NOSYM -3 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 10:57:05 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 727.5134000000004 AuxInfo=1/1/N:2;5;6;7;8;9;10;11;12;13;14;3;4;1/rA:15nWOWWO1O1O1O1OO1O3O1OO1H/rB:s1;;;s3;s1;s4;s4;s1s3;s1;s1s3s4;s3;s3s4;s4;s2;/rC:13.74,10.9247,2.4129;13.0066,11.0115,.6316;11.6464,11.2837,4.903;9.7002,11.3181,2.2028;11.6959,12.7837,5.8319;14.4266,9.3037,2.4158;10.413,10.7299,.6398;9.2699,13.0081,1.9096;13.5338,11.1729,4.3573;15.0554,12.0733,2.1814;11.7295,11.1985,2.8426;11.6032,9.9141,6.0181;9.8471,11.2809,4.2651;8.1849,10.3941,2.267;11.9855,10.9015,.595;/R:/0/N:2,6,10,7,8,14,5,12,9,13,11,1,4,3/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.3 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Jun23-2023 10:57:00 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 10:56:58 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 10:56:57 1 1 Hydrogen TZP 113.82 9.85 125.51 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 -7.936 -7.774 -7.569 -7.534 -7.499 -7.362 -7.344 -7.150 -7.027 -6.842 -1.111 -0.952 -0.614 -0.411 -0.126 -0.059 0.140 0.304 0.733 0.914 A A A A A A A A A A A A A A A A A A A A 0.00000000016695 0.00012303134477 0.00013673745562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W O W W O O O O O O O O O O H 2.5402 -0.8977 2.5193 2.4683 -0.9254 -0.9136 -1.0087 -0.9480 -1.0731 -0.9097 -1.2328 -0.9266 -1.0789 -0.9526 0.3393 2.0995 1.8738 2.0883 2.1054 1.9509 1.9526 1.9413 1.9492 1.9361 1.9534 1.9242 1.9507 1.9363 1.9469 0.4917 6.1065 4.9945 6.1135 6.1221 4.9424 4.9281 5.0377 4.9671 5.1058 4.9238 5.2745 4.9441 5.1126 4.9757 0.1690 3.2254 0.0294 3.2503 3.2756 0.0321 0.0329 0.0298 0.0318 0.0312 0.0325 0.0341 0.0318 0.0299 0.0300 0.0000 14.0283 0.0000 14.0286 14.0286 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 W O W W O O O O O O O O O O H 2.535114 -0.709158 2.504367 2.503565 -0.958122 -0.942818 -0.922987 -0.976696 -1.037226 -0.938751 -1.089930 -0.961234 -1.049593 -0.994524 0.037995 2.016346 -0.849032 1.985385 1.999157 -0.856784 -0.828352 -0.879807 -0.872562 -0.877428 -0.825211 -0.644333 -0.855333 -0.895268 -0.902412 0.285632 2.246919 -0.796273 2.165862 2.216056 -0.871470 -0.870436 -0.908168 -0.895785 -0.923436 -0.874610 -1.004847 -0.869610 -0.942336 -0.932340 0.260474 -166.21086672 -161.24069587 -43.50019178 235.62020479 -738.90024617 -2067.66934790 -563.17943715 -542.94273172 -544.79792153 1281.84297789 -99.0820 147.4536 -41.5079 -150.3987 -15.1819 -158.7169 -25.734 2.00 34 A 32.88 32.53 12.42 4.88 4.11 2.69 1.31 1 1 1 1 1 1 1 S S S S S S S -26.243 -26.243 -26.243 -26.243 -6.641 -26.243 -26.243 2.00 2.00 2.00 2.00 1.00 2.00 2.00 4 11 9 13 15 7 10 O O O O H O O -25.120 2.00 35 A 48.72 26.48 7.35 4.37 2.20 1.43 1.37 1.18 1.06 1 1 1 1 1 1 1 