ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.39 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.02 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 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.03 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 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Apr15-2024 19:00:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.26 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 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Apr15-2024 19:00:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 19:00:49 Nodes: 1 Procs: 1 Apr15-2024 19:00:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:51 Hydrogen (TZP) 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) 0.42 0.02 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 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Apr15-2024 19:00:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 19:00:49 Nodes: 1 Procs: 1 Apr15-2024 19:00:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 19:00:51 Nodes: 1 Procs: 1 Apr15-2024 19:00:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:52 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1163.3740999999995 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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.O ADF 2019 Apr15-2024 19:00:51 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr15-2024 19:00:48 1 1 Molybdenum TZP 3d t21.W ADF 2019 Apr15-2024 19:00:49 1 1 Tungsten TZP 4d t21.Si ADF 2019 Apr15-2024 19:00:47 1 1 Silicon TZP 1s t21.H ADF 2019 Apr15-2024 19:00:46 1 1 Hydrogen TZP 1 1 -7.22205625 0.43785948 0.00100000 F 0.14676610 0.00066667 F 0.43785948 0.14676610 0.21925147 0.01000000 F 0.06287452 0.00666667 F Cartesian 1163.3740999999995 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-1 -1.653850 -1.827672 -0.050173 Rho 0.1360588E+00 |GRAD(Rho)| 0.1987806E-15 GRAD(Rho)x -0.1520865E-15 GRAD(Rho)y -0.1263502E-15 GRAD(Rho)z 0.2047109E-16 Laplacian 0.5615122E+00 (-1/4)Del**2(Rho)) -0.1403781E+00 Diamond 0.1021349E+01 Metallicity 0.4417044E+01 Ellipticity 0.1298087E-01 Gb(Abramov) 0.1969281E+00 Vb(Abramov) -0.2534780E+00 Hb(Abramov) -0.5654999E-01 Ex_ueg -0.5168374E-01 Ec_ueg -0.7557141E-02 Delta_ex -0.5898668E-01 Delta_ec 0.1477913E-01 Delta_et -0.1943078E+00 Pxc 0.6839060E+01 Qxc -0.3991215E+01 3,-1 31 3 +1 -0.314035 -1.070230 0.509821 Rho 0.1468438E-01 |GRAD(Rho)| 0.8766644E-17 GRAD(Rho)x 0.2290483E-17 GRAD(Rho)y -0.7978547E-17 GRAD(Rho)z -0.2819667E-17 Laplacian 0.6083331E-01 (-1/4)Del**2(Rho)) -0.1520833E-01 Diamond 0.2994957E-02 Metallicity 0.9974653E+00 Ellipticity -0.1461675E+01 Gb(Abramov) 0.1266718E-01 Vb(Abramov) -0.1012603E-01 Hb(Abramov) 0.2541146E-02 Ex_ueg -0.2655783E-02 Ec_ueg -0.5848654E-03 Delta_ex -0.3106160E-02 Delta_ec 0.7022863E-03 Delta_et -0.5588684E-02 Pxc 0.4540845E+01 Qxc -0.4422925E+01 3,+1 32 3 -1 0.670456 -3.147990 -1.195478 Rho 0.2295127E+00 |GRAD(Rho)| 0.1412219E-13 GRAD(Rho)x 0.1209368E-13 GRAD(Rho)y 0.6580186E-14 GRAD(Rho)z 0.3143319E-14 Laplacian 