ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:07:59 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.05 2.88 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 13:07:59 Nodes: 1 Procs: 1 Jun19-2024 13:08:02 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:08:06 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.06 2.92 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 13:07:59 Nodes: 1 Procs: 1 Jun19-2024 13:08:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:08:06 Nodes: 1 Procs: 1 Jun19-2024 13:08:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:08:12 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 1.60 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 Jun19-2024 13:07:59 Nodes: 1 Procs: 1 Jun19-2024 13:08:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:08:06 Nodes: 1 Procs: 1 Jun19-2024 13:08:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:08:12 Nodes: 1 Procs: 1 Jun19-2024 13:08:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:08:16 Arsenic (TZP, 3p frozen) c10-3 c10-3 c10-3 c10-3 c10-3 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.52 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 Jun19-2024 13:07:59 Nodes: 1 Procs: 1 Jun19-2024 13:08:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:08:06 Nodes: 1 Procs: 1 Jun19-2024 13:08:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:08:12 Nodes: 1 Procs: 1 Jun19-2024 13:08:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:08:16 Nodes: 1 Procs: 1 Jun19-2024 13:08:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:08:22 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1521.2720999999988 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-3 -1.456633 -0.363286 -0.343876 Rho 0.3189040E+03 3,-3 12 3 -3 0.776566 1.273114 -0.628468 Rho 0.3189486E+03 3,-3 13 3 -3 -1.151642 1.849174 1.420809 Rho 0.3192442E+03 3,-3 14 3 -3 -3.163912 -3.469727 -0.244787 Rho 0.3191088E+03 3,-3 15 3 -3 -4.080360 1.006983 -0.775312 Rho 0.3192611E+03 3,-3 16 3 -3 2.423619 1.541246 1.551489 Rho 0.3187547E+03 3,-3 17 3 -3 1.904084 2.821881 -2.120835 Rho 0.3189348E+03 3,-3 18 3 -3 -0.079592 3.138440 -4.007799 Rho 0.3192326E+03 3,-3 19 3 -3 -1.459268 1.806506 -2.006088 Rho 0.3188051E+03 3,-3 20 3 -3 -1.301430 -1.730446 3.409724 Rho 0.3192253E+03 3,-3 21 3 -3 2.558265 0.503940 4.275403 Rho 0.3190744E+03 3,-3 22 3 -3 -0.489096 -2.831555 0.717892 Rho 0.3187944E+03 3,-3 23 3 -3 2.655375 4.185559 0.363940 Rho 0.3190760E+03 3,-3 24 3 -3 -0.069594 -4.217196 3.133302 Rho 0.3191993E+03 3,-3 25 3 -3 4.113716 -0.770396 2.145661 Rho 0.3190783E+03 3,-3 26 3 -3 2.619867 2.457702 -0.169390 Rho 0.3882648E+07 3,-3 27 3 -3 -1.760789 -2.501407 -0.817216 Rho 0.3882647E+07 3,-3 28 3 -3 2.479060 -0.133927 2.584694 Rho 0.3882648E+07 3,-3 29 3 -3 -0.356507 0.658615 0.584164 Rho 0.4276107E+05 3,-3 30 3 -1 -3.537369 0.790364 -1.327090 Rho 0.2343281E+00 |GRAD(Rho)| 0.3376423E-15 GRAD(Rho)x -0.6700369E-16 GRAD(Rho)y -0.2032879E-16 GRAD(Rho)z 0.3303022E-15 Laplacian 0.8354797E+00 (-1/4)Del**2(Rho)) -0.2088699E+00 Diamond 0.2886054E+01 Metallicity 0.7346005E+01 Ellipticity 0.5073314E-02 Gb(Abramov) 0.3949732E+00 Vb(Abramov) -0.5810765E+00 Hb(Abramov) -0.1861033E+00 Ex_ueg -0.1066967E+00 Ec_ueg -0.1404791E-01 Delta_ex -0.1003978E+00 Delta_ec 0.1873462E-01 Delta_et -0.2599083E+00 Pxc 0.7595198E+01 Qxc -0.5358947E+01 3,-1 31 3 -1 -3.300205 0.749517 -2.808344 Rho 0.2299494E+00 |GRAD(Rho)| 0.4742913E-15 GRAD(Rho)x 0.1606246E-15 GRAD(Rho)y -0.7781861E-16 GRAD(Rho)z 0.4394271E-15 Laplacian 0.8633976E+00 (-1/4)Del**2(Rho)) -0.2158494E+00 Diamond 0.2881539E+01 Metallicity 0.6888472E+01 Ellipticity 0.1579751E-01 Gb(Abramov) 0.3917117E+00 Vb(Abramov) -0.5675740E+00 Hb(Abramov) -0.1758623E+00 Ex_ueg -0.1040467E+00 Ec_ueg -0.1374711E-01 Delta_ex -0.1030536E+00 Delta_ec 0.1912476E-01 Delta_et -0.2636696E+00 Pxc 0.7568619E+01 Qxc -0.5388491E+01 3,-1 32 3 -1 -2.854048 -0.457619 -2.058859 Rho 0.1754085E+00 |GRAD(Rho)| 0.5114566E-14 GRAD(Rho)x -0.4178210E-15 GRAD(Rho)y 0.5092985E-14 GRAD(Rho)z 0.2137911E-15 Laplacian 0.6547512E+00 (-1/4)Del**2(Rho)) -0.1636878E+00 Diamond 0.1612920E+01 Metallicity 0.5784795E+01 Ellipticity 0.5834935E-01 Gb(Abramov) 0.2669419E+00 Vb(Abramov) -0.3701960E+00 Hb(Abramov) -0.1032541E+00 Ex_ueg -0.7251913E-01 Ec_ueg -0.1008941E-01 Delta_ex -0.7319534E-01 Delta_ec 0.1613346E-01 Delta_et -0.2194993E+00 Pxc 0.7187649E+01 Qxc -0.4536866E+01 3,-1 33 3 +1 -0.857049 1.086878 -0.881041 Rho 0.1336621E-01 |GRAD(Rho)| 0.9616931E-16 GRAD(Rho)x 0.6002398E-16 GRAD(Rho)y -0.1476288E-16 GRAD(Rho)z 0.7367302E-16 Laplacian 0.5299467E-01 (-1/4)Del**2(Rho)) -0.1324867E-01 Diamond 0.2524421E-02 Metallicity 0.9788768E+00 Ellipticity -0.1597347E+01 Gb(Abramov) 0.1099391E-01 Vb(Abramov) -0.8739160E-02 Hb(Abramov) 0.2254754E-02 Ex_ueg -0.2342769E-02 Ec_ueg -0.5229997E-03 Delta_ex -0.2695962E-02 Delta_ec 0.7156701E-03 Delta_et -0.5488900E-02 Pxc 0.4479484E+01 Qxc -0.3767045E+01 3,+1 34 3 -1 -2.321929 -1.863090 -1.506745 Rho 0.9777782E-01 |GRAD(Rho)| 0.1243455E-15 GRAD(Rho)x 0.5292262E-16 GRAD(Rho)y 0.7160478E-16 GRAD(Rho)z -0.8679716E-16 Laplacian 0.4117001E+00 (-1/4)Del**2(Rho)) -0.1029250E+00 Diamond 0.5197125E+00 Metallicity 0.3473490E+01 Ellipticity 0.3369278E-01 Gb(Abramov) 0.1282015E+00 Vb(Abramov) -0.1534780E+00 Hb(Abramov) -0.2527650E-01 Ex_ueg -0.3326893E-01 Ec_ueg -0.5190638E-02 Delta_ex -0.4028882E-01 Delta_ec 0.1220951E-01 Delta_et -0.1517778E+00 Pxc 0.6409411E+01 Qxc -0.3299791E+01 3,-1 35 3 +1 -2.055196 -1.068857 -1.148853 Rho 0.3274424E-01 |GRAD(Rho)| 0.1224823E-16 GRAD(Rho)x 0.3748078E-17 GRAD(Rho)y 0.5714508E-17 GRAD(Rho)z -0.1016443E-16 Laplacian 0.1337933E+00 (-1/4)Del**2(Rho)) -0.3344834E-01 Diamond 