NOSYM -5 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 20:41:25 Molybdenum (TZP, 3d frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 671.7492 AuxInfo=1/1/N:4;20;22;18;3;21;7;11;12;17;23;5;6;8;9;10;13;14;15;16;19;24/rA:29nHHOMoO1O1OO1O1O3OOO1O1O1O1OMoO1MoOMoOO1HHHHH/rB:;s1;;;s4;s4;s4;s4;s4;;;;;;;;s5s10s11s12;;s13s14s15;s2s20;s3s10s16s17s19;s18;s18;s7;s17;s12;s11;s23;/rC:5.5176,-5.7264,-3.4049;3.1325,-8.8698,.0693;6.1077,-6.2381,-2.7814;1.8954,-7.2392,-3.0694;1.5827,-4.7765,-3.1597;2.7767,-6.968,-4.6478;1.2198,-6.6344,-1.1194;.2158,-7.5092,-3.6197;2.5008,-8.8017,-2.5114;3.5457,-5.9875,-2.2014;4.3419,-4.903,-4.4505;1.9788,-2.3326,-2.5677;4.0032,-11.4006,-2.1585;1.1043,-11.3677,-1.7822;2.7996,-12.7185,.0701;5.7893,-8.299,-1.0216;3.4908,-7.3281,.0515;3.2047,-3.9445,-3.0739;5.8391,-5.6256,.0319;2.6895,-11.266,-.9626;2.8321,-9.8285,.3208;5.0413,-6.6944,-1.1321;3.5737,-2.5587,-4.5205;4.2073,-3.4816,-1.6848;1.2742,-5.6604,-1.2013;2.6146,-6.9906,-.3459;2.5931,-1.5999,-2.3635;3.8057,-5.7726,-4.5735;4.1297,-3.0868,-5.1346;/R:/0/N:22,4,18,3,17,16,19,7,6,8,9,11,12,23,5,24,10;20,21,13,14,15/E:(4,5)(6,7)(9,10,11)(12,13,14)(15,16);(3,4,5)/CRV:6.1,7.1,9.1,10.1,11.1,15.1,16.1,17.3;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 20:41:23 1 1 Hydrogen TZP t21.O ADF 2019 Sep05-2023 20:41:24 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Sep05-2023 20:41:21 1 1 Molybdenum TZP 3d 161.07 12.30 176.35 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 -7.012 -6.929 -6.860 -6.840 -6.807 -6.796 -6.671 -6.525 -6.487 -6.206 -1.934 -1.618 -1.425 -1.241 -0.942 -0.770 -0.754 -0.736 -0.614 -0.303 A A A A A A A A A A A A A A A A A A A A 0.00000000034299 0.00014052167350 0.00010199452538 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 29 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 H 0.3227 0.3510 -0.9218 2.3616 -0.9604 -0.9717 -0.9468 -0.9092 -0.8639 -1.1500 -0.9476 -0.8661 -0.9169 -0.9262 -0.9213 -0.8419 -0.9483 2.4827 -0.8717 2.2094 -0.9277 2.3781 -0.8644 -0.8539 0.2849 0.3495 0.2628 0.3189 0.2883 0.5289 0.4854 1.8695 2.0079 1.9565 1.9473 1.8827 1.9529 1.9794 1.9419 1.8861 1.8767 1.9595 1.9580 1.9561 1.9626 1.8732 1.9787 1.9602 2.0072 1.8726 1.9964 1.8823 1.9652 0.5985 0.4929 0.6281 0.5121 0.5914 0.1483 0.1636 5.0251 6.0867 4.9764 4.9983 5.0333 4.9311 4.8533 5.1819 5.0297 4.9591 4.9306 4.9422 4.9390 4.8511 5.0461 6.0868 4.8831 6.1855 5.0305 6.1103 4.9492 4.8590 0.1167 0.1576 0.1091 0.1691 0.1204 0.0000 0.0000 0.0272 3.5438 0.0274 0.0262 0.0308 0.0251 0.0311 0.0262 0.0318 0.0302 0.0268 0.0261 0.0262 0.0282 0.0291 3.4517 0.0285 3.5978 0.0245 3.5152 0.0330 0.0297 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 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 29 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 H 0.016263 0.054866 -0.838937 3.217568 -1.143193 -1.094095 -0.689004 -1.180974 -1.117372 -1.265405 -0.708335 -0.758449 -1.173050 -1.187482 -1.194736 -1.103207 -0.736506 3.234048 -1.130516 3.174227 -0.880600 3.231089 -0.769304 -1.099171 0.025643 0.021926 0.040627 0.019587 0.034493 0.276696 0.371296 -0.987690 2.391116 -0.937008 -0.977705 -0.967172 -0.974342 -0.870842 -0.812921 -0.731024 -0.970309 -0.963316 -0.980998 -0.989263 -0.885590 -0.943729 2.319166 -0.897989 2.386030 -0.978335 2.380348 -0.909935 -0.858337 0.321204 0.320070 0.359926 0.214249 0.296409 0.460271 0.449304 -1.131456 2.504379 -1.038038 -1.147044 -1.000616 -0.943961 -0.985358 -0.906943 -0.919978 -1.002916 -0.929665 -1.004572 -1.020636 -0.948659 -1.074147 2.571485 -0.938427 2.454285 -1.019243 2.572619 -0.960337 -0.957797 0.316326 0.460319 0.383912 0.448082 0.308811 -74.41234303 180.56489106 48.94088003 201.33575543 414.20492953 606.84328779 143.91957513 -1002.49152293 -352.02485727 588.28659340 -127.5972 223.9348 -84.1230 -236.3817 -36.8349 -261.0019 -25.199 2.00 18 A 33.47 22.91 16.16 7.47 4.68 4.56 2.30 1.99 1.36 1.13 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -6.641 -6.641 -6.641 -26.243 -26.243 -6.641 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 21 23 11 24 4 2 3 8 14 7 O O O O H H H O O H -24.901 2.00 19 A 35.83 21.12 17.21 7.38 3.66 3.66 2.73 -1.30 1.28 1 1 1 1 1 1 1 2 1 S S S S S S S P:y S -26.243 -26.243 -26.243 -26.243 -6.641 -6.641 -6.641 -0.074 -26.243 2.00 2.00 2.00 2.00 1.00 1.00 1.00 0.00 2.00 24 15 8 23 1 7 6 27 10 O O O O H H H Mo O -24.745 2.00 20 A 42.32 35.51 6.03 3.06 2.32 1.73 1.66 1.50 1.16 1 1 1 1 1 1 1 1 1 S S S S S S S S P:y -26.243 -26.243 -6.641 -6.641 -26.243 -26.243 -26.243 -26.243 -9.877 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 1.33 11 23 3 2 15 8 9 14 11 O O H H O O O O O -24.650 2.00 21 A 73.36 10.68 7.31 1.99 1.53 1.28 1 1 1 1 1 1 S S S S P:x S -26.243 -6.641 -26.243 -26.243 -9.877 -6.641 2.00 1.00 2.00 2.00 1.33 1.00 16 5 24 8 16 7 O H O O O H -24.488 2.00 22 A 46.44 19.60 4.86 3.54 3.40 3.24 3.06 3.04 2.56 2.46 