ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 22:32:48 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 22:32:49 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.01 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 0 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 22:32:50 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 0 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 22:32:50 Nodes: 1 Procs: 1 Apr15-2024 22:32:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 22:32:51 Silicon (TZP, 1s frozen) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.16 0.06 1.27 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 0 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 22:32:50 Nodes: 1 Procs: 1 Apr15-2024 22:32:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 22:32:51 Nodes: 1 Procs: 1 Apr15-2024 22:32:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 22:32:54 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1395.2122999999988 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PW92 == Not Default == 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 Apr15-2024 22:32:52 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr15-2024 22:32:50 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr15-2024 22:32:49 1 1 Molybdenum TZP 3d t21.Si ADF 2019 Apr15-2024 22:32:48 1 1 Silicon TZP 1s 1 1 -9.41355006 0.18348783 0.00100000 F 0.05528758 0.00066667 F 0.18348783 0.05528758 0.15334024 0.01000000 F 0.05034697 0.00666667 F Cartesian 1395.2122999999988 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 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 -6.749 -6.686 -6.677 -6.658 -6.643 -6.606 -6.589 -6.558 -5.455 -5.435 -3.002 -2.656 -2.604 -2.475 -2.314 -2.058 -2.007 -1.847 -1.677 -1.562 A A A A A A A A A A A A A A A A A A A A 0.00000000045699 0.00026543606736 0.00021193292347 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 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 14 0.117531 -2.469499 2.299050 2.611992 2.195632 -0.291744 -1.747596 -2.400737 -0.878622 -2.856887 0.605465 -1.792960 2.233269 0.044728 2.731308 1.566319 -1.708152 3.317094 0.476739 0.498289 -3.586722 -3.613893 0.966549 -3.333387 4.155989 1.458766 -0.655411 -2.968156 -1.294829 -1.972371 -0.988879 -3.266451 -2.192759 0.685232 -0.538653 1.399343 -1.306576 -0.388403 -0.452259 0.782827 1.242835 -0.599957 -1.058452 1.582298 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-0.988879 -3.266451 -2.192759 Rho 0.3192960E+03 3,-3 12 3 -3 0.685232 -0.538653 1.399343 Rho 0.3186706E+03 3,-3 13 3 -3 -1.306576 -0.388403 -0.452259 Rho 0.3186401E+03 3,-3 14 3 -3 0.782827 1.242835 -0.599957 Rho 0.3186683E+03 3,-3 15 3 -3 -1.058452 1.582298 1.460256 Rho 0.3188457E+03 3,-3 16 3 -3 -3.019102 -3.409791 -0.224655 Rho 0.3192885E+03 3,-3 17 3 -3 -4.011242 1.121109 -0.592339 Rho 0.3193067E+03 3,-3 18 3 -3 2.334768 1.511817 1.488594 Rho 0.3187983E+03 3,-3 19 3 -3 2.068494 2.554178 -2.159269 Rho 0.3190067E+03 3,-3 20 3 -3 -0.005264 3.226149 -3.835668 Rho 0.3194130E+03 3,-3 21 3 -3 -1.462658 1.917415 -1.868221 Rho 0.3189053E+03 3,-3 22 3 -3 -1.334720 -2.114458 3.194384 Rho 0.3193083E+03 3,-3 23 3 -3 1.942734 0.939925 4.204249 Rho 0.3192900E+03 3,-3 24 3 -3 -0.425849 -2.731671 0.479929 Rho 0.3188001E+03 3,-3 25 3 -3 2.888306 3.867689 0.152205 Rho 0.3192819E+03 3,-3 26 3 -3 0.505194 -4.144312 2.653231 Rho 0.3192701E+03 3,-3 27 3 -3 3.922682 -0.412704 2.709263 Rho 0.3192853E+03 3,-3 28 3 -3 0.308055 1.963896 -2.671724 Rho 0.1240650E+06 3,-3 29 3 -3 -0.295557 0.569818 0.539863 Rho 0.1943447E+04 3,-3 30 3 +1 -0.389439 -1.214084 0.505102 Rho 0.1166705E-01 |GRAD(Rho)| 0.1412283E-14 