33 2.28 1.57 1.53 1.17 1.09 1.06 1.02 -1.02 1.01 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 D:z2 D:x2-y2 P:z P:x S S S P:z S P:z P:x P:z P:x S P:z P:y P:z P:x P:z S -3.809 -3.809 -9.877 -9.877 2.836 -6.641 2.836 -9.877 -6.641 -9.877 -9.877 -9.877 -9.877 2.836 -0.074 -9.877 10.312 -9.877 -0.074 -26.243 1.00 1.00 1.33 1.33 0.00 1.00 0.00 1.33 1.00 1.33 1.33 1.33 1.33 0.00 0.00 1.33 0.00 1.33 0.00 2.00 26 26 15 24 1 1 3 24 3 8 15 23 23 4 26 15 15 8 25 15 Mo Mo O O H H H O H O O O O H Mo O O O Mo O 1.638 0.00 106 A 16.30 8.31 7.89 5.78 4.35 4.02 3.98 3.54 3.05 2.61 2.39 2.24 2.15 1.81 1.63 1.40 1.29 1.25 1.23 1.22 1.22 1.07 1.06 1.06 1.03 -1.03 -1.00 1 1 1 1 1 1 1 1 1 1 3 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 D:xz D:x2-y2 D:yz D:xz P:x D:x2-y2 P:x P:x P:x P:x S S D:xz P:x D:x2-y2 S S P:y P:z D:yz P:x D:xy D:x2-y2 D:xz D:z2 P:x P:x -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 1.117 -4.066 -3.809 -0.074 -3.809 2.836 -26.243 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 10.312 10.312 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 0.00 1.00 1.00 0.00 1.00 0.00 2.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 0.00 0.00 28 28 28 25 7 26 21 13 11 19 25 28 26 28 25 2 13 21 21 25 24 26 27 27 26 19 21 Mo Mo Mo Mo O Mo O O O O Mo Mo Mo Mo Mo H O O O Mo O Mo Mo Mo Mo O O 1.694 0.00 107 A 19.27 14.59 9.20 5.89 5.36 4.80 4.31 3.79 3.49 2.46 2.34 2.34 2.21 1.99 1.80 1.46 1.33 1.30 1.05 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 D:x2-y2 D:xz D:yz P:x P:z D:yz P:z D:z2 P:x P:x P:x P:x P:z P:z P:y D:x2-y2 P:y P:z S -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -0.074 -9.877 -0.074 -9.877 -9.877 -3.809 -9.877 -9.877 2.836 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.33 0.00 1.33 0.00 1.33 1.33 1.00 1.33 1.33 0.00 26 26 26 24 15 28 23 26 23 15 26 8 26 24 23 28 21 8 2 Mo Mo Mo O O Mo O Mo O O Mo O Mo O O Mo O O H 1.890 0.00 108 A 11.92 11.47 10.18 10.10 9.73 7.99 7.34 6.93 -6.03 5.93 4.93 4.88 4.55 3.90 3.86 -3.32 -2.70 -2.59 2.07 1.75 1.47 -1.40 1.39 1.37 1.31 1.30 1.16 -1.11 -1.04 -1.00 2 2 2 2 2 1 1 1 2 1 2 1 1 1 1 2 2 2 1 2 1 2 2 1 1 1 1 2 2 2 S S S S S S D:xz S P:z S S S D:yz S D:z2 P:x P:z P:y S P:x P:y D:z2 P:z P:x P:z P:x P:y D:yz P:z P:z 2.836 2.836 2.836 2.836 2.836 -6.641 -3.809 -6.641 -0.074 -6.641 2.836 -6.641 -3.809 -6.641 -3.809 -0.074 -0.074 -0.074 -6.641 -0.074 -9.877 4.032 -0.074 -9.877 -9.877 -9.877 -9.877 4.032 10.312 10.312 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 