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S -26.243 -26.243 -26.243 -6.641 -26.243 -26.243 -26.243 -26.243 -26.243 -6.641 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 8 15 23 1 11 21 16 24 10 6 O O O H O O O O O H -24.122 2.00 23 A 45.12 14.47 12.35 9.41 2.89 2.75 2.23 1.90 1.26 1.24 1.02 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:x P:y S -26.243 -26.243 -26.243 -26.243 -6.641 -26.243 -26.243 -6.641 11.864 11.864 -6.641 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 0.00 0.00 1.00 21 23 11 8 4 9 15 3 4 2 1 O O O O H O O H H H H -23.939 2.00 24 A 33.92 18.38 14.11 7.41 6.72 5.79 1.75 1.45 1.25 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:xz 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 14 9 25 20 11 22 8 12 29 13 16 O O O O O O O O Mo O O -23.652 2.00 25 A 25.14 22.45 15.23 13.52 12.87 1.45 1.39 1.20 1.14 1 1 1 1 1 1 1 1 1 S S S S S S D:xy D:x2-y2 D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 9 25 14 20 22 21 27 27 29 O O O O O O Mo Mo Mo -23.393 2.00 26 A 65.28 12.28 6.02 3.11 2.35 2.27 1.68 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 22 14 25 12 13 29 29 O O O O O Mo Mo -23.343 2.00 27 A 34.12 20.63 17.07 13.03 4.26 1.60 1.48 1.18 1.06 1 1 1 1 1 1 1 1 1 S S S S S D:yz S S S -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 1.00 2.00 2.00 2.00 19 13 17 18 22 28 25 14 23 O O O O O Mo O O O -23.235 2.00 28 A 25.74 19.99 13.22 13.09 5.81 4.02 3.32 2.54 1.91 1.59 1.56 1.01 1 1 1 1 1 1 1 1 1 1 1 1 S S 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 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 20 13 19 25 12 17 22 9 18 10 14 29 O O O O O O O O O O O Mo -23.175 2.00 29 A 40.24 23.75 13.48 9.85 2.06 1.49 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 S S S S S S D:x2-y2 S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 20 13 14 19 9 12 29 25 26 O O O O O O Mo O Mo -23.103 2.00 30 A 36.01 34.13 16.66 4.57 1.57 1.43 1.29 1.24 1 1 1 1 1 1 1 1 S S S D:x2-y2 D:yz P:z S S -26.243 -26.243 -26.243 -3.809 -3.809 -40.889 -26.243 -26.243 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 17 19 18 28 28 28 25 9 O O O Mo Mo Mo O O -23.029 2.00 31 A 36.17 31.28 16.90 5.12 3.23 1.50 1 1 1 1 1 1 S S S S S D:z2 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 9 25 13 12 17 27 O O O O O Mo -22.973 2.00 32 A 59.51 30.70 5.66 1.90 1 1 1 1 S S D:xz P:x -26.243 -26.243 -3.809 -40.889 2.00 2.00 1.00 2.00 18 17 28 28 O O Mo Mo -22.884 2.00 33 A 71.97 8.54 4.66 3.36 2.50 1.21 1.15 1.14 1.13 1 1 1 1 1 1 1 1 1 S S S S S D:x2-y2 D:z2 P:z D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 -40.889 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 10 12 13 15 14 26 26 26 26 O O O O O Mo Mo Mo Mo -22.832 2.00 34 A 65.91 12.42 7.07 2.22 2.01 1.82 1.72 1.61 1.31 1.04 1 1 1 1 1 1 1 1 1 1 S S S S S D:x2-y2 D:xz P:x S S -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 -40.889 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 12 10 14 13 20 26 26 26 9 15 O O O O O Mo Mo Mo O O -12.672 2.00 35 A 25.55 7.14 6.25 5.83 4.42 4.31 4.12 3.55 2.94 2.69 2.46 2.44 2.21 2.21 1.85 1.78 1.53 1.42 1.41 1.33 1.22 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 P:y P:z D:x2-y2 P:x S P:y S P:x P:y S S P:x D:xz P:z P:y P:y D:z2 S P:x P:y P:x -9.877 -9.877 -3.809 -9.877 -6.641 -9.877 -6.641 -9.877 -9.877 2.836 -26.243 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -26.243 -9.877 -9.877 -9.877 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.33 1.33 0.00 2.00 1.33 1.00 1.33 1.33 1.33 1.00 2.00 1.33 1.33 1.33 15 24 27 24 6 24 7 15 10 6 24 10 27 14 9 16 26 15 21 11 16 O O Mo O H O H O O H O O Mo O O O Mo O O O O -12.548 2.00 36 A 46.60 10.49 7.53 5.78 4.56 3.55 2.54 2.03 1 1 1 1 2 1 1 1 P:y P:y S D:yz S P:x D:z2 S -9.877 -9.877 -6.641 -3.809 2.836 -9.877 -3.809 -26.243 1.33 1.33 1.00 1.00 0.00 1.33 1.00 2.00 23 21 2 28 2 23 28 23 O O H Mo H O Mo O -12.242 2.00 37 A 22.58 13.78 8.68 6.30 4.55 4.10 3.46 3.46 2.10 1.78 1.72 1.54 1.54 1.49 1.45 1.29 1.05 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 P:x P:z P:y D:xz P:y S P:y S S P:x S P:z S P:y P:x P:x S -9.877 -9.877 -9.877 -3.809 -9.877 -6.641 -9.877 -6.641 2.836 -9.877 -6.641 -9.877 2.836 -9.877 -9.877 -9.877 -26.243 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.00 0.00 1.33 1.00 1.33 0.00 1.33 1.33 1.33 2.00 21 8 11 29 8 4 15 1 4 8 3 24 1 24 11 24 21 O O O Mo O H O H H O H O H O O O O -11.929 2.00 38 A 7.81 6.34 4.77 4.44 4.40 4.19 4.10 4.00 3.96 3.85 3.19 3.13 2.76 2.39 2.07 2.06 2.01 1.71 1.66 1.62 1.53 1.37 1.32 1.31 1.17 1.03 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:y P:z P:z P:y P:y P:x D:xy P:z P:y P:x P:x S S P:z D:yz S D:x2-y2 S S S P:z P:x P:x D:yz D:z2 -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 -6.641 -6.641 -9.877 -3.809 -26.243 -3.809 -6.641 -6.641 -26.243 -9.877 -9.877 -9.877 -3.809 -3.809 