1 1 S S S S S S S D:xz P:x -26.243 -26.243 -26.243 -6.641 -26.243 -26.243 -26.243 -4.351 11.864 2.00 2.00 2.00 1.00 2.00 2.00 2.00 0.80 0.00 4 11 13 15 9 12 5 1 15 O O O H O O O W H -24.433 2.00 36 A 62.56 20.06 6.08 2.83 2.05 1.60 1.18 1.01 1 1 1 1 1 1 1 1 S S S D:z2 D:x2-y2 D:z2 S S -26.243 -26.243 -26.243 -4.351 -4.351 -4.351 -26.243 -26.243 2.00 2.00 2.00 0.80 0.80 0.80 2.00 2.00 9 11 13 1 2 2 10 14 O O O W W W O O -24.254 2.00 37 A 51.19 10.52 9.28 8.39 8.27 2.12 1.93 1.46 1.13 1 1 1 1 1 1 1 1 1 S S S S S S S D:z2 D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 13 9 10 6 7 11 8 3 2 O O O O O O O W W -23.998 2.00 38 A 32.84 21.56 11.82 10.84 10.08 2.37 1.99 1.90 1.27 1 1 1 1 1 1 1 1 1 S S S S S S D:z2 D:x2-y2 S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 6 10 5 13 12 11 1 2 7 O O O O O O W W O -23.893 2.00 39 A 37.27 25.41 14.95 5.72 2.75 2.51 1.82 1.62 1.49 1.37 1 1 1 1 1 1 1 1 1 1 S S S S S D:x2-y2 S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 5 12 6 11 10 2 14 13 9 8 O O O O O W O O O O -23.767 2.00 40 A 53.40 33.82 6.10 1.55 1.04 1 1 1 1 1 S S D:xy P:y D:x2-y2 -26.243 -26.243 -4.351 -45.483 -4.351 2.00 2.00 0.80 2.00 0.80 10 6 1 1 1 O O W W W -23.670 2.00 41 A 66.04 8.36 8.14 3.26 1.91 1.76 1.63 1.51 1.04 1 1 1 1 1 1 1 1 1 S S S S S D:x2-y2 D:z2 S S -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 8 5 14 13 7 3 3 11 9 O O O O O W W O O -23.648 2.00 42 A 52.51 30.91 6.81 5.35 1.59 1 1 1 1 1 S S D:yz S P:y -26.243 -26.243 -4.351 -26.243 -45.483 2.00 2.00 0.80 2.00 2.00 12 5 2 8 2 O O W O W -23.308 2.00 43 A 67.07 14.32 6.17 3.25 1.99 1.60 1.04 1 1 1 1 1 1 1 S S S D:xy D:x2-y2 S P:y -26.243 -26.243 -26.243 -4.351 -4.351 -26.243 -45.483 2.00 2.00 2.00 0.80 0.80 2.00 2.00 14 8 7 3 3 11 3 O O O W W O W -23.236 2.00 44 A 70.34 10.84 5.63 3.64 1.75 1.22 1.06 1 1 1 1 1 1 1 S S S S D:z2 D:xz P:x -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 11.864 2.00 2.00 2.00 2.00 0.80 0.80 0.00 7 14 13 4 3 3 15 O O O O W W H -13.100 2.00 45 A 39.46 10.07 7.55 7.51 6.12 4.77 3.23 3.14 2.72 2.23 1.76 1.66 1.53 1.33 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x D:z2 S P:x P:z P:z S P:z P:z D:z2 S D:z2 P:x D:x2-y2 -9.877 -4.351 -6.641 -9.877 -9.877 -9.877 2.836 -9.877 -9.877 -4.351 -26.243 -4.351 -9.877 -4.351 1.33 0.80 1.00 1.33 1.33 1.33 0.00 1.33 1.33 0.80 2.00 0.80 1.33 0.80 4 1 15 7 9 11 15 4 13 2 4 3 9 2 O W H O O O H O O W O W O W -12.350 2.00 46 A 46.59 7.50 6.65 4.42 4.21 4.06 3.22 3.15 3.08 2.57 1.76 1.06 1 1 1 1 1 1 1 1 1 1 1 1 P:x D:xz P:x P:x D:xz D:x2-y2 D:xz D:x2-y2 P:z P:z P:y P:y -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 11 2 9 13 1 1 3 3 9 13 10 14 O W O O W W W W O O O O -11.637 2.00 47 A 32.70 10.66 10.45 6.44 5.61 5.06 2.68 2.66 2.66 2.14 1.43 1.04 