0.8350187E+00 (-1/4)Del**2(Rho)) -0.2087547E+00 Diamond 0.2816582E+01 Metallicity 0.7100053E+01 Ellipticity 0.3324272E-01 Gb(Abramov) 0.3861980E+00 Vb(Abramov) -0.5636413E+00 Hb(Abramov) -0.1774433E+00 Ex_ueg -0.1037833E+00 Ec_ueg -0.1371717E-01 Delta_ex -0.9982116E-01 Delta_ec 0.1887080E-01 Delta_et -0.2616825E+00 Pxc 0.7565939E+01 Qxc -0.5289715E+01 3,-1 33 3 -1 -0.088722 -2.536445 -0.079256 Rho 0.1379906E+00 |GRAD(Rho)| 0.6990562E-15 GRAD(Rho)x -0.6531640E-15 GRAD(Rho)y 0.1195536E-15 GRAD(Rho)z 0.2185481E-15 Laplacian 0.5647524E+00 (-1/4)Del**2(Rho)) -0.1411881E+00 Diamond 0.1027949E+01 Metallicity 0.4496117E+01 Ellipticity 0.9655944E-02 Gb(Abramov) 0.1999251E+00 Vb(Abramov) -0.2586621E+00 Hb(Abramov) -0.5873701E-01 Ex_ueg -0.5266448E-01 Ec_ueg -0.7679230E-02 Delta_ex -0.5934246E-01 Delta_ec 0.1447927E-01 Delta_et -0.1901129E+00 Pxc 0.6858041E+01 Qxc -0.4098444E+01 3,-1 34 3 +1 1.520754 0.644824 0.287686 Rho 0.1407524E-01 |GRAD(Rho)| 0.9103144E-17 GRAD(Rho)x 0.6185670E-17 GRAD(Rho)y -0.2499601E-17 GRAD(Rho)z -0.6193280E-17 Laplacian 0.6371373E-01 (-1/4)Del**2(Rho)) -0.1592843E-01 Diamond 0.2700467E-02 Metallicity 0.8874416E+00 Ellipticity -0.1265949E+01 Gb(Abramov) 0.1297488E-01 Vb(Abramov) -0.1002133E-01 Hb(Abramov) 0.2953552E-02 Ex_ueg -0.2509918E-02 Ec_ueg -0.5561973E-03 Delta_ex -0.3155648E-02 Delta_ec 0.6277689E-03 Delta_et -0.5031790E-02 Pxc 0.4512639E+01 Qxc -0.5026767E+01 3,+1 35 3 -1 1.805936 -2.427176 -0.622802 Rho 0.1127854E+00 |GRAD(Rho)| 0.5395474E-16 GRAD(Rho)x 0.2746420E-16 GRAD(Rho)y 0.4640046E-16 GRAD(Rho)z -0.1956646E-17 Laplacian 0.4265609E+00 (-1/4)Del**2(Rho)) -0.1066402E+00 Diamond 0.6196275E+00 Metallicity 0.4253245E+01 Ellipticity 0.6899864E-01 Gb(Abramov) 0.1466880E+00 Vb(Abramov) -0.1867357E+00 Hb(Abramov) -0.4004775E-01 Ex_ueg -0.4024596E-01 Ec_ueg -0.6105852E-02 Delta_ex -0.4285245E-01 Delta_ec 0.1174204E-01 Delta_et -0.1494935E+00 Pxc 0.6591375E+01 Qxc -0.3649489E+01 3,-1 36 3 -1 3.632330 -0.485913 0.562013 Rho 0.2526862E+00 |GRAD(Rho)| 0.8902786E-15 GRAD(Rho)x -0.3708514E-15 GRAD(Rho)y -0.2588533E-17 GRAD(Rho)z -0.8093569E-15 Laplacian 0.8994521E+00 (-1/4)Del**2(Rho)) -0.2248630E+00 Diamond 0.3414606E+01 Metallicity 0.7737563E+01 Ellipticity 0.1912971E-01 Gb(Abramov) 0.4398907E+00 Vb(Abramov) -0.6549183E+00 Hb(Abramov) -0.2150276E+00 Ex_ueg -0.1179851E+00 Ec_ueg -0.1532048E-01 Delta_ex -0.1102974E+00 Delta_ec 0.1983078E-01 Delta_et -0.2763265E+00 Pxc 0.7701135E+01 Qxc -0.5561927E+01 3,-1 37 3 -1 4.009027 -0.374035 -0.897428 Rho 0.1600008E+00 |GRAD(Rho)| 0.3077176E-15 GRAD(Rho)x -0.1135973E-15 GRAD(Rho)y 0.9047159E-16 GRAD(Rho)z 0.2712945E-15 Laplacian 0.6306733E+00 (-1/4)Del**2(Rho)) -0.1576683E+00 Diamond 0.1408343E+01 Metallicity 0.5152430E+01 Ellipticity 0.1154731E+00 Gb(Abramov) 0.2405081E+00 Vb(Abramov) -0.3233478E+00 Hb(Abramov) -0.8283973E-01 Ex_ueg -0.6415263E-01 Ec_ueg -0.9086750E-02 Delta_ex -0.6906541E-01 Delta_ec 0.1618969E-01 Delta_et -0.2185075E+00 Pxc 0.7060019E+01 Qxc -0.4266012E+01 3,-1 38 3 -1 -3.273567 2.695012 -0.294431 Rho 