1.33 1.33 1.33 1.33 0.00 0.00 0.00 2 5 3 6 4 2 28 3 25 5 1 6 28 4 26 25 27 25 1 28 19 25 28 7 15 13 21 27 16 10 H H H H H H Mo H Mo H H H Mo H Mo Mo Mo Mo H Mo O Mo Mo O O O O Mo O O 1.915 0.00 109 A 22.30 13.56 7.03 5.11 4.32 4.31 3.95 3.26 3.15 2.99 2.93 2.33 2.23 2.12 2.04 -1.97 1.83 1.75 1.67 1.64 1.57 1.42 1.20 1.03 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 D:xz D:yz D:x2-y2 P:y S S P:x S S P:z P:z D:x2-y2 S S P:y P:z S P:x P:y D:z2 P:y S P:x P:x -3.809 -3.809 -3.809 -9.877 2.836 2.836 -9.877 -6.641 2.836 -9.877 -9.877 -3.809 -6.641 -6.641 -9.877 -0.074 2.836 -9.877 -9.877 -3.809 -9.877 2.836 -9.877 -9.877 1.00 1.00 1.00 1.33 0.00 0.00 1.33 1.00 0.00 1.33 1.33 1.00 1.00 1.00 1.33 0.00 0.00 1.33 1.33 1.00 1.33 0.00 1.33 1.33 28 28 28 21 6 1 7 3 3 7 21 26 6 1 19 25 2 13 7 26 13 4 24 19 Mo Mo Mo O H H O H H O O Mo H H O Mo H O O Mo O H O O 2.010 0.00 110 A 33.01 19.59 7.09 7.04 6.01 4.57 3.48 2.67 2.13 1.62 1.60 1.54 1.24 1.21 -1.09 -1.03 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 D:x2-y2 D:yz P:y P:z P:z P:z P:z P:z P:y P:y P:y P:y D:z2 S P:z P:z -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -0.074 -9.877 -9.877 -9.877 -9.877 -0.074 -3.809 -26.243 10.312 10.312 1.00 1.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 0.00 1.00 2.00 0.00 0.00 28 28 19 19 7 13 28 21 21 13 7 28 27 19 13 21 Mo Mo O O O O Mo O O O O Mo Mo O O O 2.080 0.00 111 A 11.06 6.06 5.24 4.61 4.48 3.99 3.97 3.66 3.64 3.61 3.05 2.98 2.69 2.62 2.23 1.95 1.91 1.83 1.75 1.75 1.61 1.61 1.55 1.54 -1.50 1.47 1.38 1.29 1.10 1.06 1.05 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 3 1 1 2 2 1 2 1 1 1 1 D:xy D:yz D:z2 D:yz D:yz P:y S P:y S D:xy S D:x2-y2 S P:x S S P:y P:x S D:x2-y2 S S D:xz P:z P:x S D:x2-y2 S S S D:xz P:y -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -6.641 -9.877 -6.641 -3.809 -4.066 -3.809 -6.641 -9.877 -6.641 2.836 -9.877 -9.877 2.836 -3.809 2.836 1.117 -3.809 -9.877 -0.074 2.836 -3.809 2.836 -6.641 -26.243 -3.809 -9.877 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.00 0.00 1.33 1.33 0.00 1.00 0.00 0.00 1.00 1.33 0.00 0.00 1.00 0.00 1.00 2.00 1.00 1.33 27 27 27 25 26 18 3 8 2 26 25 25 6 18 5 2 23 17 6 28 5 25 27 9 25 4 27 3 4 12 25 22 Mo Mo Mo Mo Mo O H O H Mo Mo Mo H O H H O O H Mo H Mo Mo O Mo H Mo H H O Mo O 2.626 0.00 112 A -9.84 9.66 9.66 8.99 8.94 8.44 6.41 5.79 4.73 4.71 4.55 4.45 3.63 3.43 2.85 -2.49 2.33 -1.97 1.94 1.85 1.62 1.61 -1.33 1.21 1.18 1.17 1.11 -1.05 2 1 2 2 