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x D:xz D:z2 D:xz D:x2-y2 D:x2-y2 P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 11 9 4 13 1 2 3 2 1 7 12 5 O O O O W W W W W O O O -11.417 2.00 48 A 17.62 12.98 9.43 8.88 7.36 6.68 6.13 4.93 4.08 2.08 1.95 1.50 1.14 1.13 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:x P:z P:x D:x2-y2 P:x D:z2 P:z D:z2 D:yz S D:x2-y2 P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -4.351 -6.641 4.572 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.00 0.00 1.33 1.33 1.33 1.33 13 4 9 13 2 9 2 11 3 1 15 2 4 10 4 7 O O O O W O W O W W H W O O O O -11.079 2.00 49 A 23.89 11.41 8.69 8.18 6.61 5.58 5.13 3.64 3.33 3.28 2.51 1.83 1.77 1.32 1.29 1.23 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 P:y D:yz P:y D:xy 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:z P:x D:x2-y2 P:x D:xy P:y D:z2 P:x P:z P:y D:z2 P:x P:y P:y P:z P:x P:z P:x P:z D:z2 P:x P:x P:y P:z D:z2 D:yz P:y D:xz S -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 4.572 -4.351 -9.877 -4.351 -26.243 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.00 0.80 1.33 0.80 2.00 6 9 6 1 10 2 13 1 5 13 9 3 13 7 4 7 4 5 7 14 2 9 12 12 4 1 3 10 3 6 O O O W O W O W O O O W O O O O O O O O W O O O O W W O W O -10.366 2.00 52 A 10.83 10.82 6.39 5.49 5.42 5.01 4.46 4.37 4.13 4.11 3.66 3.62 3.40 3.20 2.94 2.81 1.72 1.55 1.39 1.34 1.26 1.11 1.11 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 D:xy P:x P:y D:yz D:yz P:z P:y P:z P:x P:y P:y P:y P:z P:z P:y D:yz P:y D:xy P:x P:x S P:z P:x D:z2 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 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4.59 4.21 3.80 3.22 2.28 1.95 1.94 1.83 1.77 1.71 1.67 1.65 1.46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 D:xy P:x P:x P:x P:y P:y D:yz P:z D:xy P:z P:y P:y P:z P:y D:yz P:z P:y D:yz D:xy P:x -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 4.572 -9.877 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.00 1.33 3 14 8 10 10 6 3 8 1 7 5 7 6 12 1 5 13 2 1 5 W O O O O O W O W O O O O O W O O W W O -9.876 2.00 57 A 11.99 10.28 9.52 9.10 7.41 6.30 4.58 4.40 3.99 3.70 2.79 2.78 2.53 1.84 1.80 1.68 1.59 1.16 1.10 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:y P:y D:xy P:x D:yz D:yz P:z P:z P:x P:z P:y D:yz P:y P:x D:xy P:x D:yz P:y -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.80 1.33 0.80 1.33 12 5 8 3 14 2 1 6 10 8 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W W W O H 0.304 0.00 85 A 13.85 11.50 7.85 7.12 5.54 5.43 4.92 4.46 3.79 3.01 2.72 2.62 2.07 1.94 1.65 1.64 1.60 1.58 1.49 1.39 1.25 1.25 1.02 1 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 D:yz D:z2 D:xz S P:z S D:xz P:z D:z2 D:xy P:z P:x D:xy D:xz D:x2-y2 P:y P:x D:yz D:yz P:x D:x2-y2 P:y