0.2383343E+00 |GRAD(Rho)| 0.6254977E-15 GRAD(Rho)x 0.5239949E-15 GRAD(Rho)y -0.3407647E-15 GRAD(Rho)z 0.2358140E-16 Laplacian 0.8908197E+00 (-1/4)Del**2(Rho)) -0.2227049E+00 Diamond 0.3100485E+01 Metallicity 0.7087085E+01 Ellipticity 0.2062980E-01 Gb(Abramov) 0.4115248E+00 Vb(Abramov) -0.6003446E+00 Hb(Abramov) -0.1888198E+00 Ex_ueg -0.1091358E+00 Ec_ueg -0.1432405E-01 Delta_ex -0.1073058E+00 Delta_ec 0.1949136E-01 Delta_et -0.2689247E+00 Pxc 0.7619061E+01 Qxc -0.5505300E+01 3,-1 39 3 -1 -1.931935 1.126696 0.308843 Rho 0.5061978E-01 |GRAD(Rho)| 0.1897333E-15 GRAD(Rho)x 0.1469081E-15 GRAD(Rho)y -0.1195608E-15 GRAD(Rho)z 0.1104224E-16 Laplacian 0.2022727E+00 (-1/4)Del**2(Rho)) -0.5056817E-01 Diamond 0.1029377E+00 Metallicity 0.2359806E+01 Ellipticity 0.3055166E-01 Gb(Abramov) 0.5360063E-01 Vb(Abramov) -0.5663308E-01 Hb(Abramov) -0.3032457E-02 Ex_ueg -0.1382968E-01 Ec_ueg -0.2449162E-02 Delta_ex -0.1664486E-01 Delta_ec 0.5925568E-02 Delta_et -0.6265529E-01 Pxc 0.5646699E+01 Qxc -0.2808989E+01 3,-1 40 3 -1 -1.781367 2.498363 -0.141491 Rho 0.1514318E+00 |GRAD(Rho)| 0.1925998E-14 GRAD(Rho)x 0.7871308E-16 GRAD(Rho)y -0.2229662E-15 GRAD(Rho)z -0.1911428E-14 Laplacian 0.6218296E+00 (-1/4)Del**2(Rho)) -0.1554574E+00 Diamond 0.1273420E+01 Metallicity 0.4767641E+01 Ellipticity 0.3799035E-01 Gb(Abramov) 0.2271658E+00 Vb(Abramov) -0.2988741E+00 Hb(Abramov) -0.7170838E-01 Ex_ueg -0.5961302E-01 Ec_ueg -0.8535232E-02 Delta_ex -0.6692327E-01 Delta_ec 0.1571932E-01 Delta_et -0.2094818E+00 Pxc 0.6984347E+01 Qxc -0.4257391E+01 3,-1 41 3 +1 -0.566058 1.526328 0.233692 Rho 0.1317273E-01 |GRAD(Rho)| 0.5344887E-17 GRAD(Rho)x -0.2912936E-17 GRAD(Rho)y -0.4030480E-17 GRAD(Rho)z -0.1959043E-17 Laplacian 0.5412832E-01 (-1/4)Del**2(Rho)) -0.1353208E-01 Diamond 0.2081727E-02 Metallicity 0.9353665E+00 Ellipticity -0.1315637E+01 Gb(Abramov) 0.1113096E-01 Vb(Abramov) -0.8729844E-02 Hb(Abramov) 0.2401117E-02 Ex_ueg -0.2297663E-02 Ec_ueg -0.5139736E-03 Delta_ex -0.2629325E-02 Delta_ec 0.5279483E-03 Delta_et -0.4176793E-02 Pxc 0.4470391E+01 Qxc -0.4980271E+01 3,+1 42 3 +1 1.768645 -1.645742 -0.190877 Rho 0.3839383E-01 |GRAD(Rho)| 0.2742035E-14 GRAD(Rho)x 0.2091359E-14 GRAD(Rho)y 0.1402031E-14 GRAD(Rho)z 0.1085948E-14 Laplacian 0.1652821E+00 (-1/4)Del**2(Rho)) -0.4132053E-01 Diamond 0.3342317E-01 Metallicity 0.1821754E+01 Ellipticity -0.2577752E+01 Gb(Abramov) 0.4009299E-01 Vb(Abramov) -0.3886545E-01 Hb(Abramov) 0.1227539E-02 Ex_ueg -0.9566071E-02 Ec_ueg -0.1784165E-02 Delta_ex -0.1120002E-01 Delta_ec 0.2188566E-02 Delta_et -0.2126970E-01 Pxc 0.5361650E+01 Qxc -0.5117515E+01 3,+1 43 3 -1 2.913272 -1.334858 -0.593053 Rho 0.1666265E+00 |GRAD(Rho)| 0.4912692E-15 GRAD(Rho)x -0.2110806E-15 GRAD(Rho)y -0.4106416E-15 GRAD(Rho)z -0.1678209E-15 Laplacian 0.6152615E+00 (-1/4)Del**2(Rho)) -0.1538154E+00 Diamond 0.1435648E+01 Metallicity 0.5651018E+01 Ellipticity 0.7014133E-01 Gb(Abramov) 0.2474125E+00 Vb(Abramov) -0.3410096E+00 Hb(Abramov) -0.9359712E-01 Ex_ueg -0.6771897E-01 Ec_ueg -0.9516208E-02 Delta_ex -0.6799724E-01 Delta_ec 