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 1.00 1.33 1.00 2.00 1.00 1.00 1.00 2.00 1.33 1.33 1.33 1.00 1.00 16 21 11 24 8 23 8 8 27 15 14 15 24 1 5 16 27 8 29 4 7 21 21 14 11 29 27 O O O O O O O O Mo O O O O H H O Mo O Mo H H O O O O Mo Mo -11.629 2.00 39 A 21.75 8.89 5.80 5.72 4.35 4.22 3.71 3.70 3.65 3.19 2.75 2.66 2.38 1.87 1.79 1.43 1.41 1.29 1.25 1.22 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 P:y P:z P:y S P:y P:x P:x P:z D:xy P:x P:y P:z S S P:x S S D:xz S S S P:y -9.877 -9.877 -9.877 -6.641 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -6.641 -26.243 -9.877 2.836 -6.641 -3.809 2.836 -26.243 -6.641 -9.877 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 2.00 1.33 0.00 1.00 1.00 0.00 2.00 1.00 1.33 16 8 11 5 8 16 24 16 27 8 9 24 1 16 15 5 7 29 1 8 3 23 O O O H O O O O Mo O O O H O O H H Mo H O H O -11.459 2.00 40 A 17.51 11.35 7.49 5.61 3.45 3.37 3.13 3.11 3.07 2.84 2.45 2.37 2.31 2.27 2.00 1.89 1.84 1.72 1.71 1.52 1.35 1.17 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:y P:y P:x D:yz P:x P:x P:x S S S P:y S P:x D:x2-y2 S P:y P:y D:xz P:y D:z2 D:xz S D:xy -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -6.641 -6.641 -6.641 -9.877 -26.243 -9.877 -3.809 -26.243 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 2.836 -3.809 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.33 2.00 1.33 1.00 2.00 1.33 1.33 1.00 1.33 1.00 1.00 0.00 1.00 24 15 16 16 27 10 15 24 6 5 7 10 15 14 27 16 14 9 27 11 26 29 6 27 O O O O Mo O O O H H H O O O Mo O O O Mo O Mo Mo H Mo -11.264 2.00 41 A 26.81 14.52 6.57 3.97 3.83 2.92 2.74 2.69 2.04 2.04 1.96 1.86 1.66 1.64 1.47 1.28 1.27 1.25 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19 26 11 11 28 17 21 22 26 26 18 11 13 9 11 24 O O O O Mo O O Mo O O Mo O O O Mo Mo O O O O O O -8.737 2.00 61 A 12.52 11.20 4.32 3.50 3.39 3.36 3.14 2.92 2.61 2.42 2.30 2.26 2.16 2.05 1.96 1.77 1.76 1.69 1.66 1.57 1.56 1.44 1.44 1.40 1.10 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 1 1 1 P:x P:z P:y P:y P:z P:z P:y P:y D:xz P:y P:z P:y P:z P:x P:z P:x P:x D:z2 P:z P:x P:x P:z P:x P:y D:z2 P:x P:z -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 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 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 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 8 21 14 23 18 19 21 19 29 12 14 22 17 13 20 22 12 27 12 10 25 16 21 9 28 18 10 O O O O O O O O Mo O O O O O O O O Mo O O O O O O Mo O O -8.572 2.00 62 A 12.40 7.46 6.70 6.61 5.94 5.25 5.23 4.63 4.32 3.13 3.10 2.63 1.96 1.90 1.86 1.74 1.29 1.28 1.10 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:z D:x2-y2 P:x D:yz P:x D:z2 P:x P:y P:z P:z P:y P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -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 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 8 14 20 16 9 15 29 8 29 21 29 11 20 10 14 25 13 15 O O O O O O O Mo O Mo O Mo O O O O O O O -8.377 2.00 63 A 16.48 10.61 7.52 6.01 5.49 5.46 4.12 2.80 2.46 2.31 2.06 1.98 1.78 1.74 1.72 1.47 1.40 1.37 1.30 1.26 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 P:z P:x P:x P:x P:z P:x P:y P:z P:y P:z P:z P:z P:x P:x D:x2-y2 P:z P:y P:x P:y 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 -3.809 -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 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 17 15 18 15 12 25 11 16 21 10 17 11 25 27 20 19 10 9 13 9 18 O O O O O O O O O O O O O O Mo O O O O O O O -8.240 2.00 64 A 16.36 10.41 8.62 6.74 3.44 3.25 3.24 3.15 3.13 2.90 2.90 2.60 2.01 2.00 1.86 1.70 1.63 1.41 1.22 1.04 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:z P:x P:y P:x P:y P:y P:y P:y D:x2-y2 P:y P:x D:z2 P:z P:z D:xz P:z P:y S -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 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -26.243 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 1.00 1.33 1.33 1.00 1.33 1.33 2.00 24 9 16 25 20 16 13 9 19 25 27 21 8 27 21 22 27 15 16 24 O O O O O O O O O O Mo O O Mo O O Mo O O O -8.207 2.00 65 A 12.66 9.64 8.40 6.13 5.44 5.18 4.57 4.28 3.81 3.24 2.67 2.53 2.52 2.11 1.88 1.85 1.55 1.23 1.03 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:y P:z P:x P:x P:x P:y P:y P:x P:y P:y P:y P:z P:z 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 -9.877 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O O O O O O O O O O O O O O O O O O O O -7.791 2.00 69 A 9.11 8.67 7.55 6.93 5.31 5.31 5.14 4.72 3.74 3.47 2.85 2.80 2.64 2.57 2.52 2.34 1.71 1.71 1.48 1.41 1.15 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:z P:x P:z P:x P:z P:z P:z P:x P:x P:z P:z P:y P:z P:y P:x P:y P:x P:x P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 23 19 17 11 10 13 9 10 17 9 17 22 21 12 18 20 24 19 8 10 24 O O O O O O O O O O O O O O O O O O O O O O -7.734 2.00 70 A 7.38 6.86 6.69 5.78 5.68 5.34 4.98 4.11 4.04 3.68 3.40 3.21 