D:xy -4.351 -4.351 -4.351 1.582 -9.877 -6.205 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 -4.351 -4.351 -9.877 -9.877 4.572 -4.351 -9.877 -4.351 -9.877 4.572 0.80 0.80 0.80 0.00 1.33 2.00 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.00 0.80 1.33 0.80 1.33 0.00 3 3 2 1 8 1 3 7 2 3 13 13 2 1 3 7 5 3 2 7 1 14 3 W W W W O W W O W W O O W W W O O W W O W O W 0.733 0.00 86 A 24.13 9.47 8.08 8.02 7.84 4.73 3.90 3.29 2.84 2.60 2.19 2.13 2.09 1.94 1.55 1.45 1.40 1 1 1 1 1 2 1 1 3 2 2 1 1 1 1 1 1 D:z2 D:xy D:x2-y2 P:z P:z D:z2 P:z D:yz S S P:z D:xz D:x2-y2 P:x P:x P:y D:yz -4.351 -4.351 -4.351 -9.877 -9.877 4.572 -9.877 -4.351 1.582 -6.205 0.098 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.80 0.00 2.00 0.00 0.80 0.80 1.33 1.33 1.33 0.80 2 3 2 12 5 2 11 2 3 3 2 1 1 8 14 5 3 W W W O O W O W W W W W W O O O W 0.914 0.00 87 A 11.12 9.33 7.94 5.64 5.14 5.08 4.62 4.25 3.77 3.66 3.40 3.04 3.00 2.65 2.55 2.34 1.49 1.44 1.43 1.36 1.36 1.24 1.23 1.22 1.21 1 2 1 3 1 3 1 2 2 1 1 1 3 1 1 2 1 1 1 1 1 2 1 1 1 D:x2-y2 S D:xz S D:z2 S D:xz S S P:x D:xy P:x S P:x D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:z2 P:z P:x D:z2 P:z P:x P:x -4.351 -6.205 -4.351 1.582 -4.351 1.582 -4.351 -6.205 -6.205 -9.877 -4.351 -9.877 1.582 -9.877 -4.351 4.572 -4.351 -4.351 -4.351 -9.877 -9.877 4.572 -9.877 -9.877 -9.877 0.80 2.00 0.80 0.00 0.80 0.00 0.80 2.00 2.00 1.33 0.80 1.33 0.00 1.33 0.80 0.00 0.80 0.80 0.80 1.33 1.33 0.00 1.33 1.33 1.33 1 1 3 1 2 3 2 2 3 6 1 10 2 11 3 1 2 3 3 5 8 2 14 13 14 W W W W W W W W W O W O W O W W W W W O O W O O O 0.998 0.00 88 A 16.75 15.99 14.26 9.30 8.62 7.49 3.86 3.29 2.87 2.83 2.15 2.12 1.74 1.52 1.51 1.25 1.16 -1.12 2 1 3 2 1 3 1 2 1 1 2 1 1 1 1 1 1 2 S D:xy S S D:yz S P:y P:y D:xy P:y P:y P:y P:x P:x P:y D:z2 D:z2 P:x -6.205 -4.351 1.582 -6.205 -4.351 1.582 -9.877 0.098 -4.351 -9.877 0.098 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 10.312 2.00 0.80 0.00 2.00 0.80 0.00 1.33 0.00 0.80 1.33 0.00 1.33 1.33 1.33 1.33 0.80 0.80 0.00 3 1 3 1 2 1 6 1 3 12 2 5 10 11 10 2 3 11 W W W W W W O W W O W O O O O W W O 1.082 0.00 89 A 15.96 13.97 10.26 9.69 9.50 6.11 4.71 4.67 4.63 4.60 3.94 2.18 1.58 1.47 1.46 -1.35 -1.31 1.28 1.16 -1.15 1.11 2 3 2 1 1 3 1 1 2 1 1 3 1 1 1 2 2 2 2 2 1 S S S D:xy D:x2-y2 S D:x2-y2 P:y P:y D:yz P:y S P:y D:xz P:y P:z P:z P:y P:y P:x P:y -6.205 1.582 -6.205 -4.351 -4.351 1.582 -4.351 -9.877 0.098 -4.351 -9.877 1.582 -9.877 -4.351 -9.877 0.098 0.098 0.098 0.098 0.098 -9.877 2.00 0.00 2.00 0.80 0.80 0.00 0.80 1.33 0.00 0.80 1.33 0.00 1.33 0.80 1.33 0.00 0.00 0.00 0.00 0.00 1.33 2 2 3 1 1 3 3 10 1 2 6 1 14 3 12 2 3 3 2 3 8 W W W W W W W O W W O W O W O W W W W W O 1.207 0.00 90 A 19.48 17.05 16.67 14.77 7.61 7.32 4.05 3.08 -2.78 2.48 2.36 -2.04 1.95 1.66 1.59 