0.1552719E-01 Delta_et -0.2104090E+00 Pxc 0.7116172E+01 Qxc -0.4379236E+01 3,-1 44 3 -1 -2.827553 2.165012 1.028770 Rho 0.2409414E+00 |GRAD(Rho)| 0.4016635E-15 GRAD(Rho)x -0.5202815E-16 GRAD(Rho)y -0.2859583E-16 GRAD(Rho)z -0.3972517E-15 Laplacian 0.8564272E+00 (-1/4)Del**2(Rho)) -0.2141068E+00 Diamond 0.3064302E+01 Metallicity 0.7506574E+01 Ellipticity 0.3212105E-02 Gb(Abramov) 0.4106060E+00 Vb(Abramov) -0.6071051E+00 Hb(Abramov) -0.1964992E+00 Ex_ueg -0.1107304E+00 Ec_ueg -0.1450421E-01 Delta_ex -0.1036912E+00 Delta_ec 0.1909631E-01 Delta_et -0.2654355E+00 Pxc 0.7634362E+01 Qxc -0.5429906E+01 3,-1 45 3 -1 -0.137474 2.660665 -0.482087 Rho 0.1374001E+00 |GRAD(Rho)| 0.8802625E-14 GRAD(Rho)x -0.6010573E-14 GRAD(Rho)y -0.6391846E-14 GRAD(Rho)z 0.7095900E-15 Laplacian 0.5612192E+00 (-1/4)Del**2(Rho)) -0.1403048E+00 Diamond 0.1035895E+01 Metallicity 0.4492200E+01 Ellipticity 0.1128245E-01 Gb(Abramov) 0.1985828E+00 Vb(Abramov) -0.2568607E+00 Hb(Abramov) -0.5827795E-01 Ex_ueg -0.5236420E-01 Ec_ueg -0.7641885E-02 Delta_ex -0.5912941E-01 Delta_ec 0.1479609E-01 Delta_et -0.1949501E+00 Pxc 0.6852263E+01 Qxc -0.3996287E+01 3,-1 46 3 -1 0.720323 2.105705 -1.526822 Rho 0.2373078E+00 |GRAD(Rho)| 0.1209650E-12 GRAD(Rho)x 0.1733543E-13 GRAD(Rho)y 0.4395564E-13 GRAD(Rho)z 0.1113549E-12 Laplacian 0.8662942E+00 (-1/4)Del**2(Rho)) -0.2165736E+00 Diamond 0.3027203E+01 Metallicity 0.7235485E+01 Ellipticity 0.3556455E-01 Gb(Abramov) 0.4055515E+00 Vb(Abramov) -0.5945294E+00 Hb(Abramov) -0.1889779E+00 Ex_ueg -0.1085095E+00 Ec_ueg -0.1425321E-01 Delta_ex -0.1043835E+00 Delta_ec 0.1924632E-01 Delta_et -0.2666850E+00 Pxc 0.7612987E+01 Qxc -0.5423557E+01 3,-1 47 3 -1 0.806075 2.011150 0.322929 Rho 0.1224349E+00 |GRAD(Rho)| 0.3276959E-13 GRAD(Rho)x -0.1579826E-13 GRAD(Rho)y 0.1589759E-13 GRAD(Rho)z -0.2390664E-13 Laplacian 0.4785776E+00 (-1/4)Del**2(Rho)) -0.1196444E+00 Diamond 0.7460572E+00 Metallicity 0.4346797E+01 Ellipticity 0.2552739E-01 Gb(Abramov) 0.1664413E+00 Vb(Abramov) -0.2132381E+00 Hb(Abramov) -0.4679686E-01 Ex_ueg -0.4490127E-01 Ec_ueg -0.6703079E-02 Delta_ex -0.4874507E-01 Delta_ec 0.1243070E-01 Delta_et -0.1597817E+00 Pxc 0.6698603E+01 Qxc -0.3921345E+01 3,-1 48 3 -1 1.273146 3.279609 -0.696373 Rho 0.2429539E+00 |GRAD(Rho)| 0.5475252E-13 GRAD(Rho)x -0.2430667E-13 GRAD(Rho)y -0.4896582E-13 GRAD(Rho)z 0.3061435E-14 Laplacian 0.8654373E+00 (-1/4)Del**2(Rho)) -0.2163593E+00 Diamond 0.3111609E+01 Metallicity 0.7532122E+01 Ellipticity 0.2713943E-01 Gb(Abramov) 0.4158470E+00 Vb(Abramov) -0.6153347E+00 Hb(Abramov) -0.1994877E+00 Ex_ueg -0.1119653E+00 Ec_ueg -0.1464355E-01 Delta_ex -0.1049256E+00 Delta_ec 0.1909933E-01 Delta_et -0.2648904E+00 Pxc 0.7646052E+01 Qxc -0.5493676E+01 3,-1 49 3 -1 2.181177 -0.618567 0.137485 Rho 0.8096022E-01 |GRAD(Rho)| 0.1454384E-10 GRAD(Rho)x -0.1332902E-10 GRAD(Rho)y -0.2477852E-11 GRAD(Rho)z 0.5265043E-11 Laplacian 0.3219032E+00 (-1/4)Del**2(Rho)) -0.8047580E-01 Diamond 0.3054048E+00 Metallicity 0.3243451E+01 Ellipticity 0.2867330E-01 Gb(Abramov) 0.9715375E-01 