GRAD(Rho)x 0.8252479E-15 GRAD(Rho)y 0.7853410E-15 GRAD(Rho)z 0.8347145E-15 Laplacian 0.5338748E-01 (-1/4)Del**2(Rho)) -0.1334687E-01 Diamond 0.1974646E-02 Metallicity 0.7746558E+00 Ellipticity -0.1301930E+01 Gb(Abramov) 0.1062112E-01 Vb(Abramov) -0.7895368E-02 Hb(Abramov) 0.2725752E-02 Ex_ueg -0.1954339E-02 Ec_ueg -0.4442208E-03 Delta_ex -0.2579752E-02 Delta_ec 0.6481665E-03 Delta_et -0.4861727E-02 Pxc 0.4399476E+01 Qxc -0.3980077E+01 3,+1 31 3 +1 -2.168449 -0.679919 -1.236173 Rho 0.3842849E-01 |GRAD(Rho)| 0.9783154E-16 GRAD(Rho)x -0.6230003E-16 GRAD(Rho)y -0.5716635E-17 GRAD(Rho)z -0.7521328E-16 Laplacian 0.1612221E+00 (-1/4)Del**2(Rho)) -0.4030553E-01 Diamond 0.3492127E-01 Metallicity 0.1870441E+01 Ellipticity -0.3883586E+01 Gb(Abramov) 0.3943521E-01 Vb(Abramov) -0.3856488E-01 Hb(Abramov) 0.8703234E-03 Ex_ueg -0.9577587E-02 Ec_ueg -0.1786014E-02 Delta_ex -0.1106716E-01 Delta_ec 0.2383830E-02 Delta_et -0.2322104E-01 Pxc 0.5362549E+01 Qxc -0.4642598E+01 3,+1 32 3 +1 -0.765115 1.045584 -0.895851 Rho 0.1322519E-01 |GRAD(Rho)| 0.1400301E-16 GRAD(Rho)x 0.1040834E-16 GRAD(Rho)y 0.2602085E-17 GRAD(Rho)z 0.8998878E-17 Laplacian 0.5513866E-01 (-1/4)Del**2(Rho)) -0.1378467E-01 Diamond 0.2255082E-02 Metallicity 0.9243300E+00 Ellipticity -0.1349112E+01 Gb(Abramov) 0.1131337E-01 Vb(Abramov) -0.8842082E-02 Hb(Abramov) 0.2471292E-02 Ex_ueg -0.2309871E-02 Ec_ueg -0.5164196E-03 Delta_ex -0.2712519E-02 Delta_ec 0.5934711E-03 Delta_et -0.4645385E-02 Pxc 0.4472858E+01 Qxc -0.4570599E+01 3,+1 33 3 +1 1.185740 0.863711 0.881915 Rho 0.1455306E-01 |GRAD(Rho)| 0.1307783E-16 GRAD(Rho)x 0.1163484E-16 GRAD(Rho)y 0.5964806E-17 GRAD(Rho)z -0.2846031E-18 Laplacian 0.6139730E-01 (-1/4)Del**2(Rho)) -0.1534932E-01 Diamond 0.2847853E-02 Metallicity 0.9736162E+00 Ellipticity -0.1376300E+01 Gb(Abramov) 0.1272361E-01 Vb(Abramov) -0.1009789E-01 Hb(Abramov) 0.2625716E-02 Ex_ueg -0.2624163E-02 Ec_ueg -0.5786736E-03 Delta_ex -0.3096547E-02 Delta_ec 0.6538766E-03 Delta_et -0.5234755E-02 Pxc 0.4534790E+01 Qxc -0.4735675E+01 3,+1 34 3 +1 1.233638 1.892736 -1.505183 Rho 0.3849208E-01 |GRAD(Rho)| 0.1377954E-15 GRAD(Rho)x -0.1224540E-15 GRAD(Rho)y -0.2167435E-16 GRAD(Rho)z -0.5935327E-16 Laplacian 0.1634497E+00 (-1/4)Del**2(Rho)) -0.4086242E-01 Diamond 0.3347767E-01 Metallicity 0.1850041E+01 Ellipticity -0.2808815E+01 Gb(Abramov) 0.3984114E-01 Vb(Abramov) -0.3881985E-01 Hb(Abramov) 0.1021281E-02 Ex_ueg -0.9598724E-02 Ec_ueg -0.1789406E-02 Delta_ex -0.1110263E-01 Delta_ec 0.2197850E-02 Delta_et -0.2137714E-01 Pxc 0.5364195E+01 Qxc -0.5051588E+01 3,+1 35 3 -1 1.649784 1.694109 -0.434606 Rho 0.1009051E+00 |GRAD(Rho)| 0.1736091E-15 GRAD(Rho)x -0.1676448E-15 GRAD(Rho)y -0.4479110E-16 GRAD(Rho)z -0.5393906E-17 Laplacian 0.3909334E+00 (-1/4)Del**2(Rho)) -0.9773335E-01 Diamond 0.4854913E+00 Metallicity 0.3855071E+01 Ellipticity 0.1071084E+00 Gb(Abramov) 0.1279504E+00 Vb(Abramov) -0.1581675E+00 Hb(Abramov) -0.3021705E-01 Ex_ueg -0.3469520E-01 Ec_ueg -0.5379914E-02 Delta_ex -0.3807558E-01 Delta_ec 0.1069739E-01 Delta_et -0.1328946E+00 Pxc 0.6449025E+01 Qxc -0.3559334E+01 3,-1 36 3 -1 2.075860 0.529311 3.529230 Rho 0.2376984E+00 |GRAD(Rho)| 0.4832542E-14 GRAD(Rho)x -0.1755215E-14 GRAD(Rho)y -0.3805658E-14 GRAD(Rho)z -0.2406170E-14 Laplacian 0.8531166E+00 (-1/4)Del**2(Rho)) -0.2132791E+00 Diamond 0.2996068E+01 Metallicity 0.7367417E+01 Ellipticity 0.2274964E-01 Gb(Abramov) 0.4040721E+00 Vb(Abramov) -0.5948652E+00 Hb(Abramov) -0.1907930E+00 Ex_ueg -0.1087477E+00 Ec_ueg -0.1428016E-01 Delta_ex -0.1028884E+00 Delta_ec 0.1903107E-01 Delta_et -0.2640962E+00 Pxc 0.7615302E+01 Qxc -0.5406335E+01 3,-1 37 3 -1 -2.385351 -1.794465 -1.445092 Rho 