0.2229842E-01 Metallicity 0.1726117E+01 Ellipticity -0.2714459E+01 Gb(Abramov) 0.3192152E-01 Vb(Abramov) -0.3039469E-01 Hb(Abramov) 0.1526821E-02 Ex_ueg -0.7736865E-02 Ec_ueg -0.1486008E-02 Delta_ex -0.8715011E-02 Delta_ec 0.1853351E-02 Delta_et -0.1745278E-01 Pxc 0.5206476E+01 Qxc -0.4702298E+01 3,+1 36 3 -1 -2.135795 0.092458 -1.129017 Rho 0.5279933E-01 |GRAD(Rho)| 0.1083020E-15 GRAD(Rho)x -0.3253242E-16 GRAD(Rho)y 0.8887027E-16 GRAD(Rho)z -0.5265961E-16 Laplacian 0.2053817E+00 (-1/4)Del**2(Rho)) -0.5134543E-01 Diamond 0.1095112E+00 Metallicity 0.2493247E+01 Ellipticity 0.1596484E-01 Gb(Abramov) 0.5556643E-01 Vb(Abramov) -0.5978743E-01 Hb(Abramov) -0.4221000E-02 Ex_ueg -0.1462928E-01 Ec_ueg -0.2570185E-02 Delta_ex -0.1703500E-01 Delta_ec 0.5930602E-02 Delta_et -0.6336692E-01 Pxc 0.5691917E+01 Qxc -0.2872389E+01 3,-1 37 3 -1 -2.120226 1.201514 -1.997539 Rho 0.1479804E+00 |GRAD(Rho)| 0.1307001E-13 GRAD(Rho)x -0.1068094E-13 GRAD(Rho)y -0.7521260E-14 GRAD(Rho)z 0.4164421E-15 Laplacian 0.6106488E+00 (-1/4)Del**2(Rho)) -0.1526622E+00 Diamond 0.1216109E+01 Metallicity 0.4671919E+01 Ellipticity 0.8575720E-02 Gb(Abramov) 0.2206457E+00 Vb(Abramov) -0.2886292E+00 Hb(Abramov) -0.6798350E-01 Ex_ueg -0.5780836E-01 Ec_ueg -0.8314355E-02 Delta_ex -0.6534591E-01 Delta_ec 0.1552062E-01 Delta_et -0.2061608E+00 Pxc 0.6952837E+01 Qxc -0.4210265E+01 3,-1 38 3 +1 -0.505948 -1.253355 0.625677 Rho 0.9589853E-02 |GRAD(Rho)| 0.1319317E-15 GRAD(Rho)x 0.2918762E-16 GRAD(Rho)y 0.1271462E-15 GRAD(Rho)z 0.1969472E-16 Laplacian 0.4075219E-01 (-1/4)Del**2(Rho)) -0.1018805E-01 Diamond 0.1165744E-02 Metallicity 0.7319512E+00 Ellipticity -0.1316047E+01 Gb(Abramov) 0.8034890E-02 Vb(Abramov) -0.5881733E-02 Hb(Abramov) 0.2153157E-02 Ex_ueg -0.1504761E-02 Ec_ueg -0.3494836E-03 Delta_ex -0.1875247E-02 Delta_ec 0.5041937E-03 Delta_et -0.3597913E-02 Pxc 0.4305671E+01 Qxc -0.3719299E+01 3,+1 39 3 -1 -1.576911 -1.390850 -0.552736 Rho 0.6905187E-01 |GRAD(Rho)| 0.8696651E-16 GRAD(Rho)x -0.1106987E-16 GRAD(Rho)y -0.8625845E-16 GRAD(Rho)z -0.3345780E-18 Laplacian 0.3041112E+00 (-1/4)Del**2(Rho)) -0.7602781E-01 Diamond 0.2436200E+00 Metallicity 0.2633539E+01 Ellipticity 0.1277678E+00 Gb(Abramov) 0.8405558E-01 Vb(Abramov) -0.9208334E-01 Hb(Abramov) -0.8027768E-02 Ex_ueg -0.2092276E-01 Ec_ueg -0.3492319E-02 Delta_ex -0.2730419E-01 Delta_ec 0.9264668E-02 Delta_et -0.1061790E+00 Pxc 0.5991081E+01 Qxc -0.2947131E+01 3,-1 40 3 -1 -1.295636 -3.021899 -1.488002 Rho 0.2086560E+00 |GRAD(Rho)| 0.1762458E-15 GRAD(Rho)x 0.1383984E-15 GRAD(Rho)y -0.6418477E-16 GRAD(Rho)z -0.8825406E-16 Laplacian 0.7673641E+00 (-1/4)Del**2(Rho)) -0.1918410E+00 Diamond 0.2307076E+01 Metallicity 0.6591684E+01 Ellipticity 0.1972560E-01 Gb(Abramov) 0.3386532E+00 Vb(Abramov) -0.4854655E+00 Hb(Abramov) -0.1468122E+00 Ex_ueg -0.9140279E-01 Ec_ueg -0.1229936E-01 Delta_ex -0.8949939E-01 