1.55 1.45 1.14 -1.14 1.00 2 3 2 3 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 S S S S D:x2-y2 D:yz D:z2 S P:z P:x P:y P:z P:z P:x S P:y P:x P:z P:z P:y -6.205 1.582 -6.205 1.582 -4.351 -4.351 -4.351 2.836 0.098 -9.877 -9.877 0.098 -9.877 -9.877 -6.641 0.098 -9.877 -9.877 0.098 -9.877 2.00 0.00 2.00 0.00 0.80 0.80 0.80 0.00 0.00 1.33 1.33 0.00 1.33 1.33 1.00 0.00 1.33 1.33 0.00 1.33 2 1 1 2 1 2 2 15 2 6 5 1 11 10 15 2 11 12 3 10 W W W W W W W H W O O W O O H W O O W O 1.364 0.00 91 A 19.13 13.08 5.69 4.04 4.02 3.97 3.83 3.69 3.62 2.73 2.66 2.60 2.21 2.09 2.02 1.87 1.85 1.74 1.72 1.57 1.50 1.41 1.39 -1.20 1.17 1.08 -1.05 1 1 1 3 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 D:x2-y2 D:z2 D:xy S S P:x D:yz P:z D:yz D:xy P:z D:z2 P:x P:z P:y P:y D:xz P:x P:y S P:y P:y P:x P:z P:z P:y S -4.351 -4.351 -4.351 1.582 -6.205 0.098 -4.351 0.098 -4.351 -4.351 -9.877 -4.351 0.098 -9.877 -9.877 -9.877 -4.351 -9.877 0.098 -26.243 -9.877 0.098 -9.877 10.312 -9.877 -9.877 26.213 0.80 0.80 0.80 0.00 2.00 0.00 0.80 0.00 0.80 0.80 1.33 0.80 0.00 1.33 1.33 1.33 0.80 1.33 0.00 2.00 1.33 0.00 1.33 0.00 1.33 1.33 0.00 2 1 1 2 2 1 2 2 3 3 5 3 3 12 5 10 1 10 2 9 11 1 14 12 7 13 11 W W W W W W W W W W O W W O O O W O W O O W O O O O O 1.420 0.00 92 A 20.32 11.05 5.95 5.65 4.62 4.37 3.94 3.62 3.35 3.20 2.83 2.60 2.16 2.02 1.89 1.77 1.64 1.60 -1.58 1.54 1.46 1.28 1.24 1.19 1.11 1.09 1.02 1 1 1 2 1 1 1 1 1 1 1 3 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 D:yz D:x2-y2 P:y P:y D:z2 D:xy P:y D:z2 D:z2 P:y P:x S P:y P:y P:y D:x2-y2 P:y P:x P:y P:x S D:xy P:y D:x2-y2 S P:x P:z -4.351 -4.351 -9.877 0.098 -4.351 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 1.582 -9.877 0.098 -9.877 -4.351 -9.877 0.098 10.312 -9.877 -6.205 -4.351 -9.877 -4.351 2.836 -9.877 -9.877 0.80 0.80 1.33 0.00 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.00 1.33 0.00 1.33 0.80 1.33 0.00 0.00 1.33 2.00 0.80 1.33 0.80 0.00 1.33 1.33 2 3 12 2 2 1 11 1 3 5 8 3 14 1 6 2 9 3 11 14 3 3 8 1 15 11 11 W W O W W W O W W O O W O W O W O W O O W W O W H O O 1.778 0.00 93 A 23.33 10.34 7.93 7.76 7.65 5.31 4.99 -3.88 3.64 3.45 3.33 3.02 2.92 2.88 2.75 1.77 1.55 1.39 1.39 1.19 1.10 1.09 -1.03 -1.01 1 2 1 1 3 1 1 2 1 1 1 1 1 1 2 1 2 2 3 2 1 2 2 2 D:x2-y2 P:y D:xy P:y S P:y P:y P:y D:x2-y2 D:yz P:y D:z2 D:z2 D:xy P:y P:y S P:y S D:xz P:y D:yz P:y P:y -4.351 0.098 -4.351 -9.877 1.582 -9.877 -9.877 10.312 -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 0.098 -9.877 -6.205 0.098 1.582 4.572 -9.877 4.572 10.312 10.312 0.80 0.00 0.80 1.33 0.00 1.33 1.33 0.00 0.80 0.80 1.33 0.80 0.80 0.80 0.00 1.33 2.