2.97 2.60 2.59 2.53 2.04 1.89 1.89 1.59 1.40 1.39 1.29 1.18 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:y P:z P:y P:x P:x P:x P:x P:z P:y P:z P:z P:x P:z P:x P:x P:z P:z P:x P:z P:x P:x P:x P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 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P:z P:x P:y P:x P:z P:y P:x P:z P:x P:x P:z P:z P:z P:x P:z 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 -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 24 19 23 9 24 8 18 11 17 18 12 15 17 11 22 20 13 10 12 20 10 25 21 22 15 14 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 -7.491 2.00 73 A 11.76 8.39 7.98 6.21 6.15 4.94 4.53 4.04 3.41 2.94 2.74 2.33 2.23 2.16 2.14 1.85 1.80 1.58 1.55 1.32 1.27 1.26 1.19 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 P:z P:z P:z P:z P:x P:x P:y P:x P:x P:z P:y P:y P:y P:z P:z P:y P:z P:x P:z P:x P:z P:y 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 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2.34 2.04 2.01 1.86 1.83 1.74 1.61 1.56 1.40 1.36 1.12 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 1 1 P:z P:z P:y P:x P:x P:y P:x P:x P:x P:y P:y P:x P:y P:z P:y P:y P:x P:z P:z P:y P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 9 25 24 20 21 9 11 13 24 19 10 22 16 12 17 8 11 24 18 18 10 15 22 25 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 -7.128 2.00 76 A 28.51 9.33 8.66 5.88 3.86 3.52 3.50 2.84 2.71 2.59 2.53 2.20 2.04 1.90 1.84 1.81 1.43 1.41 1.21 1.01 1.00 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:z P:y P:z P:y P:x P:x P:x P:y P:z P:x P:z P:x P:y P:z P:x P:x 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 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1.65 1.58 1.33 1.13 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:z P:x P:y P:x P:x P:z P:y P:x P:y 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 1.33 1.33 1.33 1.33 1.33 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 23 17 19 18 22 12 17 11 21 17 8 19 9 14 13 20 O O O O O O O O O O O O O O O O O -7.012 2.00 79 A 16.90 6.51 6.24 5.38 5.27 4.60 4.44 4.39 4.07 3.96 3.30 3.26 2.55 2.36 2.35 2.14 1.78 1.57 1.55 1.44 1.16 1.11 1.07 1.06 1.05 1.04 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:z P:z P:y P:y P:y P:z P:x P:x P:y P:z P:z P:z P:z P:x P:z P:x P:x P:z P:x P:y P:z 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 9 11 25 9 22 25 20 20 11 8 15 12 8 21 22 10 16 15 22 13 24 17 18 14 25 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 -6.929 2.00 80 A 9.74 8.08 7.89 6.31 5.73 5.58 4.92 4.80 4.21 3.66 3.60 3.33 2.86 2.23 2.21 2.15 2.13 2.06 1.88 1.77 1.52 1.45 1.32 1.22 1.20 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:z P:z P:y P:x P:z P:y P:z P:y P:z P:z P:x P:x P:y P:y P:x P:y P:x P:y P:x P:x P:x 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 -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 8 20 18 9 13 22 10 17 12 16 8 8 14 16 25 17 20 15 14 9 20 24 14 19 16 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 -6.860 2.00 81 A 14.82 7.68 6.27 5.98 5.81 5.69 5.53 4.88 3.82 3.22 3.16 3.10 2.50 2.42 2.38 1.95 1.57 1.55 1.32 1.27 1.05 1.05 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 P:x P:y P:y P:z P:z P:z P:x P:y P:z P:x P:z P:y P:y P:y P:y P:z P:y P:z P:y P:x D:x2-y2 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 -3.809 -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 1.00 1.33 1.33 11 10 12 14 13 21 10 9 16 14 11 13 20 18 25 15 22 12 19 21 27 25 16 O O O O O O O O O O O O O O O O O O O O Mo O O -6.840 2.00 82 A 13.77 8.72 7.01 5.43 5.23 4.68 4.33 3.32 3.04 2.90 2.76 2.73 2.66 2.55 2.49 2.36 2.20 2.00 1.94 1.70 1.57 1.53 1.51 1.29 1.15 1.09 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 1 1 1 P:z P:x P:y P:y P:y P:y P:x P:y P:z P:x P:y P:z P:x P:y P:z P:y P:z P:y P:z P:z P:z P:z P:x P:y 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 -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 16 11 8 17 13 12 25 10 14 24 19 17 17 9 19 16 21 18 25 22 13 8 19 20 11 22 10 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 -6.807 2.00 83 A 20.99 12.37 9.50 6.53 6.01 5.55 4.80 4.47 3.09 2.76 2.56 2.22 2.02 1.88 1.77 1.75 1.75 1.67 1.36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:z P:x P:y P:y P:y P:z P:y P:z P:z P:x P:x P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 18 17 17 16 17 8 18 14 12 25 20 22 18 9 9 9 11 8 O O O O O O O O O O O O O O O O O O O -6.796 2.00 84 A 24.51 10.60 7.49 4.59 4.45 3.77 3.06 2.91 2.90 2.71 2.00 1.98 1.85 1.84 1.83 1.57 1.52 1.49 1.43 1.25 1.13 1.12 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 P:y P:z P:x P:y P:z P:x P:y P:x P:y P:x P:y P:z P:z P:z P:y P:z P:z P:y P:y P:x P:y 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 21 16 20 8 21 22 18 11 23 25 17 9 22 11 14 19 20 20 19 14 22 8 13 15 O O O O O O O O O O O O O O O O O O O O O O O O -6.671 2.00 