Delta_ec 0.1780358E-01 Delta_et -0.2453964E+00 Pxc 0.7431506E+01 Qxc -0.5027045E+01 3,-1 41 3 -1 -0.882372 0.163971 0.138206 Rho 0.1589347E+00 |GRAD(Rho)| 0.2699210E-15 GRAD(Rho)x -0.1890849E-15 GRAD(Rho)y -0.5204170E-17 GRAD(Rho)z -0.1925543E-15 Laplacian 0.3828218E+00 (-1/4)Del**2(Rho)) -0.9570546E-01 Diamond 0.8526487E+00 Metallicity 0.8394237E+01 Ellipticity 0.2618289E-01 Gb(Abramov) 0.1976993E+00 Vb(Abramov) -0.2996932E+00 Hb(Abramov) -0.1019939E+00 Ex_ueg -0.6358337E-01 Ec_ueg -0.9017898E-02 Delta_ex -0.4189658E-01 Delta_ec 0.9919593E-02 Delta_et -0.1339458E+00 Pxc 0.7050797E+01 Qxc -0.4223619E+01 3,-1 42 3 -1 0.878817 -2.268213 2.791687 Rho 0.1741716E+00 |GRAD(Rho)| 0.1530652E-11 GRAD(Rho)x -0.6869719E-12 GRAD(Rho)y -0.5869572E-12 GRAD(Rho)z 0.1235494E-11 Laplacian 0.6495267E+00 (-1/4)Del**2(Rho)) -0.1623817E+00 Diamond 0.1577149E+01 Metallicity 0.5762955E+01 Ellipticity 0.5224232E-01 Gb(Abramov) 0.2642208E+00 Vb(Abramov) -0.3660600E+00 Hb(Abramov) -0.1018392E+00 Ex_ueg -0.7183813E-01 Ec_ueg -0.1000841E-01 Delta_ex -0.7240642E-01 Delta_ec 0.1589771E-01 Delta_et -0.2157323E+00 Pxc 0.7177778E+01 Qxc -0.4554520E+01 3,-1 43 3 -1 -1.092559 -2.664146 0.001269 Rho 0.1103496E+00 |GRAD(Rho)| 0.1245436E-13 GRAD(Rho)x 0.9080491E-14 GRAD(Rho)y 0.8516584E-14 GRAD(Rho)z -0.3514712E-15 Laplacian 0.4911520E+00 (-1/4)Del**2(Rho)) -0.1227880E+00 Diamond 0.7175797E+00 Metallicity 0.3561902E+01 Ellipticity 0.8983396E-02 Gb(Abramov) 0.1547518E+00 Vb(Abramov) -0.1867156E+00 Hb(Abramov) -0.3196381E-01 Ex_ueg -0.3909125E-01 Ec_ueg -0.5956151E-02 Delta_ex -0.4942782E-01 Delta_ec 0.1419337E-01 Delta_et -0.1808276E+00 Pxc 0.6563173E+01 Qxc -0.3482458E+01 3,-1 44 3 -1 -0.285065 -2.699079 1.555387 Rho 0.1669176E+00 |GRAD(Rho)| 0.3712328E-11 GRAD(Rho)x 0.9251540E-12 GRAD(Rho)y 0.4943075E-12 GRAD(Rho)z 0.3561057E-11 Laplacian 0.6734227E+00 (-1/4)Del**2(Rho)) -0.1683557E+00 Diamond 0.1549483E+01 Metallicity 0.5178003E+01 Ellipticity 0.1285050E-01 Gb(Abramov) 0.2575282E+00 Vb(Abramov) -0.3467006E+00 Hb(Abramov) -0.8917247E-01 Ex_ueg -0.6787678E-01 Ec_ueg -0.9535139E-02 Delta_ex -0.7423985E-01 Delta_ec 0.1659916E-01 Delta_et -0.2239631E+00 Pxc 0.7118594E+01 Qxc -0.4472506E+01 3,-1 45 3 -1 -0.743547 1.238544 0.990857 Rho 0.2030466E+00 |GRAD(Rho)| 0.6402046E-15 GRAD(Rho)x 0.2255141E-15 GRAD(Rho)y -0.5551115E-15 GRAD(Rho)z -0.2255141E-15 Laplacian 0.5646105E+00 (-1/4)Del**2(Rho)) -0.1411526E+00 Diamond 0.1594837E+01 Metallicity 0.8560985E+01 Ellipticity 0.1153908E-02 Gb(Abramov) 0.2955027E+00 Vb(Abramov) -0.4498527E+00 Hb(Abramov) -0.1543500E+00 Ex_ueg -0.8814128E-01 Ec_ueg -0.1192215E-01 Delta_ex -0.6507478E-01 Delta_ec 0.1262894E-01 Delta_et -0.1717073E+00 Pxc 0.7393067E+01 Qxc -0.5152830E+01 3,-1 46 3 -1 -0.613365 1.889106 -2.344823 Rho 0.1358996E+00 |GRAD(Rho)| 0.1183888E-15 GRAD(Rho)x -0.4662069E-16 GRAD(Rho)y -0.4002061E-16 GRAD(Rho)z 0.1011967E-15 Laplacian 0.5617941E+00 (-1/4)Del**2(Rho)) -0.1404485E+00 Diamond 0.1015479E+01 Metallicity 0.4406223E+01 Ellipticity 0.3548577E-02 Gb(Abramov) 0.1967736E+00 Vb(Abramov) -0.2530987E+00 Hb(Abramov) -0.5632509E-01 Ex_ueg -0.5160314E-01 Ec_ueg -0.7547093E-02 Delta_ex -0.5894337E-01 Delta_ec 0.1469035E-01 Delta_et -0.1929072E+00 Pxc 0.6837486E+01 Qxc -0.4012389E+01 3,-1 47 3 -1 -0.719051 -2.113359 2.999297 Rho 0.2292755E+00 |GRAD(Rho)| 0.1308098E-15 GRAD(Rho)x 0.9107298E-16 GRAD(Rho)y 0.4401861E-16 GRAD(Rho)z -0.8294147E-16 Laplacian 0.8276372E+00 (-1/4)Del**2(Rho)) -0.2069093E+00 Diamond 0.2786777E+01 Metallicity 0.7151039E+01 Ellipticity 0.1444859E-02 Gb(Abramov) 0.3845423E+00 Vb(Abramov) -0.5621753E+00 Hb(Abramov) -0.1776330E+00 Ex_ueg -0.1036403E+00 Ec_ueg -0.1370091E-01 Delta_ex -0.9890410E-01 Delta_ec 0.1869508E-01 Delta_et -0.2591726E+00 Pxc 0.7564481E+01 Qxc -0.5290381E+01 3,-1 48 3 -1 1.477492 -0.273305 2.038566 Rho 0.7148340E-01 |GRAD(Rho)| 0.1586155E-10 GRAD(Rho)x 0.1381963E-10 GRAD(Rho)y 0.1942370E-11 GRAD(Rho)z 0.7538801E-11 Laplacian 0.3138931E+00 (-1/4)Del**2(Rho)) -0.7847328E-01 Diamond 0.2640824E+00 Metallicity 0.2702963E+01 Ellipticity 0.1262403E+00 Gb(Abramov) 0.8766724E-01 Vb(Abramov) -0.9686121E-01 Hb(Abramov) -0.9193965E-02 Ex_ueg -0.2191082E-01 Ec_ueg -0.3632958E-02 Delta_ex -0.2844778E-01 Delta_ec 0.9584791E-02 Delta_et -0.1108093E+00 Pxc 0.6031125E+01 Qxc -0.2968012E+01 3,-1 49 3 +1 1.172258 1.001241 0.956558 Rho 0.1341985E-01 |GRAD(Rho)| 0.4696202E-14 GRAD(Rho)x -0.5773643E-15 GRAD(Rho)y -0.3929007E-14 GRAD(Rho)z 0.2506765E-14 Laplacian 0.5030382E-01 (-1/4)Del**2(Rho)) -0.1257596E-01 Diamond 0.2302857E-02 Metallicity 0.1038145E+01 Ellipticity -0.1624979E+01 Gb(Abramov) 0.1055992E-01 Vb(Abramov) -0.8543876E-02 Hb(Abramov) 0.2016040E-02 Ex_ueg -0.2355312E-02 Ec_ueg -0.5255046E-03 Delta_ex -0.2535248E-02 Delta_ec 0.6319529E-03 Delta_et -0.4884353E-02 Pxc 0.4482002E+01 Qxc -0.4011767E+01 3,+1 50 3 -1 0.089043 0.124888 1.050375 Rho 0.1695664E+00 |GRAD(Rho)| 0.9515457E-14 GRAD(Rho)x -0.5011616E-14 GRAD(Rho)y 0.6043777E-14 GRAD(Rho)z -0.5375908E-14 Laplacian 0.4208134E+00 (-1/4)Del**2(Rho)) -0.1052033E+00 Diamond 0.1015255E+01 Metallicity 0.8506610E+01 Ellipticity 0.2408294E-01 Gb(Abramov) 0.2192895E+00 Vb(Abramov) -0.3333757E+00 Hb(Abramov) -0.1140862E+00 Ex_ueg -0.6931672E-01 Ec_ueg -0.9707594E-02 Delta_ex -0.4681548E-01 Delta_ec 0.1076136E-01 Delta_et -0.1466523E+00 Pxc 0.7140464E+01 Qxc -0.4350330E+01 3,-1 51 3 -1 0.256468 -1.467429 2.005007 Rho 0.4617985E-01 |GRAD(Rho)| 0.2604488E-16 GRAD(Rho)x 0.2136217E-16 GRAD(Rho)y 0.7953216E-17 GRAD(Rho)z -0.1259919E-16 Laplacian 0.1863200E+00 (-1/4)Del**2(Rho)) -0.4658000E-01 Diamond 0.8330774E-01 Metallicity 0.2198405E+01 Ellipticity 0.5760317E-01 Gb(Abramov) 0.4812029E-01 Vb(Abramov) -0.4966058E-01 