0.1317328E+00 |GRAD(Rho)| 0.2918193E-13 GRAD(Rho)x 0.1701710E-13 GRAD(Rho)y -0.1928385E-13 GRAD(Rho)z 0.1378901E-13 Laplacian 0.5080792E+00 (-1/4)Del**2(Rho)) -0.1270198E+00 Diamond 0.8964358E+00 Metallicity 0.4625636E+01 Ellipticity 0.5984233E-01 Gb(Abramov) 0.1826044E+00 Vb(Abramov) -0.2381890E+00 Hb(Abramov) -0.5558462E-01 Ex_ueg -0.4950436E-01 Ec_ueg -0.7284615E-02 Delta_ex -0.5304730E-01 Delta_ec 0.1363447E-01 Delta_et -0.1786275E+00 Pxc 0.6795741E+01 Qxc -0.3890676E+01 3,-1 38 3 -1 -1.502651 -1.350642 -0.642150 Rho 0.9516734E-01 |GRAD(Rho)| 0.1406009E-15 GRAD(Rho)x 0.1922087E-16 GRAD(Rho)y 0.1392793E-15 GRAD(Rho)z 0.6742382E-18 Laplacian 0.3765423E+00 (-1/4)Del**2(Rho)) -0.9413558E-01 Diamond 0.4326357E+00 Metallicity 0.3630329E+01 Ellipticity 0.1021163E+00 Gb(Abramov) 0.1197142E+00 Vb(Abramov) -0.1452929E+00 Hb(Abramov) -0.2557865E-01 Ex_ueg -0.3208995E-01 Ec_ueg -0.5033248E-02 Delta_ex -0.3612029E-01 Delta_ec 0.1033696E-01 Delta_et -0.1268192E+00 Pxc 0.6375593E+01 Qxc -0.3494285E+01 3,-1 39 3 -1 0.329867 -3.374128 2.489537 Rho 0.2325968E+00 |GRAD(Rho)| 0.1218169E-14 GRAD(Rho)x -0.6099721E-15 GRAD(Rho)y 0.9828293E-15 GRAD(Rho)z -0.3819915E-15 Laplacian 0.8762204E+00 (-1/4)Del**2(Rho)) -0.2190551E+00 Diamond 0.2964548E+01 Metallicity 0.6918406E+01 Ellipticity 0.2622568E-01 Gb(Abramov) 0.3986221E+00 Vb(Abramov) -0.5781891E+00 Hb(Abramov) -0.1795670E+00 Ex_ueg -0.1056469E+00 Ec_ueg -0.1392885E-01 Delta_ex -0.1048945E+00 Delta_ec 0.1934040E-01 Delta_et -0.2667488E+00 Pxc 0.7584752E+01 Qxc -0.5423596E+01 3,-1 40 3 -1 1.233587 2.269652 -2.382343 Rho 0.1423305E+00 |GRAD(Rho)| 0.1402833E-15 GRAD(Rho)x 0.2859583E-16 GRAD(Rho)y 0.9201488E-16 GRAD(Rho)z 0.1019557E-15 Laplacian 0.5205543E+00 (-1/4)Del**2(Rho)) -0.1301386E+00 Diamond 0.1001331E+01 Metallicity 0.5136219E+01 Ellipticity 0.7844595E-01 Gb(Abramov) 0.1981624E+00 Vb(Abramov) -0.2661862E+00 Hb(Abramov) -0.6802384E-01 Ex_ueg -0.5488439E-01 Ec_ueg -0.7954374E-02 Delta_ex -0.5530473E-01 Delta_ec 0.1358715E-01 Delta_et -0.1799572E+00 Pxc 0.6899900E+01 Qxc -0.4070369E+01 3,-1 41 3 -1 2.282217 0.813538 2.055813 Rho 0.1439450E+00 |GRAD(Rho)| 0.3760630E-13 GRAD(Rho)x 0.2866552E-13 GRAD(Rho)y -0.2142308E-13 GRAD(Rho)z 0.1155741E-13 Laplacian 0.6084460E+00 (-1/4)Del**2(Rho)) -0.1521115E+00 Diamond 0.1185170E+01 Metallicity 0.4477672E+01 Ellipticity 0.1354270E-01 Gb(Abramov) 0.2149252E+00 Vb(Abramov) -0.2777390E+00 Hb(Abramov) -0.6281375E-01 Ex_ueg -0.5571610E-01 Ec_ueg -0.8057043E-02 Delta_ex -0.6480774E-01 Delta_ec 0.1581524E-01 Delta_et -0.2097756E+00 Pxc 0.6915204E+01 Qxc -0.4097803E+01 3,-1 42 3 -1 3.448017 1.796254 -0.489424 Rho 0.2369942E+00 |GRAD(Rho)| 0.1643837E-13 GRAD(Rho)x -0.7728952E-14 GRAD(Rho)y 0.1447562E-13 GRAD(Rho)z -0.9694394E-15 Laplacian 0.8567103E+00 (-1/4)Del**2(Rho)) -0.2141776E+00 Diamond 0.2998162E+01 Metallicity 0.7300322E+01 Ellipticity 0.2471150E-01 Gb(Abramov) 0.4033793E+00 Vb(Abramov) -0.5925810E+00 Hb(Abramov) -0.1892017E+00 Ex_ueg -0.1083183E+00 Ec_ueg -0.1423158E-01 Delta_ex -0.1032430E+00 Delta_ec 0.1912981E-01 Delta_et -0.2654431E+00 Pxc 0.7611126E+01 Qxc -0.5396968E+01 3,-1 43 3 -1 -2.436987 -2.946042 -0.524105 Rho 0.2364963E+00 |GRAD(Rho)| 0.3887838E-15 GRAD(Rho)x 0.2835189E-15 GRAD(Rho)y 0.1457710E-15 GRAD(Rho)z -0.2225325E-15 Laplacian 0.8587873E+00 (-1/4)Del**2(Rho)) -0.2146968E+00 Diamond 0.2995280E+01 Metallicity 0.7257185E+01 Ellipticity 0.2559426E-01 Gb(Abramov) 0.4028136E+00 Vb(Abramov) -0.5909305E+00 Hb(Abramov) -0.1881168E+00 Ex_ueg -0.1080150E+00 Ec_ueg -0.1419725E-01 Delta_ex -0.1034227E+00 Delta_ec 0.1916328E-01 Delta_et -0.2657782E+00 Pxc 0.7608166E+01 Qxc -0.5396923E+01 3,-1 44 3 -1 -1.336868 -2.869534 -1.590846 Rho 0.2383116E+00 |GRAD(Rho)| 0.4474709E-15 GRAD(Rho)x -0.1674008E-15 GRAD(Rho)y 0.2386871E-15 GRAD(Rho)z 0.3394637E-15 Laplacian 0.8557221E+00 (-1/4)Del**2(Rho)) -0.2139305E+00 Diamond 0.3012654E+01 Metallicity 0.7376592E+01 Ellipticity 0.2440194E-01 Gb(Abramov) 0.4056334E+00 Vb(Abramov) -0.5973363E+00 Hb(Abramov) -0.1917029E+00 Ex_ueg -0.1091219E+00 Ec_ueg -0.1432248E-01 Delta_ex -0.1032617E+00 Delta_ec 0.1905653E-01 Delta_et -0.2643971E+00 Pxc 0.7618927E+01 Qxc -0.5418706E+01 3,-1 45 3 -1 -1.048973 -2.560391 -0.146598 Rho 0.1439568E+00 |GRAD(Rho)| 0.2464311E-15 GRAD(Rho)x -0.1165788E-15 GRAD(Rho)y 0.7358006E-16 GRAD(Rho)z -0.2042637E-15 Laplacian 0.6114718E+00 (-1/4)Del**2(Rho)) -0.1528679E+00 Diamond 0.1191014E+01 Metallicity 0.4456122E+01 Ellipticity 0.9665493E-02 Gb(Abramov) 0.2154450E+00 Vb(Abramov) -0.2780220E+00 Hb(Abramov) -0.6257705E-01 Ex_ueg -0.5572216E-01 Ec_ueg -0.8057791E-02 Delta_ex -0.6512957E-01 Delta_ec 0.1589045E-01 Delta_et -0.2107690E+00 Pxc 0.6915315E+01 Qxc -0.4098662E+01 3,-1 46 3 -1 0.397629 -1.460763 1.823798 Rho 0.7556631E-01 |GRAD(Rho)| 0.3486736E-11 GRAD(Rho)x -0.2469219E-11 GRAD(Rho)y -0.2184751E-11 GRAD(Rho)z -0.1134527E-11 Laplacian 0.2975807E+00 (-1/4)Del**2(Rho)) -0.7439518E-01 Diamond 0.2566751E+00 Metallicity 0.3127678E+01 Ellipticity 0.4798584E-01 Gb(Abramov) 0.8837749E-01 Vb(Abramov) -0.1023598E+00 Hb(Abramov) -0.1398230E-01 Ex_ueg -0.2359515E-01 Ec_ueg -0.3870521E-02 Delta_ex -0.2702690E-01 Delta_ec 0.8492004E-02 Delta_et -0.9910676E-01 Pxc 0.6096116E+01 Qxc -0.3182630E+01 3,-1 47 3 -1 0.108528 0.113188 0.890109 Rho 0.1188903E+00 |GRAD(Rho)| 0.5924546E-13 GRAD(Rho)x -0.4080935E-13 GRAD(Rho)y -0.2008726E-13 GRAD(Rho)z -0.3796213E-13 Laplacian 0.5671967E+00 (-1/4)Del**2(Rho)) -0.1417992E+00 Diamond 0.1034934E+01 Metallicity 0.3492398E+01 Ellipticity 0.3664679E-01 Gb(Abramov) 0.1770693E+00 Vb(Abramov) -0.2123395E+00 Hb(Abramov) -0.3527014E-01 Ex_ueg -0.4317647E-01 Ec_ueg -0.6482937E-02 Delta_ex -0.5982901E-01 Delta_ec 0.1923392E-01 Delta_et -0.2533277E+00 Pxc 0.6660018E+01 Qxc -0.3110599E+01 3,-1 48 3 -1 0.889373 -2.050558 2.827866 Rho 0.1499621E+00 |GRAD(Rho)| 0.1901961E-12 GRAD(Rho)x -0.1466151E-12 GRAD(Rho)y -0.8673905E-13 GRAD(Rho)z -0.8458676E-13 Laplacian 0.5652827E+00 (-1/4)Del**2(Rho)) -0.1413207E+00 Diamond 0.1165461E+01 Metallicity 0.5160006E+01 Ellipticity 0.7254304E-01 Gb(Abramov) 0.2157497E+00 Vb(Abramov) -0.2901787E+00 Hb(Abramov) -0.7442903E-01 Ex_ueg -0.5884288E-01 Ec_ueg -0.8441091E-02 Delta_ex -0.6090418E-01 Delta_ec 0.1470392E-01 Delta_et -0.1965626E+00 Pxc 0.6971004E+01 Qxc -0.4142036E+01 3,-1 49 3 +1 1.047820 -1.175922 2.335491 Rho 0.4016057E-01 |GRAD(Rho)| 0.2073408E-11 GRAD(Rho)x 0.9509147E-12 GRAD(Rho)y -0.1227129E-11 GRAD(Rho)z 0.1374386E-11 Laplacian 0.1713699E+00 (-1/4)Del**2(Rho)) -0.4284249E-01 Diamond 0.4050883E-01 Metallicity 0.1893847E+01 Ellipticity -0.4655134E+01 Gb(Abramov) 0.4208451E-01 Vb(Abramov) -0.4132654E-01 Hb(Abramov) 0.7579739E-03 Ex_ueg -0.1015745E-01 Ec_ueg -0.1878680E-02 Delta_ex -0.1197021E-01 Delta_ec 0.2642435E-02 Delta_et -0.2599920E-01 Pxc 0.5406697E+01 Qxc -0.4529991E+01 3,+1 50 3 -1 2.304981 2.372674 -1.276606 Rho 0.1321120E+00 |GRAD(Rho)| 0.4372013E-12 GRAD(Rho)x -0.1293255E-12 GRAD(Rho)y 0.7351986E-13 GRAD(Rho)z -0.4111140E-12 Laplacian 0.5047698E+00 (-1/4)Del**2(Rho)) -0.1261925E+00 Diamond 0.8946570E+00 Metallicity 0.4678321E+01 Ellipticity 0.6791236E-01 Gb(Abramov) 0.1825231E+00 Vb(Abramov) -0.2388538E+00 Hb(Abramov) -0.5633066E-01 Ex_ueg -0.4969445E-01 Ec_ueg -0.7308455E-02 Delta_ex -0.5274975E-01 Delta_ec 0.1355705E-01 Delta_et -0.1777361E+00 Pxc 0.6799584E+01 Qxc -0.3890945E+01 3,-1 51 3 -1 2.760407 3.101079 -0.051803 Rho 0.2353547E+00 |GRAD(Rho)| 0.1065730E-13 GRAD(Rho)x -0.1518710E-14 GRAD(Rho)y -0.1024582E-13 GRAD(Rho)z -0.2508952E-14 Laplacian 0.8524757E+00 (-1/4)Del**2(Rho)) -0.2131189E+00 Diamond 0.2952150E+01 Metallicity 0.7252190E+01 Ellipticity 0.2703597E-01 Gb(Abramov) 0.3996758E+00 Vb(Abramov) -0.5862326E+00 Hb(Abramov) -0.1865568E+00 Ex_ueg -0.1073204E+00 Ec_ueg -0.1411859E-01 Delta_ex -0.1025123E+00 Delta_ec 0.1901187E-01 Delta_et -0.2634649E+00 Pxc 0.7601354E+01 Qxc -0.5392015E+01 3,-1 52 3 -1 -2.901003 -0.407940 -1.878047 Rho 0.1556070E+00 |GRAD(Rho)| 0.5561169E-12 GRAD(Rho)x -0.2532770E-13 GRAD(Rho)y -0.5535125E-12 GRAD(Rho)z -0.4741778E-13 Laplacian 0.5839060E+00 (-1/4)Del**2(Rho)) -0.1459765E+00 Diamond 0.1257630E+01 Metallicity 0.5312744E+01 Ellipticity 0.7473246E-01 Gb(Abramov) 0.2265736E+00 Vb(Abramov) -0.3071708E+00 Hb(Abramov) -0.8059714E-01 Ex_ueg -0.6181455E-01 Ec_ueg -0.8803406E-02 Delta_ex -0.6347504E-01 Delta_ec 0.1503591E-01 Delta_et -0.2020246E+00 Pxc 0.7021663E+01 Qxc -0.4221563E+01 3,-1 53 3 -1 -3.264929 0.799013 -2.626362 Rho 0.2333200E+00 |GRAD(Rho)| 0.6639350E-13 GRAD(Rho)x 0.2833725E-13 GRAD(Rho)y -0.1364826E-13 GRAD(Rho)z 0.5847070E-13 Laplacian 0.8787108E+00 (-1/4)Del**2(Rho)) -0.2196777E+00 Diamond 0.2984946E+01 Metallicity 0.6934587E+01 Ellipticity 0.2195901E-01 Gb(Abramov) 0.4003475E+00 Vb(Abramov) -0.5810173E+00 Hb(Abramov) -0.1806698E+00 Ex_ueg -0.1060851E+00 Ec_ueg -0.1397857E-01 Delta_ex -0.1052825E+00 Delta_ec 0.1938601E-01 Delta_et -0.2674449E+00 Pxc 0.7589125E+01 Qxc -0.5430850E+01 3,-1 54 3 -1 -2.044440 0.104663 -1.094681 Rho 0.6433317E-01 |GRAD(Rho)| 0.4272150E-14 GRAD(Rho)x -0.3744147E-14 GRAD(Rho)y 0.1878381E-14 GRAD(Rho)z 0.8392301E-15 Laplacian 0.2466581E+00 (-1/4)Del**2(Rho)) -0.6166452E-01 Diamond 0.1706851E+00 Metallicity 0.2885644E+01 Ellipticity 0.2671198E-01 Gb(Abramov) 0.7076665E-01 Vb(Abramov) -0.7986879E-01 Hb(Abramov) -0.9102136E-02 Ex_ueg -0.1903845E-01 Ec_ueg -0.3221268E-02 Delta_ex -0.2147786E-01 Delta_ec 0.7035273E-02 Delta_et -0.7896232E-01 Pxc 0.5910237E+01 Qxc -0.3052882E+01 3,-1 55 3 -1 -0.704703 0.166927 0.133912 Rho 0.1189339E+00 |GRAD(Rho)| 0.7443325E-14 GRAD(Rho)x 0.4230105E-14 GRAD(Rho)y 0.3568427E-14 GRAD(Rho)z 0.4977511E-14 Laplacian 0.5671350E+00 (-1/4)Del**2(Rho)) -0.1417838E+00 Diamond 0.1036334E+01 Metallicity 0.3494913E+01 Ellipticity 0.3165121E-01 Gb(Abramov) 0.1771095E+00 Vb(Abramov) -0.2124352E+00 Hb(Abramov) -0.3532572E-01 Ex_ueg -0.4319758E-01 Ec_ueg -0.6485639E-02 Delta_ex -0.5984177E-01 Delta_ec 0.1925595E-01 Delta_et -0.2536706E+00 Pxc 0.6660498E+01 Qxc -0.3107703E+01 3,-1 56 3 -1 -0.178797 -2.596461 1.331015 Rho 0.1480687E+00 |GRAD(Rho)| 0.3349524E-12 GRAD(Rho)x 0.7198159E-13 GRAD(Rho)y 0.4368031E-13 GRAD(Rho)z 0.3241972E-12 Laplacian 0.6116890E+00 (-1/4)Del**2(Rho)) -0.1529223E+00 Diamond 0.1236262E+01 Metallicity 0.4668612E+01 Ellipticity 0.1461930E-01 Gb(Abramov) 0.2209373E+00 Vb(Abramov) -0.2889523E+00 Hb(Abramov) -0.6801504E-01 Ex_ueg -0.5785435E-01 Ec_ueg -0.8319996E-02 Delta_ex -0.6564121E-01 Delta_ec 0.1585616E-01 Delta_et -0.2113415E+00 Pxc 0.6953650E+01 Qxc -0.4139794E+01 3,-1 57 3 -1 -3.484038 0.885131 -1.143366 Rho 0.2403224E+00 |GRAD(Rho)| 0.2514030E-12 GRAD(Rho)x 0.1691861E-12 GRAD(Rho)y -0.7725477E-13 GRAD(Rho)z -0.1691486E-12 Laplacian 0.8509295E+00 (-1/4)Del**2(Rho)) -0.2127324E+00 Diamond 0.3032190E+01 Metallicity 0.7522752E+01 Ellipticity 0.4675504E-02 Gb(Abramov) 0.4085437E+00 Vb(Abramov) -0.6043551E+00 Hb(Abramov) -0.1958114E+00 Ex_ueg -0.1103513E+00 Ec_ueg -0.1446141E-01 Delta_ex -0.1029404E+00 Delta_ec 0.1895940E-01 Delta_et -0.2633808E+00 Pxc 0.7630746E+01 Qxc -0.5429517E+01 3,-1 58 3 -1 0.535549 1.591618 -1.593230 Rho 0.6559085E-01 |GRAD(Rho)| 0.6984102E-13 GRAD(Rho)x -0.9588635E-14 GRAD(Rho)y 0.1509183E-13 GRAD(Rho)z -0.6751343E-13 Laplacian 0.2586630E+00 (-1/4)Del**2(Rho)) -0.6466575E-01 Diamond 0.1869696E+00 Metallicity 0.2841958E+01 Ellipticity 0.3666033E-01 Gb(Abramov) 0.7374005E-01 Vb(Abramov) -0.8281435E-01 Hb(Abramov) -0.9074303E-02 Ex_ueg -0.1953632E-01 Ec_ueg -0.3293262E-02 Delta_ex -0.2273226E-01 Delta_ec 0.7548006E-02 Delta_et -0.8521983E-01 Pxc 0.5932209E+01 Qxc -0.3011691E+01 3,-1 59 3 -1 0.141062 2.640824 -3.291296 Rho 0.2225996E+00 |GRAD(Rho)| 0.3487569E-10 GRAD(Rho)x -0.6258156E-11 GRAD(Rho)y 0.2533788E-10 GRAD(Rho)z -0.2313312E-10 Laplacian 0.8337199E+00 (-1/4)Del**2(Rho)) -0.2084300E+00 Diamond 0.2682286E+01 Metallicity 0.6757720E+01 Ellipticity 0.2858840E-01 Gb(Abramov) 0.3737052E+00 Vb(Abramov) -0.5389805E+00 Hb(Abramov) -0.1652753E+00 Ex_ueg -0.9963628E-01 Ec_ueg -0.1324457E-01 Delta_ex -0.9871291E-01 Delta_ec 0.1870990E-01 Delta_et -0.2578441E+00 Pxc 0.7522801E+01 Qxc -0.5275972E+01 3,-1 60 3 -1 1.863085 -0.882798 3.025100 Rho 0.1363320E+00 |GRAD(Rho)| 0.1091786E-15 GRAD(Rho)x -0.2904307E-16 GRAD(Rho)y -0.1026875E-15 GRAD(Rho)z 0.2305962E-16 Laplacian 0.5204937E+00 (-1/4)Del**2(Rho)) -0.1301234E+00 Diamond 0.9580542E+00 Metallicity 0.4781094E+01 Ellipticity 0.6623202E-01 Gb(Abramov) 0.1904377E+00 Vb(Abramov) -0.2507519E+00 Hb(Abramov) -0.6031425E-01 Ex_ueg -0.5182215E-01 Ec_ueg -0.7574392E-02 Delta_ex -0.5480642E-01 Delta_ec 0.1387533E-01 Delta_et -0.1828437E+00 Pxc 0.6841757E+01 Qxc -0.3949917E+01 3,-1 61 3 -1 0.150403 0.846995 0.074653 Rho 0.1205173E+00 |GRAD(Rho)| 0.3778837E-15 GRAD(Rho)x -0.2517409E-15 GRAD(Rho)y -0.1932202E-15 GRAD(Rho)z 0.2051549E-15 Laplacian 0.5766554E+00 (-1/4)Del**2(Rho)) -0.1441638E+00 Diamond 0.1077186E+01 Metallicity 0.3513816E+01 Ellipticity 0.3586825E-01 Gb(Abramov) 0.1805368E+00 Vb(Abramov) -0.2169097E+00 Hb(Abramov) -0.3637291E-01 Ex_ueg -0.4396605E-01 Ec_ueg -0.6583873E-02 Delta_ex -0.6111477E-01 Delta_ec 0.1968072E-01 Delta_et -0.2602033E+00 Pxc 0.6677840E+01 Qxc -0.3105311E+01 3,-1 62 3 -1 3.147821 -0.204433 2.718643 Rho 0.2362184E+00 |GRAD(Rho)| 0.5099751E-14 GRAD(Rho)x 0.2214266E-14 GRAD(Rho)y 0.3622238E-14 GRAD(Rho)z -0.2825575E-14 Laplacian 0.8564138E+00 (-1/4)Del**2(Rho)) -0.2141034E+00 Diamond 0.2983565E+01 Metallicity 0.7263051E+01 Ellipticity 0.2573302E-01 Gb(Abramov) 0.4019097E+00 Vb(Abramov) -0.5897159E+00 Hb(Abramov) -0.1878062E+00 Ex_ueg -0.1078458E+00 Ec_ueg -0.1417810E-01 Delta_ex -0.1031096E+00 Delta_ec 0.1912455E-01 Delta_et -0.2652612E+00 Pxc 0.7606511E+01 Qxc -0.5391479E+01 3,-1 63 3 -1 -0.614944 0.994519 0.924917 Rho 0.1713492E+00 |GRAD(Rho)| 0.7771618E-14 GRAD(Rho)x 0.3542755E-14 GRAD(Rho)y -0.5206959E-14 GRAD(Rho)z -0.4553516E-14 Laplacian 0.1079028E+01 (-1/4)Del**2(Rho)) -0.2697569E+00 Diamond 0.2944163E+01 Metallicity 0.3375856E+01 Ellipticity 0.2874169E-02 Gb(Abramov) 0.3316147E+00 Vb(Abramov) -0.3934725E+00 Hb(Abramov) -0.6185778E-01 Ex_ueg -0.7029014E-01 Ec_ueg -0.9823899E-02 Delta_ex -0.1229229E+00 Delta_ec 0.3210777E-01 Delta_et -0.4504336E+00 Pxc 0.7155015E+01 Qxc -0.3828448E+01 3,-1 64 3 -1 -0.624136 1.924996 -2.248380 Rho 0.1307954E+00 |GRAD(Rho)| 0.1971920E-15 GRAD(Rho)x -0.1194926E-15 GRAD(Rho)y -0.2353269E-16 GRAD(Rho)z 0.1550883E-15 Laplacian 0.5253055E+00 (-1/4)Del**2(Rho)) -0.1313264E+00 Diamond 0.9006175E+00 Metallicity 0.4421013E+01 Ellipticity 0.8148011E-02 Gb(Abramov) 0.1843169E+00 Vb(Abramov) -0.2373073E+00 Hb(Abramov) -0.5299048E-01 Ex_ueg -0.4903523E-01 Ec_ueg -0.7225724E-02 Delta_ex -0.5453316E-01 