85 A 17.56 15.42 6.83 6.59 5.78 3.93 3.81 3.79 3.78 3.63 3.42 3.19 2.50 2.17 1.49 1.37 1.30 1.30 1.28 1.21 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:y P:y P:x P:z P:z P:x P:y P:x P:z P:z P:z P:z P:y P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 12 13 21 13 14 13 25 18 19 15 9 18 11 16 11 10 22 25 8 O O O O O O O O O O O O O O O O O O O O -6.525 2.00 86 A 17.09 15.25 7.48 6.79 6.68 6.28 6.16 4.62 4.54 4.17 3.17 3.07 2.23 1.71 1.45 1.29 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:y P:z P:y P:y P:x P:z P:z P:z P:z P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 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 10 14 10 14 11 15 25 12 10 21 15 14 24 9 11 8 16 O O O O O O O O O O O O O O O O O O -6.487 2.00 87 A 21.53 17.41 9.14 8.26 7.70 4.66 3.02 2.72 2.58 2.21 2.08 1.59 1.52 1.33 1.29 1.27 1.26 1.08 1.05 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:z P:y P:y P:y P:z P:x P:x P:z P:y P:z P:x P:y P:z P:z 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 10 13 10 13 12 25 18 12 19 9 16 9 14 15 14 9 15 20 25 O O O O O O O O O O O O O O O O O O O -6.206 2.00 88 A 21.17 18.14 12.38 9.20 7.65 5.21 4.92 3.34 2.97 2.49 2.11 1.31 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:z P:x 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 1.33 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 11 14 12 10 10 8 21 9 15 20 21 8 O O O O O O O O O O O O O -1.934 0.00 89 A 22.07 10.34 9.61 7.08 5.60 4.50 3.55 3.50 3.30 3.12 2.17 1.92 1.73 1.54 1.53 1.49 1.27 1.08 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:z2 D:z2 D:xz D:yz P:x P:y P:z P:y P:z D:x2-y2 P:y P:x P:z P:x D:yz P:z -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.00 1.33 27 29 27 29 27 29 20 25 9 9 20 27 15 16 16 8 27 21 Mo Mo Mo Mo Mo Mo O O O O O Mo O O O O Mo O -1.618 0.00 90 A 18.18 9.79 8.06 7.92 5.84 5.83 5.80 3.99 3.15 2.59 2.42 1.92 1.54 1.53 1.52 1.18 1.13 1.08 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 D:x2-y2 D:xy D:x2-y2 P:y D:yz D:yz D:z2 P:y P:z P:x P:x D:x2-y2 P:z P:x D:xy P:z D:z2 P:x D:xz D:xz -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 4.032 -9.877 -3.809 -9.877 -3.809 -3.809 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.00 1.33 1.00 1.33 1.00 1.00 27 27 29 25 29 27 29 9 20 25 20 27 14 9 27 13 26 15 29 27 Mo Mo Mo O Mo Mo Mo O O O O Mo O O Mo O Mo O Mo Mo -1.425 0.00 91 A 13.07 12.22 8.86 8.21 4.26 3.80 3.70 3.64 3.52 2.88 2.32 2.17 2.16 2.02 1.52 1.18 1.13 1.09 1.09 1.05 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xz D:z2 D:xy D:yz P:z D:x2-y2 P:x D:yz D:xz P:z D:xy P:z P:x P:z D:x2-y2 P:y P:y P:z P:z D:xz D:z2 P:x -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 4.032 -3.809 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.00 1.00 1.33 27 27 27 29 20 29 25 26 29 14 29 16 20 9 26 25 15 25 10 27 29 16 Mo Mo Mo Mo O Mo O Mo Mo O Mo O O O Mo O O O O Mo Mo O -1.241 0.00 92 A 26.43 19.26 8.99 7.26 5.87 4.10 3.52 3.15 2.69 1.67 1.63 1.34 1.22 1.08 1.06 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 D:z2 D:xy P:z P:x D:yz D:z2 P:y P:z D:xy P:x P:x P:y P:z D:xz D:yz -3.809 -3.809 -9.877 -9.877 -3.809 4.032 -9.877 -9.877 4.032 -9.877 -9.877 -9.877 -9.877 -3.809 4.032 1.00 1.00 1.33 1.33 1.00 0.00 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.00 0.00 29 29 22 22 29 29 8 21 29 20 8 22 20 27 29 Mo Mo O O Mo Mo O O Mo O O O O Mo Mo -0.942 0.00 93 A 43.19 9.81 7.75 5.39 3.98 3.69 3.30 2.70 2.30 1.87 1.76 1.24 1.23 1 1 2 1 1 1 1 1 1 1 1 1 1 D:z2 P:z D:z2 P:x P:z D:xy D:x2-y2 P:z P:y P:x P:z D:xz P:x -3.809 -9.877 4.032 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 1.00 1.33 0.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 28 19 28 17 18 28 28 23 19 18 17 28 19 Mo O Mo O O Mo Mo O O O O Mo O -0.770 0.00 94 A 38.43 9.78 5.76 4.45 2.90 2.79 2.68 2.61 2.54 2.33 1.92 1.51 1.11 1.10 1.04 1.03 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 D:yz P:z D:x2-y2 P:y D:yz D:xy D:yz P:y P:z P:z D:xy P:y P:x D:z2 P:y D:xy -3.809 -9.877 -3.809 -9.877 4.032 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 1.00 1.33 1.00 1.33 0.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.00 26 13 26 10 26 28 27 13 11 10 27 9 10 28 12 26 Mo O Mo O Mo Mo Mo O O O Mo O O Mo O Mo -0.754 0.00 95 A 19.93 15.70 15.39 7.87 4.55 3.97 3.34 3.12 2.99 2.90 2.72 2.30 2.17 1.27 1 1 1 1 2 1 1 1 2 1 2 1 1 1 D:z2 D:xz D:xy P:z D:z2 P:x P:z P:y D:xz P:y D:xy P:x P:z P:x -3.809 -3.809 -3.809 -9.877 4.032 -9.877 -9.877 -9.877 4.032 -9.877 4.032 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.33 0.00 1.33 1.33 1.33 0.00 1.33 0.00 1.33 1.33 1.33 26 26 28 12 26 10 13 18 26 17 28 19 10 23 Mo Mo Mo O Mo O O O Mo O Mo O O O -0.736 0.00 96 A 31.02 6.96 6.93 6.11 5.97 5.01 4.79 4.37 3.55 3.32 2.74 2.28 1.55 1.26 1.23 1.09 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 D:xy D:z2 P:y D:xz P:y D:xy P:z