Hb(Abramov) -0.1540287E-02 Ex_ueg -0.1223644E-01 Ec_ueg -0.2204824E-02 Delta_ex -0.1496305E-01 Delta_ec 0.5429123E-02 Delta_et -0.5603843E-01 Pxc 0.5549848E+01 Qxc -0.2756072E+01 3,-1 52 3 -1 0.114186 2.619044 -3.417048 Rho 0.2290681E+00 |GRAD(Rho)| 0.1724986E-12 GRAD(Rho)x 0.6028975E-13 GRAD(Rho)y -0.1036444E-12 GRAD(Rho)z 0.1240111E-12 Laplacian 0.8626876E+00 (-1/4)Del**2(Rho)) -0.2156719E+00 Diamond 0.2865313E+01 Metallicity 0.6850160E+01 Ellipticity 0.1898021E-01 Gb(Abramov) 0.3900124E+00 Vb(Abramov) -0.5643530E+00 Hb(Abramov) -0.1743405E+00 Ex_ueg -0.1035153E+00 Ec_ueg -0.1368670E-01 Delta_ex -0.1028627E+00 Delta_ec 0.1912456E-01 Delta_et -0.2635999E+00 Pxc 0.7563206E+01 Qxc -0.5378566E+01 3,-1 53 3 -1 0.577289 1.207397 -3.179899 Rho 0.2351583E+00 |GRAD(Rho)| 0.3498622E-15 GRAD(Rho)x -0.8947378E-16 GRAD(Rho)y -0.3052029E-15 GRAD(Rho)z 0.1457710E-15 Laplacian 0.8388746E+00 (-1/4)Del**2(Rho)) -0.2097186E+00 Diamond 0.2915993E+01 Metallicity 0.7359530E+01 Ellipticity 0.6502459E-02 Gb(Abramov) 0.3970509E+00 Vb(Abramov) -0.5843831E+00 Hb(Abramov) -0.1873322E+00 Ex_ueg -0.1072010E+00 Ec_ueg -0.1410506E-01 Delta_ex -0.1009306E+00 Delta_ec 0.1884847E-01 Delta_et -0.2617718E+00 Pxc 0.7600179E+01 Qxc -0.5354843E+01 3,-1 54 3 -1 0.186791 0.955992 0.001009 Rho 0.1582796E+00 |GRAD(Rho)| 0.9580115E-13 GRAD(Rho)x 0.6818331E-13 GRAD(Rho)y 0.5906907E-13 GRAD(Rho)z 0.3224504E-13 Laplacian 0.3702073E+00 (-1/4)Del**2(Rho)) -0.9255182E-01 Diamond 0.8277181E+00 Metallicity 0.8620710E+01 Ellipticity 0.2589189E-01 Gb(Abramov) 0.1946783E+00 Vb(Abramov) -0.2968048E+00 Hb(Abramov) -0.1021265E+00 Ex_ueg -0.6323414E-01 Ec_ueg -0.8975616E-02 Delta_ex -0.4054209E-01 Delta_ec 0.9722534E-02 Delta_et -0.1314984E+00 Pxc 0.7045103E+01 Qxc -0.4169910E+01 3,-1 55 3 -1 0.537546 1.623192 -1.627146 Rho 0.6425161E-01 |GRAD(Rho)| 0.9564022E-13 GRAD(Rho)x 0.9023846E-13 GRAD(Rho)y -0.1175649E-13 GRAD(Rho)z 0.2942546E-13 Laplacian 0.2572155E+00 (-1/4)Del**2(Rho)) -0.6430388E-01 Diamond 0.1797585E+00 Metallicity 0.2761358E+01 Ellipticity 0.2842853E-01 Gb(Abramov) 0.7246359E-01 Vb(Abramov) -0.8062330E-01 Hb(Abramov) -0.8159708E-02 Ex_ueg -0.1900628E-01 Ec_ueg -0.3216605E-02 Delta_ex -0.2245382E-01 Delta_ec 0.7450746E-02 Delta_et -0.8366262E-01 Pxc 0.5908800E+01 Qxc -0.3013633E+01 3,-1 56 3 -1 1.175540 2.437821 -2.388203 Rho 0.1770336E+00 |GRAD(Rho)| 0.2201824E-15 GRAD(Rho)x 0.1986800E-15 GRAD(Rho)y 0.9249600E-16 GRAD(Rho)z 0.2123681E-16 Laplacian 0.6529734E+00 (-1/4)Del**2(Rho)) -0.1632433E+00 Diamond 0.1628472E+01 Metallicity 0.5890385E+01 Ellipticity 0.5886891E-01 Gb(Abramov) 0.2690899E+00 Vb(Abramov) -0.3749365E+00 Hb(Abramov) -0.1058466E+00 Ex_ueg -0.7341630E-01 Ec_ueg -0.1019597E-01 Delta_ex -0.7318154E-01 Delta_ec 0.1607989E-01 Delta_et -0.2190805E+00 Pxc 0.7200525E+01 Qxc -0.4551123E+01 3,-1 57 3 +1 1.303963 -1.038397 