Delta_ec 0.1373006E-01 Delta_et -0.1789499E+00 Pxc 0.6786203E+01 Qxc -0.3971808E+01 3,-1 65 3 -1 1.418258 -0.241717 2.032611 Rho 0.9257225E-01 |GRAD(Rho)| 0.1012276E-12 GRAD(Rho)x 0.7438704E-13 GRAD(Rho)y 0.2302667E-13 GRAD(Rho)z 0.6467889E-13 Laplacian 0.3529058E+00 (-1/4)Del**2(Rho)) -0.8822645E-01 Diamond 0.3918555E+00 Metallicity 0.3699040E+01 Ellipticity 0.8799324E-01 Gb(Abramov) 0.1132098E+00 Vb(Abramov) -0.1381932E+00 Hb(Abramov) -0.2498338E-01 Ex_ueg -0.3092854E-01 Ec_ueg -0.4877346E-02 Delta_ex -0.3363030E-01 Delta_ec 0.9736500E-02 Delta_et -0.1187751E+00 Pxc 0.6341265E+01 Qxc -0.3454044E+01 3,-1 66 3 -1 -2.102292 1.291156 -1.837971 Rho 0.1494137E+00 |GRAD(Rho)| 0.2520727E-15 GRAD(Rho)x -0.4469623E-16 GRAD(Rho)y -0.2369253E-15 GRAD(Rho)z 0.7354787E-16 Laplacian 0.6046886E+00 (-1/4)Del**2(Rho)) -0.1511721E+00 Diamond 0.1224684E+01 Metallicity 0.4794376E+01 Ellipticity 0.1613466E-01 Gb(Abramov) 0.2215774E+00 Vb(Abramov) -0.2919827E+00 Hb(Abramov) -0.7040529E-01 Ex_ueg -0.5855611E-01 Ec_ueg -0.8405992E-02 Delta_ex -0.6492578E-01 Delta_ec 0.1544725E-01 Delta_et -0.2057275E+00 Pxc 0.6965997E+01 Qxc -0.4203064E+01 3,-1 67 3 -1 0.398859 1.179697 -3.163102 Rho 0.2288434E+00 |GRAD(Rho)| 0.6537846E-15 GRAD(Rho)x -0.6173854E-16 GRAD(Rho)y 0.6120321E-15 GRAD(Rho)z 0.2214483E-15 Laplacian 0.8037739E+00 (-1/4)Del**2(Rho)) -0.2009435E+00 Diamond 0.2722802E+01 Metallicity 0.7340232E+01 Ellipticity 0.4140553E-02 Gb(Abramov) 0.3797909E+00 Vb(Abramov) -0.5586384E+00 Hb(Abramov) -0.1788475E+00 Ex_ueg -0.1033799E+00 Ec_ueg -0.1367130E-01 Delta_ex -0.9613308E-01 Delta_ec 0.1839391E-01 Delta_et -0.2559122E+00 Pxc 0.7561822E+01 Qxc -0.5226354E+01 3,-1 68 3 -1 -0.669373 -2.278644 2.785387 Rho 0.2408032E+00 |GRAD(Rho)| 0.1477121E-13 GRAD(Rho)x -0.5647934E-14 GRAD(Rho)y 0.1360332E-13 GRAD(Rho)z -0.1113150E-14 Laplacian 0.8580835E+00 (-1/4)Del**2(Rho)) -0.2145209E+00 Diamond 0.3070892E+01 Metallicity 0.7484926E+01 Ellipticity 0.6712783E-02 Gb(Abramov) 0.4106261E+00 Vb(Abramov) -0.6067312E+00 Hb(Abramov) -0.1961052E+00 Ex_ueg -0.1106458E+00 Ec_ueg -0.1449466E-01 Delta_ex -0.1038909E+00 Delta_ec 0.1916281E-01 Delta_et -0.2664696E+00 Pxc 0.7633556E+01 Qxc -0.5421486E+01 3,-1 69 3 -1 2.458074 1.816900 0.648353 Rho 0.1433559E+00 |GRAD(Rho)| 0.5419027E-15 GRAD(Rho)x -0.9334303E-17 GRAD(Rho)y -0.1910364E-15 GRAD(Rho)z 0.5070271E-15 Laplacian 0.6059036E+00 (-1/4)Del**2(Rho)) -0.1514759E+00 Diamond 0.1175378E+01 Metallicity 0.4465828E+01 Ellipticity 0.1515781E-01 Gb(Abramov) 0.2137282E+00 Vb(Abramov) -0.2759804E+00 Hb(Abramov) -0.6225226E-01 Ex_ueg -0.5541223E-01 Ec_ueg -0.8019559E-02 Delta_ex -0.6448263E-01 Delta_ec 0.1578305E-01 Delta_et -0.2092588E+00 Pxc 0.6909636E+01 Qxc -0.4085562E+01 3,-1 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 30 31 32 33 34 48 46 68 56 39 60 67 58 40 59 64 53 42 35 69 50 51 37 44 38 43 45 52 54 57 66 65 41 36 62 47 55 61 63 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 1.927447 2.204523 1.742616 1.916558 1.755200 1.964830 1.735996 2.244450 1.926185 1.745342 1.945045 1.753954 1.749044 2.085345 1.927189 1.977775 1.751917 1.977140 1.747017 2.103752 1.750025 1.924108 1.911985 2.277876 1.743535 1.915920 2.123884 1.925355 1.747954 1.750385 1.711537 1.710162 1.707353 1.566604 1.927924 2.205129 1.742683 1.916865 1.755218 1.965563 1.736055 2.245299 1.926774 1.745374 1.945452 1.753962 1.749054 2.085851 1.927617 1.978514 1.751931 1.978017 1.747036 2.104298 1.750033 1.924649 1.912432 2.278373 1.743620 1.916382 2.124431 1.925842 1.747973 1.750393 1.711579 1.710414 1.707426 1.566605 23 25 22 23 21 23 21 25 23 21 23 21 21 25 23 23 23 23 21 25 20 25 23 27 24 23 25 23 21 20 21 22 21 