P:x D:yz D:z2 P:x P:z D:x2-y2 D:xz D:z2 P:z -3.809 -3.809 -9.877 -3.809 -9.877 4.032 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 4.032 4.032 -9.877 1.00 1.00 1.33 1.00 1.33 0.00 1.33 1.33 1.00 1.00 1.33 1.33 1.00 0.00 0.00 1.33 28 26 17 26 18 28 12 19 26 28 23 10 26 26 26 19 Mo Mo O Mo O Mo O O Mo Mo O O Mo Mo Mo O -0.614 0.00 97 A 33.91 11.91 11.02 9.66 6.65 3.50 1.91 1.65 1.58 1.11 1 1 1 1 2 1 1 1 2 1 D:xy D:x2-y2 P:y P:x D:xy P:y P:y D:x2-y2 D:x2-y2 D:xz -3.809 -3.809 -9.877 -9.877 4.032 -9.877 -9.877 -3.809 4.032 -3.809 1.00 1.00 1.33 1.33 0.00 1.33 1.33 1.00 0.00 1.00 26 26 12 13 26 10 13 29 26 29 Mo Mo O O Mo O O Mo Mo Mo -0.303 0.00 98 A 15.62 14.11 6.07 5.80 5.01 4.48 3.83 3.53 3.47 2.91 2.90 2.22 1.91 1.83 1.83 1.48 1.44 1.38 1.28 1.20 1.09 1.06 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 2 D:yz D:z2 D:x2-y2 D:xz D:x2-y2 S P:y D:xz P:y P:x P:z P:y D:z2 P:x P:x P:z S P:x P:y P:y P:x D:yz -3.809 -3.809 -3.809 -3.809 -3.809 -4.066 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 1.117 -9.877 -9.877 -9.877 -0.074 4.032 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.33 1.33 0.00 0.00 27 27 27 29 29 27 24 27 22 25 15 25 29 24 9 24 27 20 9 16 27 27 Mo Mo Mo Mo Mo Mo O Mo O O O O Mo O O O Mo O O O Mo Mo 0.098 0.00 99 A 15.81 10.98 9.69 7.52 5.39 5.33 5.12 4.55 4.13 3.70 3.63 3.28 3.28 3.09 -2.19 1.91 1.66 -1.45 -1.34 1.31 1.05 1.02 3 2 1 1 1 1 1 3 3 1 1 2 1 1 2 1 1 3 2 1 2 1 S S D:z2 D:xz D:yz D:x2-y2 P:x S S P:z P:x S D:xz D:xy S P:y P:z S S P:x S P:y 1.117 -4.066 -3.809 -3.809 -3.809 -3.809 -9.877 1.117 1.117 -9.877 -9.877 -4.066 -3.809 -3.809 -4.066 -9.877 -9.877 1.117 2.836 -9.877 -4.066 -9.877 0.00 1.00 1.00 1.00 1.00 1.00 1.33 0.00 0.00 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 0.00 0.00 1.33 1.00 1.33 29 29 27 27 27 29 25 28 27 9 9 28 29 27 26 22 24 26 2 20 27 25 Mo Mo Mo Mo Mo Mo O Mo Mo O O Mo Mo Mo Mo O O Mo H O Mo O 0.156 0.00 100 A 22.82 16.10 13.62 11.76 10.46 6.78 5.72 -3.49 -3.22 3.13 2.90 2.64 2.37 -2.04 -1.75 1.64 1.55 1.50 -1.48 -1.25 1.23 1.09 1.02 3 3 3 2 2 3 1 2 2 2 1 1 2 2 1 2 1 1 1 2 1 1 1 S S S S S S D:z2 S S S P:x D:xz S S S S D:yz D:xy S S P:z S P:x 1.117 1.117 1.117 -4.066 -4.066 1.117 -3.809 2.836 2.836 -4.066 -9.877 -3.809 -4.066 2.836 -6.641 2.836 -3.809 -3.809 -6.641 2.836 -9.877 -6.641 -9.877 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.33 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.33 1.00 1.33 27 26 28 27 28 29 27 2 1 26 25 27 29 6 2 7 27 27 1 4 9 7 9 Mo Mo Mo Mo Mo Mo Mo H H Mo O Mo Mo H H H Mo Mo H H O H O 0.404 0.00 101 A 35.20 34.96 20.43 11.26 -4.01 2.40 -1.79 1.70 -1.51 -1.44 -1.02 -1.01 3 2 3 2 2 2 1 1 2 2 2 2 S S S S S S S S P:y P:y 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1 1 1 1 3 1 1 2 1 2 D:yz D:x2-y2 P:z P:z P:z P:y P:y P:y P:y S S D:z2 S S P:y -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.117 -26.243 -3.809 -4.066 -6.641 -0.074 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 2.00 1.00 1.00 1.00 0.00 28 28 23 17 18 17 23 18 19 27 23 28 27 2 28 Mo Mo O O O O O O O Mo O Mo Mo H Mo 0.806 0.00 104 A 19.68 18.59 13.44 11.49 6.37 4.23 3.64 3.12 -2.71 2.66 -2.62 2.53 2.23 2.12 1.83 1.43 1.37 1.34 1.21 1.07 3 2 3 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 S S S S D:xz D:x2-y2 P:y D:yz P:x P:y P:x D:xy D:yz D:z2 P:y P:x P:x D:xz D:x2-y2 D:xy 1.117 -4.066 1.117 -4.066 -3.809 -3.809 -9.877 -3.809 -0.074 -9.877 -0.074 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 0.00 1.00 0.00 1.00 1.00 1.00 1.33 1.00 0.00 1.33 0.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 29 29 26 26 29 29 22 27 26 20 29 29 28 29 14 20 14 27 26 26 Mo Mo Mo Mo Mo Mo O Mo Mo O Mo Mo Mo Mo O O O Mo Mo Mo 0.932 0.00 105 A 27.02 23.21 7.46 6.49 -6.16 6.02 5.68 4.77 4.24 3.69 2.67 1.67 1.58 -1.52 1.42 -1.38 1.17 1.16 1.09 3 2 2 2 2 3 2 1 2 1 3 1 1 2 1 2 2 1 1 S S S S P:y S S D:x2-y2 S S S D:yz D:x2-y2 P:y P:y S S P:y S 1.117 -4.066 -4.066 -4.066 -0.074 1.117 -4.066 -3.809 2.836 -6.641 1.117 -3.809 -3.809 -0.074 -9.877 2.836 2.836 -9.877 -6.641 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.33 0.00 0.00 1.33 1.00 26 26 27 28 27 29 29 28 5 5 27 28 29 28 14 4 7 22 7 Mo Mo Mo Mo Mo Mo Mo Mo H H Mo Mo Mo Mo O H H O H 1.113 0.00 106 A 13.37 10.42 7.14 7.13 6.15 4.91 4.72 3.36 3.31 2.51 2.47 2.36 2.25 2.07 1.78 1.71 1.65 1.58 1.21 1.16 1 3 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 3 1 D:yz S D:xz D:xy S D:xz P:z P:y D:x2-y2 P:x S D:yz P:z P:y D:x2-y2 P:z P:y P:z S D:xy -3.809 1.117 -3.809 -3.809 -4.066 -3.809 -9.877 -9.877 -3.809 -9.877 -4.066 -3.809 -9.877 -9.877 -3.809 -0.074 -0.074 -9.877 1.117 -3.809 1.00 0.