2.321121 Rho 0.3299826E-01 |GRAD(Rho)| 0.1616005E-12 GRAD(Rho)x 0.1002859E-12 GRAD(Rho)y 0.1251474E-12 GRAD(Rho)z -0.1988930E-13 Laplacian 0.1361243E+00 (-1/4)Del**2(Rho)) -0.3403108E-01 Diamond 0.2383758E-01 Metallicity 0.1718551E+01 Ellipticity -0.3039992E+01 Gb(Abramov) 0.3243475E-01 Vb(Abramov) -0.3083842E-01 Hb(Abramov) 0.1596334E-02 Ex_ueg -0.7816995E-02 Ec_ueg -0.1499273E-02 Delta_ex -0.8953968E-02 Delta_ec 0.2007037E-02 Delta_et -0.1893016E-01 Pxc 0.5213857E+01 Qxc -0.4461287E+01 3,+1 58 3 -1 1.654650 1.841905 -0.382714 Rho 0.6586076E-01 |GRAD(Rho)| 0.7808245E-16 GRAD(Rho)x 0.7115077E-16 GRAD(Rho)y 0.2861447E-16 GRAD(Rho)z 0.1468501E-16 Laplacian 0.2850279E+00 (-1/4)Del**2(Rho)) -0.7125697E-01 Diamond 0.2154527E+00 Metallicity 0.2596792E+01 Ellipticity 0.1105096E+00 Gb(Abramov) 0.7834456E-01 Vb(Abramov) -0.8543215E-01 Hb(Abramov) -0.7087593E-02 Ex_ueg -0.1964358E-01 Ec_ueg -0.3308737E-02 Delta_ex -0.2532274E-01 Delta_ec 0.8757919E-02 Delta_et -0.9923150E-01 Pxc 0.5936883E+01 Qxc -0.2891410E+01 3,-1 59 3 +1 1.557685 2.105794 -1.098425 Rho 0.3367235E-01 |GRAD(Rho)| 0.1296168E-14 GRAD(Rho)x 0.1079027E-14 GRAD(Rho)y 0.6461256E-15 GRAD(Rho)z 0.3134861E-15 Laplacian 0.1375647E+00 (-1/4)Del**2(Rho)) -0.3439118E-01 Diamond 0.2117336E-01 Metallicity 0.1758849E+01 Ellipticity -0.2080502E+01 Gb(Abramov) 0.3300894E-01 Vb(Abramov) -0.3162669E-01 Hb(Abramov) 0.1382246E-02 Ex_ueg -0.8030631E-02 Ec_ueg -0.1534541E-02 Delta_ex -0.8836681E-02 Delta_ec 0.1558977E-02 Delta_et -0.1475946E-01 Pxc 0.5233247E+01 Qxc -0.5668255E+01 3,+1 60 3 -1 2.041022 -1.125225 2.816984 Rho 0.9073691E-01 |GRAD(Rho)| 0.9329305E-15 GRAD(Rho)x -0.7480351E-15 GRAD(Rho)y -0.5116553E-15 GRAD(Rho)z -0.2213856E-15 Laplacian 0.3816603E+00 (-1/4)Del**2(Rho)) -0.9541507E-01 Diamond 0.4388672E+00 Metallicity 0.3308081E+01 Ellipticity 0.2936079E-01 Gb(Abramov) 0.1162168E+00 Vb(Abramov) -0.1370186E+00 Hb(Abramov) -0.2080178E-01 Ex_ueg -0.3011367E-01 Ec_ueg -0.4767431E-02 Delta_ex -0.3669305E-01 Delta_ec 0.1145233E-01 Delta_et -0.1400635E+00 Pxc 0.6316541E+01 Qxc -0.3203982E+01 3,-1 61 3 -1 2.230983 2.636029 -1.190907 Rho 0.9121007E-01 |GRAD(Rho)| 0.3057454E-15 GRAD(Rho)x -0.1356066E-15 GRAD(Rho)y 0.2964446E-16 GRAD(Rho)z -0.2724193E-15 Laplacian 0.3846457E+00 (-1/4)Del**2(Rho)) -0.9616141E-01 Diamond 0.4450689E+00 Metallicity 0.3310983E+01 Ellipticity 0.3368111E-01 Gb(Abramov) 0.1171724E+00 Vb(Abramov) -0.1381834E+00 Hb(Abramov) -0.2101100E-01 Ex_ueg -0.3032323E-01 Ec_ueg -0.4795740E-02 Delta_ex -0.3702332E-01 Delta_ec 0.1152863E-01 Delta_et -0.1411552E+00 Pxc 0.6322951E+01 Qxc -0.3211425E+01 3,-1 62 3 -1 2.448153 0.748537 2.026527 Rho 0.1287995E+00 |GRAD(Rho)| 0.2525056E-15 GRAD(Rho)x 0.1066601E-15 GRAD(Rho)y 0.1929067E-15 GRAD(Rho)z 0.1231654E-15 Laplacian 0.5477356E+00 (-1/4)Del**2(Rho)) -0.1369339E+00 Diamond 0.9484577E+00 Metallicity 