1 1 1 2 2 1 1 1 1 1 2 3 1 3 1 1 1 1 2 2 1 1 1 2 S D:xz S S S S S S S D:xz D:xy P:x S D:z2 S S D:yz S P:x P:y D:yz D:xy P:z P:y P:y P:y D:yz S -4.066 -3.809 2.836 2.836 -6.641 -6.641 -6.641 2.836 2.836 -3.809 -3.809 -9.877 -6.641 -3.809 2.836 1.117 -3.809 1.117 -9.877 -9.877 -3.809 -3.809 -0.074 -0.074 -9.877 -9.877 -3.809 26.213 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.33 1.00 1.00 0.00 0.00 1.00 0.00 1.33 1.33 1.00 1.00 0.00 0.00 1.33 1.33 1.00 0.00 25 25 6 4 6 3 4 3 1 28 27 13 1 27 2 25 28 28 11 18 27 25 25 27 22 13 26 10 Mo Mo H H H H H H H Mo Mo O H Mo H Mo Mo Mo O O Mo Mo Mo Mo O O Mo O 2.808 0.00 113 A 24.26 18.16 16.83 12.02 9.20 4.01 2.92 2.61 -2.32 1.84 1.84 1.82 -1.73 1.66 1.65 -1.60 1.44 1.30 1.29 -1.27 1.24 -1.07 1.05 2 1 2 1 1 1 1 2 2 2 1 2 2 1 1 1 1 1 2 1 1 2 2 S S S S D:yz S P:y D:z2 P:y P:x D:xy S S D:xy D:x2-y2 S P:x P:y S S D:yz S D:xz 2.836 -6.641 2.836 -6.641 -3.809 -6.641 -9.877 4.032 -0.074 -0.074 -3.809 -4.066 -4.066 -3.809 -3.809 -6.641 -9.877 -9.877 2.836 -6.641 -3.809 2.836 4.032 0.00 1.00 0.00 1.00 1.00 1.00 1.33 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 0.00 1.00 1.00 0.00 0.00 5 5 1 1 25 3 12 26 27 25 27 25 27 25 27 6 9 8 3 4 26 6 27 H H H H Mo H O Mo Mo Mo Mo Mo Mo Mo Mo H O O H H Mo H Mo 3.048 0.00 114 A 20.11 20.04 11.60 11.45 10.25 8.07 -6.70 4.98 3.31 -3.23 -3.13 3.00 2.89 2.50 -2.50 2.22 1.85 1.80 1.73 1.67 -1.45 -1.39 1.22 1.20 1.20 -1.19 1.19 -1.16 1.13 1.05 -1.03 -1.00 1.00 2 1 1 1 2 1 2 2 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 2 1 S S D:x2-y2 S S D:yz S D:yz P:y P:y P:z D:yz P:z S P:x P:y D:xy D:xy D:x2-y2 D:yz S S S S P:z D:xy P:x S P:y S P:y P:y D:xy 2.836 -6.641 -3.809 -6.641 2.836 -3.809 -4.066 4.032 -9.877 -0.074 -0.074 -3.809 -9.877 1.117 -0.074 -9.877 -3.809 4.032 4.032 -3.809 -6.641 -4.066 -4.066 2.836 -9.877 4.032 -0.074 26.213 -0.074 -4.066 10.312 10.312 -3.809 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.33 0.00 0.00 1.00 1.33 0.00 0.00 1.33 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 2 2 25 1 1 25 27 27 12 27 27 27 12 27 25 8 26 26 25 28 6 25 26 3 11 25 26 16 28 28 14 9 28 H H Mo H H Mo Mo Mo O Mo Mo Mo O Mo Mo O Mo Mo Mo Mo H Mo Mo H O Mo Mo O Mo Mo O O Mo 3.261 0.00 115 A 16.88 11.26 10.54 9.58 -7.79 7.21 4.84 4.84 4.81 4.22 3.58 3.56 -3.53 3.42 3.07 2.65 2.16 2.10 -1.95 1.71 1.65 1.61 1.51 1.46 1.46 1.41 -1.40 1.36 -1.32 1.14 1.11 1.07 1.07 -1.07 1.07 1 2 2 1 2 1 1 2 1 1 2 2 3 2 1 2 3 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 