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 3 3 3 8 3 14 11 11 1 2 7 1 3 1 1 6 3 2 1 2 13 2 7 13 W W W O W O O O W W O W W W W O W W W W O W O O 2.551 0.00 94 A 55.31 48.78 -6.92 5.65 -5.19 -3.90 -3.57 3.33 -3.11 -3.06 2.79 2.55 2.28 2.20 2.08 -2.03 2.00 -1.80 1.50 1.44 -1.44 -1.14 1.08 1.06 -1.05 2 1 2 1 2 2 2 1 2 2 2 2 2 1 2 2 2 2 1 1 3 3 2 1 2 S S P:z D:x2-y2 P:x P:z P:x D:z2 P:x P:z S D:x2-y2 S D:z2 S P:x D:z2 P:z P:z P:z S S D:x2-y2 D:z2 S 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0.80 1.33 1.33 1.33 1.33 0.00 0.00 0.00 0.00 1.33 0.00 2.00 0.00 0.00 1 3 11 2 3 1 9 3 11 2 3 3 2 4 3 7 7 9 14 3 3 1 9 4 1 13 11 4 W W O W W W O W O W W W W O W O O O O W W W O O W O O O 3.842 0.00 96 A 20.70 13.85 12.06 5.67 4.31 -4.10 4.07 3.77 3.64 3.63 3.35 3.07 3.04 2.94 2.67 2.54 2.49 -2.49 -2.47 2.38 2.11 2.01 1.90 -1.76 1.72 -1.68 -1.64 1.39 1.39 -1.34 1.29 -1.22 1.20 -1.03 1.03 1.02 -1.02 1 1 2 2 1 2 1 1 1 1 1 1 3 1 2 1 3 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 1 2 D:x2-y2 D:z2 S D:x2-y2 P:x S D:z2 P:x D:z2 P:z P:z D:xy S S D:xz P:x S S P:x P:x D:z2 D:x2-y2 D:z2 P:z D:xz P:x P:x S P:x P:x P:z P:x D:xy D:x2-y2 P:x P:z P:x -4.351 -4.351 2.836 4.572 -9.877 -6.205 -4.351 -9.877 -4.351 -9.877 -9.877 -4.351 1.582 -6.641 4.572 -9.877 1.582 -6.205 10.312 0.098 4.572 4.572 4.572 10.312 4.572 10.312 10.312 -6.205 -9.877 10.312 -9.877 10.312 4.572 4.572 -9.877 -9.877 10.312 0.80 0.80 0.00 0.00 1.33 2.00 0.80 1.33 0.80 1.33 1.33 0.80 0.00 1.00 0.00 1.33 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.33 0.00 1.33 0.00 0.00 0.00 1.33 1.33 0.00 2 3 15 1 13 1 1 9 2 13 11 3 1 15 3 14 3 3 7 3 3 3 2 11 1 9 13 2 7 4 9 10 3 2 10 12 8 W W H W O W W O W O O W W H W O W W O W W W W O W O O W O O O O W W O O O 4.292 0.00 97 A 24.63 14.04 9.20 7.17 5.79 5.72 4.86 4.26 3.95 3.22 3.19 -3.15 2.96 2.91 -2.83 -2.65 2.40 -2.33 2.28 2.18 -1.97 1.64 1.46 1.38 1.32 1.31 -1.19 1.15 1.12 -1.01 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 2 2 1 1 2 1 1 2 D:x2-y2 D:z2 S D:z2 D:z2 S S P:z P:z P:x S P:z D:x2-y2 D:xz P:x P:z P:x P:x D:xz S P:z D:z2 S P:z P:z P:z P:z P:z D:z2 P:z 4.572 4.572 1.582 4.572 4.572 -6.205 -6.205 0.098 0.098 0.098 -6.205 10.312 4.572 4.572 10.312 10.312 0.098 10.312 4.572 1.582 10.312 -4.351 2.836 0.098 -9.877 -9.877 10.312 -9.877 -4.351 10.312 0.00 0.00 0.00 0.00 0.00 2.00 2.00 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 0.80 0.00 0.00 1.33 1.33 0.00 1.33 0.80 0.00 2 2 2 1 3 1 2 3 1 1 3 5 1 3 13 12 3 9 1 1 9 1 15 2 4 7 7 9 3 13 W W W W W W W W W W W O W W O O W O W W O W H W O O O O W O Jun23-2023 10:56:57 Nodes: 1 Procs: 1 Jun23-2023 10:56:57 Nodes: 1 Procs: 1 0 Jun23-2023 10:56:58 Nodes: 1 Procs: 1 Jun23-2023 10:56:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 10:56:59 Nodes: 1 Procs: 1 Jun23-2023 10:57:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 10:57:05 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3