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.00 0.00 0.00 1.33 0.00 1.00 29 29 28 29 29 29 22 22 28 22 26 27 17 20 26 29 29 20 26 27 Mo Mo Mo Mo Mo Mo O O Mo O Mo Mo O O Mo Mo Mo O Mo Mo 1.203 0.00 107 A 46.45 11.72 10.91 6.35 5.46 3.28 3.25 2.07 2.04 -1.87 -1.72 1.31 1.06 1 1 1 2 1 3 1 1 2 2 2 1 1 D:xz P:x P:x P:x P:x S P:x D:z2 S P:x P:x D:yz P:z -3.809 -9.877 -9.877 -0.074 -9.877 1.117 -9.877 -3.809 -4.066 10.312 10.312 -3.809 -9.877 1.00 1.33 1.33 0.00 1.33 0.00 1.33 1.00 1.00 0.00 0.00 1.00 1.33 28 18 17 28 19 29 23 28 29 19 23 29 17 Mo O O Mo O Mo O Mo Mo O O Mo O 1.354 0.00 108 A 16.46 16.23 6.56 5.65 5.49 3.66 3.38 3.02 2.98 2.57 2.31 2.04 1.95 1.70 1.62 1.45 1.32 1.29 1.18 1.17 1.16 1.03 1 1 1 3 2 1 1 1 1 1 1 1 2 2 1 1 2 1 3 1 1 1 D:yz D:x2-y2 P:y S S P:z P:z P:z D:xz D:xy S D:x2-y2 P:z S P:x P:y P:y D:yz S P:y P:z D:xz -3.809 -3.809 -9.877 1.117 -4.066 -9.877 -9.877 -9.877 -3.809 -3.809 -6.641 -3.809 -0.074 2.836 -9.877 -9.877 -0.074 -3.809 1.117 -9.877 -9.877 -3.809 1.00 1.00 1.33 0.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.00 0.00 0.00 1.33 1.33 0.00 1.00 0.00 1.33 1.33 1.00 28 28 19 26 26 19 18 17 27 27 5 26 28 5 18 17 28 26 29 18 25 26 Mo Mo O Mo Mo O O O Mo Mo H Mo Mo H O O Mo Mo Mo O O Mo 1.420 0.00 109 A 25.04 22.33 15.87 -15.59 13.22 12.32 11.63 9.99 -7.36 7.08 -5.35 4.98 4.64 4.31 -2.51 2.25 -1.89 -1.32 -1.31 -1.27 -1.19 -1.15 1.08 1.05 2 1 2 2 2 1 2 1 2 1 2 2 2 1 2 1 2 2 2 2 2 2 2 1 S S S P:z S S S S P:x S P:z S S S P:z S P:z P:x D:yz P:x P:z D:z2 S P:y 2.836 -6.641 2.836 -0.074 2.836 -6.641 2.836 -6.641 -0.074 -6.641 -0.074 2.836 2.836 -6.641 -0.074 -6.641 10.312 -0.074 4.032 -0.074 10.312 4.032 2.836 -9.877 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 7 7 6 27 3 3 1 6 27 1 26 5 4 5 29 4 24 29 26 26 15 29 2 16 H H H Mo H H H H Mo H Mo H H H Mo H O Mo Mo Mo O Mo H O 1.680 0.00 110 A 8.41 6.61 6.34 4.63 4.56 4.15 3.92 3.81 3.49 3.28 3.02 3.01 2.90 2.89 2.72 2.54 1.93 1.89 1.81 1.51 1.39 1.32 1.32 1.32 1.28 1.27 1.17 -1.15 1.12 1.10 1.10 1.09 1.00 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 3 2 3 3 1 2 1 1 1 2 1 1 1 1 1 D:xy S D:xz D:xy D:xz D:xz D:x2-y2 P:y S S D:z2 P:x S P:z S S D:z2 S S S S S P:x S D:yz D:x2-y2 P:x D:x2-y2 P:z S D:x2-y2 P:z D:x2-y2 -3.809 -6.641 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 2.836 -6.641 -3.809 -9.877 -6.641 -9.877 -4.066 -4.066 -3.809 2.836 1.117 2.836 1.117 1.117 -9.877 2.836 -3.809 -3.809 -9.877 4.032 -9.877 -26.243 -3.809 -9.877 -3.809 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 0.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 1.00 1.33 0.00 1.33 2.00 1.00 1.33 1.00 29 5 29 27 26 27 26 20 5 3 29 12 4 25 26 29 26 4 27 3 29 26 13 7 26 28 9 27 8 14 29 15 27 Mo H Mo Mo Mo Mo Mo O H H Mo O H O Mo Mo Mo H Mo H Mo Mo O H Mo Mo O Mo O O Mo O Mo 1.895 0.00 111 A 10.28 8.74 8.46 7.32 6.13 5.21 4.62 4.62 3.85 3.57 3.35 -2.68 2.55 2.32 2.29 2.19 2.15 2.15 2.13 2.09 -1.87 1.59 1.57 1.42 1.27 -1.26 1.18 1.04 1.00 1 1 2 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 3 1 1 2 1 1 1 S D:xy S D:xz D:xz S D:yz P:z S D:x2-y2 P:z P:z D:xz P:x S P:y D:xy D:x2-y2 P:z P:y S P:y S D:yz P:y P:z P:z S D:z2 -6.641 -3.809 2.836 -3.809 -3.809 2.836 -3.809 -9.877 -6.641 -3.809 -0.074 -0.074 -3.809 -9.877 2.836 -9.877 -3.809 -3.809 -9.877 -9.877 -4.066 -9.877 1.117 -3.809 -9.877 10.312 -9.877 -6.641 -3.809 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.33 1.00 1.00 0.00 0.00 1.00 1.33 0.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 0.00 1.00 1.33 0.00 1.33 1.00 1.00 3 27 3 27 29 4 28 25 4 27 27 26 26 9 2 13 26 28 9 14 26 16 27 27 19 9 10 2 26 H Mo H Mo Mo H Mo O H Mo Mo Mo Mo O H O Mo Mo O O Mo O Mo Mo O O O H Mo 2.120 0.00 112 A 16.45 12.31 10.53 8.69 6.43 6.03 4.15 4.05 3.09 -2.92 2.91 2.69 -2.67 -2.58 2.24 2.10 2.02 2.02 2.00 1.96 1.94 -1.84 1.47 -1.44 1.30 -1.27 1.21 1.20 -1.18 1.17 -1.10 1.10 1.06 1.04 1 1 1 2 1 2 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 2 1 1 1 S D:xz S S D:xy S S S S P:y D:x2-y2 P:y D:yz P:y P:x S P:x D:z2 P:z D:z2 D:x2-y2 P:y P:z D:z2 D:xz P:z S D:x2-y2 P:z P:y D:xy P:z P:y P:z -6.641 -3.809 -6.641 2.836 -3.809 2.836 2.836 -6.641 -4.066 -0.074 -3.809 -9.877 4.032 10.312 -9.877 -6.641 -9.877 -3.809 -9.877 -3.809 -3.809 -0.074 -9.877 4.032 -3.809 -0.074 2.836 -3.809 10.312 -9.877 4.032 -9.877 -9.877 -9.877 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.33 0.00 0.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 0.00 1.33 0.00 1.00 0.00 0.00 1.00 0.00 1.33 0.00 1.33 1.33 1.33 5 29 3 5 29 3 7 7 27 26 26 20 27 16 21 1 14 29 8 26 27 27 14 27 26 26 4 29 24 16 27 10 9 21 H Mo H H Mo H H H Mo Mo Mo O Mo O O H O Mo O Mo Mo Mo O Mo Mo Mo H Mo O O Mo O O O 2.401 0.00 113 A 15.99 8.88 6.87 5.49 5.17 4.75 4.21 3.44 3.31 3.16 3.02 2.69 2.51 2.31 2.28 2.09 2.06 2.01 -1.98 1.95 -1.93 1.84 1.77 1.72 -1.72 1.47 -1.46 1.45 1.41 1.37 1.36 1.33 1.23 -1.19 1.04 -1.02 1 1 1 1 2 1 1 1 1 1 1 1 3 1 2 1 2 1 2 1 2 2 2 1 2 1 2 3 1 1 1 1 2 2 1 2 D:x2-y2 D:xy P:y D:yz S S S P:y D:xy P:x P:y D:x2-y2 S D:xy P:x S S D:x2-y2 S P:x P:y S S S S D:yz P:z S D:xz P:z D:x2-y2 P:z S P:y P:x D:xy -3.809 -3.809 -9.877 -3.809 2.836 -6.641 -6.641 -9.877 -3.809 -9.877 -9.877 -3.809 1.117 -3.809 -0.074 -6.641 2.836 -3.809 -4.066 -9.877 -0.074 2.836 2.836 -6.641 -4.066 -3.809 -0.074 1.117 -3.809 -9.877 -3.809 -9.877 2.836 10.312 -9.877 4.032 1.00 1.00 1.33 1.00 0.