2 2 1 D:xz S S S S S P:x S D:x2-y2 P:x P:x D:xz S S S D:x2-y2 S S P:x D:z2 P:x P:z D:z2 D:xz P:z D:xy P:z S P:x P:z D:xy D:x2-y2 P:x P:z P:y -3.809 2.836 2.836 -6.641 -4.066 -6.641 -9.877 2.836 -3.809 -9.877 -0.074 4.032 1.117 2.836 -6.641 4.032 1.117 -4.066 10.312 -3.809 -9.877 -9.877 -3.809 -3.809 -0.074 -3.809 10.312 -6.641 10.312 -9.877 -3.809 4.032 -0.074 -0.074 -9.877 1.00 0.00 0.00 1.00 1.00 1.00 1.33 0.00 1.00 1.33 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.33 1.33 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.33 1.00 0.00 0.00 0.00 1.33 25 2 3 2 25 3 11 4 25 9 25 28 25 6 4 28 28 26 9 25 13 10 27 28 26 27 10 6 21 11 25 27 28 27 10 Mo H H H Mo H O H Mo O Mo Mo Mo H H Mo Mo Mo O Mo O O Mo Mo Mo Mo O H O O Mo Mo Mo Mo O 3.645 0.00 116 A 15.07 10.14 8.74 8.47 7.25 7.02 -6.65 6.57 5.44 4.85 4.36 3.62 3.30 3.28 -2.81 2.22 2.22 2.14 2.07 1.91 1.88 1.77 1.72 -1.55 1.47 1.43 1.41 -1.33 1.32 -1.31 1.31 1.26 -1.24 1.24 1.16 -1.06 1.02 -1.00 2 1 1 2 2 1 2 2 2 2 2 1 1 2 2 3 1 2 1 2 1 1 1 2 2 1 2 2 2 2 1 1 1 2 2 2 1 2 S S S S D:x2-y2 S S P:y S D:z2 S D:xy D:yz P:y P:y S D:yz D:x2-y2 D:x2-y2 D:z2 P:y S P:y P:y S S P:z P:z P:z D:yz D:xz P:z S S P:x S D:z2 P:y 2.836 -6.641 -6.641 2.836 4.032 -6.641 -4.066 -0.074 2.836 4.032 2.836 -3.809 -3.809 -0.074 -0.074 1.117 -3.809 4.032 -3.809 4.032 -9.877 -6.641 -9.877 10.312 -4.066 -6.641 -0.074 -0.074 -0.074 4.032 -3.809 -9.877 -6.641 2.836 -0.074 26.213 -3.809 -0.074 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.33 1.00 1.33 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.33 1.00 0.00 0.00 0.00 1.00 0.00 5 5 1 1 26 3 26 28 3 25 2 27 25 27 26 26 27 27 25 28 18 2 12 14 27 6 27 25 28 25 25 12 4 6 27 17 27 25 H H H H Mo H Mo Mo H Mo H Mo Mo Mo Mo Mo Mo Mo Mo Mo O H O O Mo H Mo Mo Mo Mo Mo O H H Mo O Mo Mo 3.731 0.00 117 A 13.99 11.34 8.36 8.08 7.74 7.61 6.78 5.91 5.89 5.30 4.41 3.98 3.74 3.42 2.96 -2.80 -2.66 2.52 2.51 2.40 -2.35 -2.28 -2.07 2.04 -1.72 -1.62 -1.61 1.47 1.39 -1.34 1.26 -1.20 -1.18 1.17 -1.11 -1.00 2 1 2 2 2 2 1 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 S S D:xy D:yz S S S D:xy S S P:x D:x2-y2 S D:yz D:z2 P:y S P:z D:yz D:xz S P:x P:x D:xy S S S P:x P:y P:y S P:y P:y D:xz P:z P:y 2.836 -6.641 4.032 4.032 2.836 2.836 -6.641 4.032 -6.641 2.836 -0.074 4.032 -6.641 4.032 4.032 10.312 -6.641 -0.074 4.032 4.032 2.836 10.312 10.312 4.032 2.836 -4.066 -6.641 -0.074 -0.074 10.312 -4.066 10.312 10.312 4.032 10.312 10.312 