Vb(Abramov) -0.1138317E+00 Hb(Abramov) -0.1667795E-01 Ex_ueg -0.2586707E-01 Ec_ueg -0.4186943E-02 Delta_ex -0.2977823E-01 Delta_ec 0.9198790E-02 Delta_et -0.1091307E+00 Pxc 0.6178033E+01 Qxc -0.3237190E+01 3,-1 50 3 -1 2.850635 0.472260 -0.429376 Rho 0.1847329E+00 |GRAD(Rho)| 0.6972059E-11 GRAD(Rho)x -0.2602167E-11 GRAD(Rho)y 0.6372929E-11 GRAD(Rho)z -0.1106391E-11 Laplacian 0.7556947E+00 (-1/4)Del**2(Rho)) -0.1889237E+00 Diamond 0.1930459E+01 Metallicity 0.5463954E+01 Ellipticity 0.4382429E-01 Gb(Abramov) 0.2979942E+00 Vb(Abramov) -0.4070646E+00 Hb(Abramov) -0.1090705E+00 Ex_ueg -0.7770410E-01 Ec_ueg -0.1070288E-01 Delta_ex -0.8520433E-01 Delta_ec 0.1768812E-01 Delta_et -0.2399189E+00 Pxc 0.7260108E+01 Qxc -0.4817036E+01 3,-1 51 3 -1 0.416345 0.787197 1.266248 Rho 0.1443092E+00 |GRAD(Rho)| 0.1656998E-14 GRAD(Rho)x -0.5474716E-15 GRAD(Rho)y -0.1557794E-14 GRAD(Rho)z 0.1385461E-15 Laplacian 0.7858602E+00 (-1/4)Del**2(Rho)) -0.1964650E+00 Diamond 0.1820629E+01 Metallicity 0.3481430E+01 Ellipticity 0.2071328E-01 Gb(Abramov) 0.2449733E+00 Vb(Abramov) -0.2934815E+00 Hb(Abramov) -0.4850821E-01 Ex_ueg -0.5590409E-01 Ec_ueg -0.8080219E-02 Delta_ex -0.8674793E-01 Delta_ec 0.2575541E-01 Delta_et -0.3532328E+00 Pxc 0.6918635E+01 Qxc -0.3368144E+01 3,-1 52 3 -1 0.064737 -0.052468 1.959175 Rho 0.1433995E+00 |GRAD(Rho)| 0.4870429E-12 GRAD(Rho)x 0.3347719E-13 GRAD(Rho)y 0.1533439E-12 GRAD(Rho)z -0.4610594E-12 Laplacian 0.7552009E+00 (-1/4)Del**2(Rho)) -0.1888002E+00 Diamond 0.1778854E+01 Metallicity 0.3584785E+01 Ellipticity 0.8537384E-01 Gb(Abramov) 0.2386682E+00 Vb(Abramov) -0.2885362E+00 Hb(Abramov) -0.4986797E-01 Ex_ueg -0.5543470E-01 Ec_ueg -0.8022332E-02 Delta_ex -0.8369150E-01 Delta_ec 0.2558767E-01 Delta_et -0.3518541E+00 Pxc 0.6910049E+01 Qxc -0.3270774E+01 3,-1 53 3 -1 0.604900 -0.250134 0.988221 Rho 0.1314499E+00 |GRAD(Rho)| 0.1520498E-15 GRAD(Rho)x 0.8070373E-17 GRAD(Rho)y 0.1517626E-15 GRAD(Rho)z -0.4704757E-17 Laplacian 0.6772635E+00 (-1/4)Del**2(Rho)) -0.1693159E+00 Diamond 0.1414361E+01 Metallicity 0.3457716E+01 Ellipticity 0.4408097E-01 Gb(Abramov) 0.2104516E+00 Vb(Abramov) -0.2515874E+00 Hb(Abramov) -0.4113576E-01 Ex_ueg -0.4936269E-01 Ec_ueg -0.7266840E-02 Delta_ex -0.7331793E-01 Delta_ec 0.2290268E-01 Delta_et -0.3086738E+00 Pxc 0.6792869E+01 Qxc -0.3201282E+01 3,-1 54 3 -1 1.035005 -1.777118 0.102455 Rho 0.7544989E-01 |GRAD(Rho)| 0.4420459E-14 GRAD(Rho)x 0.3602769E-14 GRAD(Rho)y -0.2528802E-14 GRAD(Rho)z -0.4070315E-15 Laplacian 0.2965572E+00 (-1/4)Del**2(Rho)) -0.7413929E-01 Diamond 0.2567128E+00 Metallicity 0.3130418E+01 Ellipticity 0.7183138E-01 Gb(Abramov) 0.8810736E-01 Vb(Abramov) -0.1020754E+00 Hb(Abramov) -0.1396807E-01 Ex_ueg -0.2354669E-01 Ec_ueg -0.3863724E-02 Delta_ex -0.2695937E-01 Delta_ec 0.8527662E-02 Delta_et -0.9953533E-01 Pxc 0.6094300E+01 Qxc -0.3161402E+01 3,-1 55 3 -1 -1.836856 -0.504061 0.124089 Rho 0.9848248E-01 |GRAD(Rho)| 0.3247826E-12 GRAD(Rho)x 0.2755719E-13 GRAD(Rho)y -0.3203698E-12 GRAD(Rho)z -0.4568907E-13 Laplacian 0.3924752E+00 (-1/4)Del**2(Rho)) -0.9811879E-01 