22 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 W O Mo O O W O W W O W O O O O O Si O O O O O O O O O O O O 2.4018 -1.0015 2.2273 -0.7383 -0.8115 2.3790 -0.8129 2.3802 2.3445 -0.9973 2.3799 -0.8095 -1.1365 -1.1409 -1.1241 -1.0270 1.8695 -0.8103 -0.8042 -1.0091 -0.9590 -0.7345 -0.9889 -0.8087 -0.8153 -1.0027 -0.8192 -0.8178 -0.8129 2.1045 1.9384 1.9914 1.9776 1.9598 2.1143 1.9618 2.1107 2.1160 1.9386 2.1139 1.9629 1.8969 1.8948 1.8955 1.8968 2.4059 1.9611 1.9638 1.9248 1.9408 1.9721 1.9371 1.9651 1.9623 1.9268 1.9611 1.9598 1.9609 6.1122 5.0282 6.1216 4.7274 4.8181 6.1210 4.8166 6.1197 6.1294 5.0232 6.1180 4.8118 5.2092 5.2185 5.1995 5.1055 7.1414 4.8149 4.8052 5.0530 4.9862 4.7314 5.0202 4.8081 4.8184 5.0445 4.8240 4.8248 4.8179 3.3541 0.0349 3.6596 0.0333 0.0335 3.3586 0.0345 3.3621 3.3829 0.0354 3.3611 0.0348 0.0304 0.0276 0.0291 0.0247 0.5832 0.0343 0.0351 0.0313 0.0320 0.0310 0.0316 0.0355 0.0347 0.0314 0.0341 0.0333 0.0342 14.0274 0.0000 0.0000 0.0000 0.0000 14.0272 0.0000 14.0272 14.0271 0.0000 14.0271 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 W O Mo O O W O W W O W O O O O O Si O O O O O O O O O O O O 2.438147 -0.971868 3.106054 -1.019964 -0.867218 2.435008 -0.857354 2.440499 2.415499 -0.971540 2.435041 -0.851054 -1.036810 -1.048983 -1.098261 -1.094555 1.761813 -0.858211 -0.851665 -0.993841 -1.094393 -1.017402 -1.110303 -0.853848 -0.859233 -0.982895 -0.864741 -0.867871 -0.860050 1.932089 -0.794320 2.320158 -0.782556 -0.765277 1.921210 -0.736628 1.922534 1.920353 -0.793520 1.920492 -0.743994 -0.765299 -0.765194 -0.841073 -1.083032 1.441832 -0.748287 -0.728283 -0.745327 -0.888986 -0.804216 -0.871965 -0.743402 -0.759006 -0.750532 -0.759053 -0.764457 -0.744258 2.076600 -0.852044 2.396374 -0.793273 -0.770860 2.061429 -0.747322 2.055734 2.008496 -0.854162 2.048728 -0.731148 -0.868586 -0.871800 -0.994638 -1.078383 1.511015 -0.764871 -0.716841 -0.824748 -0.916671 -0.790514 -0.927394 -0.761233 -0.757535 -0.834777 -0.769148 -0.775640 -0.756787 1.62660878 -2.21718477 -3.78593205 4.67921424 -5.08536052 -36.92611388 -48.04842622 10.52576049 33.23737131 -5.44039997 -203.7501 231.3396 -41.4044 -222.9096 -21.6696 -258.3942 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 Apr15-2024 22:32:48 Nodes: 1 Procs: 1 0 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Apr15-2024 22:32:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 22:32:50 Nodes: 1 Procs: 1 Apr15-2024 22:32:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 22:32:51 Nodes: 1 Procs: 1 Apr15-2024 22:32:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 22:32:54 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -9.41355006 -9.46450067 -9.47699560 -9.48537328 -9.48912544 -9.49157957 -9.49250586 -9.49340105 -9.49386914 -9.49445674 -9.49461246 -9.49498431 -9.49519367 -9.49530521 -9.49546008 -9.49550943 -9.49555549 -9.49559207 -9.49561384 -9.49563821 -9.49567269 -9.49568919 -9.49570595 -9.49569784 -9.49563547 -9.49571774 -9.49573270 -9.49570784 -9.49569237 -9.49570514 -9.49567035 -9.49552328 -9.49539624 -9.49521349 -9.49556918 -9.49565306 -9.49571022 -9.49573141 -9.49573560 -9.49576303 -9.49575869 -9.49575787 -9.49576375 -9.49575791 -9.49574117 -9.49574393 -9.49573393 -9.49572241 -9.49571756 -9.49571547 -9.49571561 -9.49570250 -9.49569322 -9.49567794 -9.49567493 -9.49568886 -9.49571367 -9.49568115 -9.49569474 -9.49567450 -9.49563380 -9.49566696 -9.49564566 -9.49566933 -9.49566695 -9.49562281 -9.49561410 -9.49570790 -9.49575739 -9.49575308 -9.49576849 -9.49574700 -9.49571779 -9.49572570 -9.49581327 -9.49580221 -9.49578278 -9.49579029 -9.49578532 -9.49581249 -9.49579494 -9.49581056 GEOMETRY CONVERGED