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.33 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.33 1.00 1.33 0.00 0.00 1.33 0.00 26 26 13 26 2 7 2 9 27 12 14 28 28 29 27 1 3 27 27 13 28 1 7 3 28 28 29 27 27 25 29 13 4 14 9 27 Mo Mo O Mo H H H O Mo O O Mo Mo Mo Mo H H Mo Mo O Mo H H H Mo Mo Mo Mo Mo O Mo O H O O Mo 2.549 0.00 114 A 19.24 18.14 8.71 6.89 5.45 4.30 3.68 3.66 -3.37 -3.32 3.13 2.43 2.36 2.36 2.33 -2.22 2.15 1.87 -1.83 1.74 1.56 1.52 1.49 1.45 1.44 1.36 1.31 -1.26 -1.24 -1.20 1.08 1.02 1 1 1 1 1 2 2 1 2 2 2 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 2 2 2 1 2 D:xz D:z2 S S P:x S S P:z D:yz S S P:z D:x2-y2 S P:x P:z D:xy S P:y P:y S S S P:x S S P:y S P:z P:x P:z S -3.809 -3.809 -6.641 -6.641 -9.877 -4.066 2.836 -9.877 4.032 -4.066 2.836 -9.877 -3.809 2.836 -9.877 -0.074 -3.809 2.836 10.312 -9.877 -6.641 -26.243 -6.641 -9.877 2.836 -6.641 -9.877 26.213 10.312 -0.074 -9.877 2.836 1.00 1.00 1.00 1.00 1.33 1.00 0.00 1.33 0.00 1.00 0.00 1.33 1.00 0.00 1.33 0.00 1.00 0.00 0.00 1.33 1.00 2.00 1.00 1.33 0.00 1.00 1.33 0.00 0.00 0.00 1.33 0.00 26 26 5 6 12 27 5 11 27 29 3 10 26 4 10 26 29 6 16 14 7 10 4 14 7 3 16 10 11 29 14 2 Mo Mo H H O Mo H O Mo Mo H O Mo H O Mo Mo H O O H O H O H H O O O Mo O H 2.845 0.00 115 A 24.98 18.39 15.27 13.18 8.09 -7.67 7.57 4.10 3.66 -3.40 -3.28 3.23 -3.21 3.04 2.37 2.26 2.23 2.08 1.86 -1.86 1.80 1.77 -1.73 -1.68 -1.46 1.44 -1.42 -1.37 1.31 -1.30 -1.28 1.25 -1.23 1.11 2 2 1 1 1 2 2 2 2 2 2 1 2 1 2 2 2 2 1 2 1 2 2 2 2 1 2 2 1 2 2 2 3 1 S S S S S P:z S S D:z2 P:y P:y S P:y S D:x2-y2 D:yz S D:xz D:z2 P:x S S S P:y P:z D:x2-y2 P:y P:y D:xy S P:x P:y S D:yz 2.836 2.836 -6.641 -6.641 -6.641 -0.074 -4.066 2.836 4.032 -0.074 -0.074 -6.641 -0.074 -6.641 4.032 4.032 2.836 4.032 -3.809 -0.074 -6.641 2.836 -4.066 10.312 10.312 -3.809 10.312 10.312 -3.809 2.836 10.312 -0.074 1.117 -3.809 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 2 1 2 1 7 29 27 7 29 28 27 3 29 5 28 29 4 29 29 29 4 3 28 21 21 26 16 11 26 6 15 26 28 28 H H H H H Mo Mo H Mo Mo Mo H Mo H Mo Mo H Mo Mo Mo H H Mo O O Mo O O Mo H O Mo Mo Mo 3.220 0.00 116 A 24.04 20.33 16.83 -10.27 9.14 6.00 5.47 4.79 4.46 4.39 3.69 -3.20 2.80 -2.76 -2.62 2.61 -2.55 -2.49 2.38 -2.25 -2.17 -2.17 1.84 1.76 1.66 -1.63 1.48 1.45 1.42 1.39 1.37 1.35 1.30 1.27 1.24 1.24 1.22 -1.13 1.13 1.02 -1.01 1.01 2 1 1 2 1 1 3 2 2 1 2 2 2 2 2 2 2 2 1 2 2 4 1 3 2 2 1 2 2 2 2 1 2 1 1 2 2 2 2 1 2 1 S S S S S S S D:xz S D:xy S S S P:z D:x2-y2 D:xz P:z P:y S P:z P:x S P:y S S P:x P:z P:x D:z2 D:x2-y2 S D:xz S P:z D:z2 P:z P:y P:z D:xy S P:z D:z2 2.836 -6.641 -6.641 -4.066 -6.641 -6.641 1.117 4.032 2.836 -3.809 -4.066 -4.066 2.836 -0.074 4.032 4.032 -0.074 10.312 -6.641 10.312 10.312 11.589 -9.877 42.560 2.836 10.312 -9.877 -0.074 4.032 4.032 2.836 -3.809 2.836 -9.877 -3.809 -0.074 -0.074 10.312 4.032 -6.641 10.312 -3.809 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.00 0.00 1.33 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1 1 5 27 7 3 27 26 4 27 26 29 3 29 27 27 26 16 4 8 24 27 16 5 2 15 25 26 26 26 7 29 5 8 26 27 26 25 26 2 12 29 H H H Mo H H Mo Mo H Mo Mo Mo H Mo Mo Mo Mo O H O O Mo O H H O O Mo Mo Mo H Mo H O Mo Mo Mo O Mo H O Mo 3.425 0.00 117 A 24.77 17.56 14.38 14.10 13.86 10.78 -7.59 6.18 4.77 -4.35 -3.62 -3.59 3.25 3.11 2.97 2.71 -2.58 -2.41 2.30 -2.21 2.18 -1.91 -1.53 1.48 -1.46 -1.31 1.27 -1.27 1.21 -1.20 -1.18 1.10 1.10 1.09 1.01 -1.01 -1.00 2 1 1 2 1 2 2 2 2 2 2 2 2 2 2 3 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 1 1 2 2 S S S S S S S D:xy D:x2-y2 D:yz S P:x D:z2 P:z P:x S P:y S P:z P:y S P:y P:z S S S D:xz P:x S P:y P:z D:z2 D:yz S D:x2-y2 P:x P:y 2.836 -6.641 -6.641 2.836 -6.641 -4.066 -4.066 4.032 4.032 4.032 -4.066 -0.074 4.032 -0.074 -0.074 1.117 10.312 1.117 -0.074 -0.074 2.836 -0.074 -0.074 2.836 1.117 -4.066 4.032 10.312 42.560 -0.074 10.312 4.032 4.032 -6.641 -3.809 10.312 10.312 0.00 1.00 1.00 0.00 1.00 1.00 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 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 0.00 1.00 1.00 0.00 0.00 6 6 2 2 7 27 29 26 29 27 26 29 29 28 28 27 15 26 29 27 1 28 26 4 29 28 27 24 7 26 24 26 28 3 29 22 12 H H H H H Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo Mo H Mo Mo H Mo Mo Mo O H Mo O Mo Mo H Mo O O Sep05-2023 20:41:21 Nodes: 1 Procs: 1 Sep05-2023 20:41:21 Nodes: 1 Procs: 1 0 Sep05-2023 20:41:23 Nodes: 1 Procs: 1 Sep05-2023 20:41:23 Nodes: 1 Procs: 1 Hydrogen (TZP) 0 Sep05-2023 20:41:23 Nodes: 1 Procs: 1 Sep05-2023 20:41:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 20:41:25 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5