Diamond 0.4755968E+00 Metallicity 0.3687505E+01 Ellipticity 0.9629621E-01 Gb(Abramov) 0.1257148E+00 Vb(Abramov) -0.1533108E+00 Hb(Abramov) -0.2759599E-01 Ex_ueg -0.3358900E-01 Ec_ueg -0.5233218E-02 Delta_ex -0.3804893E-01 Delta_ec 0.1086851E-01 Delta_et -0.1344638E+00 Pxc 0.6418421E+01 Qxc -0.3500841E+01 3,-1 56 3 -1 1.746690 1.805295 -0.600556 Rho 0.9869320E-01 |GRAD(Rho)| 0.1177976E-12 GRAD(Rho)x -0.7150010E-13 GRAD(Rho)y 0.3952103E-14 GRAD(Rho)z 0.9353281E-13 Laplacian 0.4045887E+00 (-1/4)Del**2(Rho)) -0.1011472E+00 Diamond 0.5035086E+00 Metallicity 0.3589865E+01 Ellipticity 0.3074808E-01 Gb(Abramov) 0.1279489E+00 Vb(Abramov) -0.1547506E+00 Hb(Abramov) -0.2680173E-01 Ex_ueg -0.3368486E-01 Ec_ueg -0.5245959E-02 Delta_ex -0.3945113E-01 Delta_ec 0.1157058E-01 Delta_et -0.1436596E+00 Pxc 0.6421106E+01 Qxc -0.3409606E+01 3,-1 57 3 -1 0.485905 -0.511446 3.264701 Rho 0.3353644E+00 |GRAD(Rho)| 0.1396637E-14 GRAD(Rho)x -0.1201985E-14 GRAD(Rho)y 0.9278166E-16 GRAD(Rho)z 0.7051363E-15 Laplacian -0.1782466E+01 (-1/4)Del**2(Rho)) 0.4456165E+00 Diamond 0.6464104E+01 Metallicity -0.6258258E+01 Ellipticity 0.4824933E-02 Gb(Abramov) 0.1677195E+00 Vb(Abramov) -0.7810556E+00 Hb(Abramov) -0.6133360E+00 Ex_ueg -0.1720842E+00 Ec_ueg -0.2128150E-01 Delta_ex 0.1812257E+00 Delta_ec 0.6142805E-01 Delta_et -0.1489343E+01 Pxc 0.8086092E+01 Qxc 0.2950210E+01 3,-1 58 3 -1 -3.143665 -1.720313 0.219589 Rho 0.2412667E+00 |GRAD(Rho)| 0.2201728E-13 GRAD(Rho)x 0.1512804E-13 GRAD(Rho)y 0.1037668E-13 GRAD(Rho)z -0.1217489E-13 Laplacian 0.8655185E+00 (-1/4)Del**2(Rho)) -0.2163796E+00 Diamond 0.3092541E+01 Metallicity 0.7444446E+01 Ellipticity 0.2698832E-01 Gb(Abramov) 0.4127241E+00 Vb(Abramov) -0.6090687E+00 Hb(Abramov) -0.1963445E+00 Ex_ueg -0.1109298E+00 Ec_ueg -0.1452672E-01 Delta_ex -0.1047795E+00 Delta_ec 0.1920336E-01 Delta_et -0.2665498E+00 Pxc 0.7636259E+01 Qxc -0.5456313E+01 3,-1 59 3 -1 5.336433 -0.625363 -1.303566 Rho 0.3320613E+00 |GRAD(Rho)| 0.2156007E-12 GRAD(Rho)x -0.1384989E-12 GRAD(Rho)y 0.1647652E-12 GRAD(Rho)z -0.1241691E-13 Laplacian -0.1777840E+01 (-1/4)Del**2(Rho)) 0.4444600E+00 Diamond 0.6402295E+01 Metallicity -0.6171881E+01 Ellipticity 0.1513490E-02 Gb(Abramov) 0.1608857E+00 Vb(Abramov) -0.7662315E+00 Hb(Abramov) -0.6053457E+00 Ex_ueg -0.1698280E+00 Ec_ueg -0.2103605E-01 Delta_ex 0.1799512E+00 Delta_ec 0.6145675E-01 Delta_et -0.1483293E+01 Pxc 0.8073191E+01 Qxc 0.2928095E+01 3,-1 60 3 -1 1.061902 -3.504504 0.206152 Rho 0.2325085E+00 |GRAD(Rho)| 0.9148049E-15 GRAD(Rho)x 0.1074986E-15 GRAD(Rho)y -0.6988225E-15 GRAD(Rho)z 0.5804818E-15 Laplacian 0.8109309E+00 (-1/4)Del**2(Rho)) -0.2027327E+00 Diamond 0.2797335E+01 Metallicity 0.7470690E+01 Ellipticity 0.1897265E-01 Gb(Abramov) 0.3875807E+00 Vb(Abramov) -0.5724287E+00 Hb(Abramov) -0.1848480E+00 Ex_ueg -0.1055934E+00 Ec_ueg -0.1392278E-01 Delta_ex -0.9737401E-01 Delta_ec 0.1844595E-01 Delta_et -0.2567416E+00 Pxc 0.7584217E+01 Qxc -0.5278883E+01 3,-1 61 3 -1 -2.970328 -0.347880 -0.424784 Rho 0.1293500E+00 |GRAD(Rho)| 0.1923543E-14 