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 6 6 25 27 2 4 2 26 4 3 26 26 3 25 25 11 1 27 26 27 1 12 23 27 5 27 5 27 26 14 28 10 9 25 9 23 H H Mo Mo H H H Mo H H Mo Mo H Mo Mo O H Mo Mo Mo H O O Mo H Mo H Mo Mo O Mo O O Mo O O 4.102 0.00 118 A 8.62 8.60 7.51 6.66 5.15 4.85 4.84 4.58 4.50 4.03 3.77 3.35 3.29 3.24 3.05 3.04 2.98 2.84 2.64 2.63 2.49 2.18 -2.07 1.86 -1.82 1.73 1.64 -1.63 -1.55 1.31 -1.15 -1.13 -1.00 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 P:y D:xy D:z2 S D:yz D:xy P:x P:x S D:x2-y2 P:z S S D:yz D:xz S S D:xz D:xy S D:yz S P:y P:x S D:yz P:z P:x P:x P:y S P:z P:y -0.074 4.032 4.032 -4.066 4.032 4.032 -0.074 -0.074 -4.066 4.032 -0.074 2.836 -4.066 4.032 4.032 2.836 -6.641 4.032 4.032 1.117 4.032 -6.641 10.312 -0.074 26.213 -3.809 -0.074 10.312 10.312 -0.074 26.213 10.312 10.312 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 25 27 26 25 27 26 27 25 25 26 5 28 26 25 4 4 26 28 26 27 5 11 28 21 25 28 9 10 25 15 24 20 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo Mo Mo H H Mo Mo Mo Mo H O Mo O Mo Mo O O Mo O O O 4.284 0.00 119 A 16.66 10.03 8.24 7.80 7.74 4.95 4.46 3.87 3.66 3.41 3.28 2.65 -2.07 2.07 2.06 2.03 1.97 1.93 1.90 1.80 1.65 1.54 -1.51 1.42 1.40 1.37 -1.36 1.27 -1.23 1.22 -1.19 1.15 -1.08 1.06 -1.02 1.02 1.02 1.01 1.01 -1.00 2 3 2 2 2 2 2 2 2 2 2 2 2 2 4 2 2 1 3 2 2 2 2 2 2 2 2 4 2 1 2 2 2 1 2 4 1 1 1 1 S S S P:y S D:x2-y2 D:z2 D:z2 D:yz D:z2 P:z P:z P:z D:x2-y2 S P:y S S S P:x S D:z2 P:z D:yz S D:xz S S P:y D:xz P:z D:yz S S P:z S S P:z P:z S -4.066 1.117 -4.066 -0.074 -4.066 4.032 4.032 4.032 4.032 4.032 -0.074 -0.074 10.312 4.032 11.589 -0.074 2.836 -6.641 1.117 -0.074 2.836 4.032 10.312 4.032 -4.066 4.032 26.213 11.589 10.312 -3.809 10.312 4.032 26.213 -6.641 10.312 11.589 -6.641 -9.877 -9.877 -6.641 1.00 0.00 1.00 0.00 1.00 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 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.33 1.33 1.00 26 26 28 28 25 27 26 25 28 28 28 25 10 25 26 27 4 4 28 27 6 27 15 25 27 28 19 25 8 25 11 27 24 6 9 28 1 15 9 2 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo Mo H H Mo Mo H Mo O Mo Mo Mo O Mo O Mo O Mo O H O Mo H O O H Sep05-2023 20:38:22 Nodes: 1 Procs: 1 Sep05-2023 20:38:22 Nodes: 1 Procs: 1 0 Sep05-2023 20:38:24 Nodes: 1 Procs: 1 Sep05-2023 20:38:24 Nodes: 1 Procs: 1 Hydrogen (TZP) 0 Sep05-2023 20:38:24 Nodes: 1 Procs: 1 Sep05-2023 20:38:25 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 20:38:26 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6