GRAD(Rho)x 0.7651215E-15 GRAD(Rho)y -0.1763252E-14 GRAD(Rho)z 0.7450332E-16 Laplacian 0.4945617E+00 (-1/4)Del**2(Rho)) -0.1236404E+00 Diamond 0.8533220E+00 Metallicity 0.4609672E+01 Ellipticity 0.5928514E-01 Gb(Abramov) 0.1774172E+00 Vb(Abramov) -0.2311940E+00 Hb(Abramov) -0.5377681E-01 Ex_ueg -0.4831406E-01 Ec_ueg -0.7135032E-02 Delta_ex -0.5140628E-01 Delta_ec 0.1332191E-01 Delta_et -0.1739891E+00 Pxc 0.6771387E+01 Qxc -0.3858777E+01 3,-1 62 3 -1 -2.578192 -1.563131 -1.195589 Rho 0.2402155E+00 |GRAD(Rho)| 0.5321742E-13 GRAD(Rho)x 0.1283953E-14 GRAD(Rho)y 0.2068026E-13 GRAD(Rho)z 0.4901808E-13 Laplacian 0.8742227E+00 (-1/4)Del**2(Rho)) -0.2185557E+00 Diamond 0.3104295E+01 Metallicity 0.7316884E+01 Ellipticity 0.3145124E-01 Gb(Abramov) 0.4122282E+00 Vb(Abramov) -0.6059007E+00 Hb(Abramov) -0.1936725E+00 Ex_ueg -0.1102858E+00 Ec_ueg -0.1445401E-01 Delta_ex -0.1056969E+00 Delta_ec 0.1939334E-01 Delta_et -0.2690206E+00 Pxc 0.7630120E+01 Qxc -0.5450166E+01 3,-1 63 3 -1 -0.428730 0.175066 0.978181 Rho 0.1379560E+00 |GRAD(Rho)| 0.1837785E-14 GRAD(Rho)x 0.1522242E-14 GRAD(Rho)y 0.1163802E-16 GRAD(Rho)z 0.1029612E-14 Laplacian 0.7315285E+00 (-1/4)Del**2(Rho)) -0.1828821E+00 Diamond 0.1633961E+01 Metallicity 0.3469626E+01 Ellipticity 0.2708859E-01 Gb(Abramov) 0.2276769E+00 Vb(Abramov) -0.2724716E+00 Hb(Abramov) -0.4479472E-01 Ex_ueg -0.5264684E-01 Ec_ueg -0.7677038E-02 Delta_ex -0.8023507E-01 Delta_ec 0.2477843E-01 Delta_et -0.3377305E+00 Pxc 0.6857703E+01 Qxc -0.3238102E+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 44 60 33 32 54 35 56 50 48 45 46 47 55 39 63 30 61 58 62 38 40 29 36 49 43 37 53 52 51 57 59 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 27 26 1.742979 1.730032 1.921474 1.734407 2.181439 2.016572 2.076803 1.832075 1.739647 1.947076 1.749578 2.007371 2.090150 2.366662 1.652305 1.950673 1.984164 1.742347 1.743948 1.745502 1.908070 1.910523 1.724828 2.170570 1.888521 1.896689 1.671898 1.642065 1.636692 0.976461 0.979216 1.743041 1.730090 1.922170 1.734440 2.182108 2.017314 2.077145 1.832604 1.739691 1.947678 1.749618 2.008215 2.090692 2.367203 1.652513 1.951201 1.985076 1.742370 1.743959 1.745516 1.908513 1.910979 1.724832 2.171234 1.889020 1.898130 1.671933 1.643119 1.636798 0.976735 0.979438 21 21 23 21 25 23 25 23 21 23 21 25 25 27 21 23 23 21 21 21 23 23 20 25 23 23 20 21 21 19 18 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 O Mo O W O O O W O W O W O O Si O O O O O O O O O O H H -0.7983 2.2111 -0.9530 2.3295 -0.7099 -1.1379 -0.7817 2.3913 -0.7951 2.3999 -0.7398 2.5522 -0.9766 -0.6999 2.0210 -1.0008 -0.9955 -1.1292 -0.7895 -0.7841 -0.9469 -0.7798 -0.7714 -0.7376 -0.9844 0.3086 0.2977 1.9667 2.0013 1.9373 2.1237 1.9798 1.8920 1.9684 2.1096 1.9632 2.1021 1.9758 2.0872 1.9335 1.9792 2.3505 1.9308 1.9400 1.8913 1.9661 1.9662 1.9445 1.9645 1.8541 1.8773 1.9076 0.5912 0.6033 4.7962 6.1162 4.9830 6.1461 4.6961 5.2164 4.7770 6.1174 4.7969 6.1079 4.7251 6.0912 5.0136 4.6877 7.0248 5.0385 5.0212 5.2089 4.7877 4.7823 4.9695 4.7806 4.8865 4.8285 5.0439 0.1002 0.0990 0.0355 3.6714 0.0327 3.3738 0.0340 0.0295 0.0362 3.3550 0.0349 3.3632 0.0389 3.2416 0.0295 0.0330 0.6038 0.0315 0.0343 0.0290 0.0358 0.0356 0.0329 0.0348 0.0308 0.0318 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 14.0269 0.0000 0.0000 0.0000 14.0267 0.0000 14.0268 0.0000 14.0278 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 O Mo O W O O O W O W O W O O Si O O O O O O O O O O H H -0.839364 3.104586 -0.931121 2.450453 -0.985831 -1.044368 -0.813576 2.438597 -0.838322 2.429401 -0.767300 2.489604 -1.107341 -0.983929 1.794993 -0.970705 -0.958257 -1.109898 -0.828458 -0.830787 -1.044001 -0.842177 -0.564795 -0.545130 -0.962318 0.138370 0.121674 -0.723404 2.311846 -0.706781 1.946926 -0.744693 -0.770622 -0.682724 1.928195 -0.729678 1.926277 -0.642905 1.940547 -0.854120 -0.757150 1.406292 -0.750700 -0.781037 -0.855509 -0.705785 -0.716904 -0.847627 -0.738311 -0.744252 -0.722894 -0.830767 0.431047 0.414732 -0.730814 2.482756 -0.823721 2.039376 -0.775000 -0.872036 -0.665238 2.062064 -0.725474 2.028586 -0.694901 2.184948 -0.972134 -0.774862 1.499330 -0.846180 -0.834204 -0.928629 -0.713096 -0.727226 -0.948548 -0.771319 -0.734986 -0.740498 -0.855682 0.434816 0.402673 14.01088340 -2.67925617 4.40399643 14.92911424 0.03539454 1.81331468 1.83446856 -36.89041977 -2.58046083 36.85502523 -180.5841 198.9789 -46.2912 -188.7728 -6.6144 -223.2835 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:46 Nodes: 1 Procs: 1 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:47 Nodes: 1 Procs: 1 Apr15-2024 19:00:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 19:00:49 Nodes: 1 Procs: 1 Apr15-2024 19:00:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 19:00:51 Nodes: 1 Procs: 1 Apr15-2024 19:00:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 19:00:52 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -7.22205625 -7.63063669 -7.95106547 -8.07537629 -8.13299963 -8.15335765 -8.16395567 -8.18005346 -8.18350301 -8.18982147 -8.19200370 -8.19381057 -8.19499671 -8.19629921 -8.19671535 -8.19716683 -8.19749060 -8.19786931 -8.19808700 -8.19831959 -8.19851208 -8.19872532 -8.19890362 -8.19907988 -8.19916515 -8.19930180 -8.19945876 -8.19922058 -8.19948604 -8.19974173 -8.19994934 -8.20005785 -8.20013187 -8.20020349 -8.20023531 -8.20028417 -8.20036415 -8.20036557 -8.20034853 -8.20033324 -8.20044690 -8.20063657 -8.20079333 -8.20105006 -8.20128604 -8.20137652 -8.20156193 -8.20190843 -8.20194100 -8.20241443 -8.20262450 -8.20284780 -8.20312651 -8.20337870 -8.20359004 -8.20375188 -8.20397568 -8.20411187 -8.20428014 -8.20438378 -8.20443775 -8.20450262 -8.20460933 -8.20461552 -8.20483151 -8.20493433 -8.20502165 -8.20505697 -8.20507023 -8.20513023 -8.20514300 -8.20519249 -8.20523118 -8.20525073 -8.20524374 -8.20528974 -8.20534901 -8.20539435 -8.20544782 -8.20548952 -8.20556119 -8.20545472 -8.20544730 -8.20543890 -8.20543296 -8.20540345 -8.20544874 -8.20553086 -8.20555628 -8.20553876 -8.20553843 -8.20554402 -8.20555516 -8.20552829 -8.20551741 -8.20552228 -8.20552115 -8.20551951 GEOMETRY CONVERGED