0.4132687E+01 Ellipticity 0.9869005E-02 Gb(Abramov) 0.1856067E+00 Vb(Abramov) -0.2342796E+00 Hb(Abramov) -0.4867285E-01 Ex_ueg -0.4804010E-01 Ec_ueg -0.7100528E-02 Delta_ex -0.5697552E-01 Delta_ec 0.1494822E-01 Delta_et -0.1954106E+00 Pxc 0.6765709E+01 Qxc -0.3811526E+01 3,-1 63 3 -1 2.640013 3.386929 0.117188 Rho 0.2031038E+00 |GRAD(Rho)| 0.1716103E-14 GRAD(Rho)x 0.4228117E-15 GRAD(Rho)y 0.6508466E-15 GRAD(Rho)z 0.1530568E-14 Laplacian 0.7474816E+00 (-1/4)Del**2(Rho)) -0.1868704E+00 Diamond 0.2177500E+01 Metallicity 0.6469579E+01 Ellipticity 0.1551318E-01 Gb(Abramov) 0.3260758E+00 Vb(Abramov) -0.4652811E+00 Hb(Abramov) -0.1392054E+00 Ex_ueg -0.8817439E-01 Ec_ueg -0.1192599E-01 Delta_ex -0.8659293E-01 Delta_ec 0.1749444E-01 Delta_et -0.2407237E+00 Pxc 0.7393464E+01 Qxc -0.4949739E+01 3,-1 64 3 -1 2.522942 0.208763 3.493921 Rho 0.2030110E+00 |GRAD(Rho)| 0.3962550E-15 GRAD(Rho)x 0.6992088E-16 GRAD(Rho)y -0.1264993E-15 GRAD(Rho)z -0.3689540E-15 Laplacian 0.7471359E+00 (-1/4)Del**2(Rho)) -0.1867840E+00 Diamond 0.2174969E+01 Metallicity 0.6467643E+01 Ellipticity 0.1431987E-01 Gb(Abramov) 0.3258647E+00 Vb(Abramov) -0.4649454E+00 Hb(Abramov) -0.1390807E+00 Ex_ueg -0.8812066E-01 Ec_ueg -0.1191976E-01 Delta_ex -0.8654058E-01 Delta_ec 0.1748465E-01 Delta_et -0.2405666E+00 Pxc 0.7392819E+01 Qxc -0.4949516E+01 3,-1 65 3 -1 3.358129 -0.476802 2.349129 Rho 0.2032282E+00 |GRAD(Rho)| 0.6954976E-14 GRAD(Rho)x -0.6444172E-14 GRAD(Rho)y 0.2163525E-14 GRAD(Rho)z 0.1470883E-14 Laplacian 0.7533618E+00 (-1/4)Del**2(Rho)) -0.1883405E+00 Diamond 0.2196147E+01 Metallicity 0.6425634E+01 Ellipticity 0.1696117E-01 Gb(Abramov) 0.3272615E+00 Vb(Abramov) -0.4661825E+00 Hb(Abramov) -0.1389210E+00 Ex_ueg -0.8824638E-01 Ec_ueg -0.1193434E-01 Delta_ex -0.8728714E-01 Delta_ec 0.1762794E-01 Delta_et -0.2425683E+00 Pxc 0.7394327E+01 Qxc -0.4951635E+01 3,-1 66 3 -1 3.520464 2.210802 -0.437060 Rho 0.2047289E+00 |GRAD(Rho)| 0.1375516E-15 GRAD(Rho)x -0.3014082E-16 GRAD(Rho)y -0.1341971E-15 GRAD(Rho)z 0.1761829E-17 Laplacian 0.7546189E+00 (-1/4)Del**2(Rho)) -0.1886547E+00 Diamond 0.2221816E+01 Metallicity 0.6494075E+01 Ellipticity 0.1568975E-01 Gb(Abramov) 0.3299595E+00 Vb(Abramov) -0.4712642E+00 Hb(Abramov) -0.1413048E+00 Ex_ueg -0.8911631E-01 Ec_ueg -0.1203510E-01 Delta_ex -0.8761368E-01 Delta_ec 0.1765059E-01 Delta_et -0.2431224E+00 Pxc 0.7404702E+01 Qxc -0.4963781E+01 3,-1 67 3 -1 -2.516273 -3.023394 -0.510020 Rho 0.2087523E+00 |GRAD(Rho)| 0.1672542E-15 GRAD(Rho)x 0.1524388E-15 GRAD(Rho)y 0.6423898E-16 GRAD(Rho)z 0.2469270E-16 Laplacian 0.7661235E+00 (-1/4)Del**2(Rho)) -0.1915309E+00 Diamond 0.2307413E+01 Metallicity 0.6607437E+01 Ellipticity 0.1857828E-01 Gb(Abramov) 0.3386086E+00 Vb(Abramov) -0.4856864E+00 Hb(Abramov) -0.1470778E+00 Ex_ueg -0.9145905E-01 Ec_ueg -0.1230586E-01 Delta_ex -0.8938316E-01 Delta_ec 0.1780443E-01 Delta_et -0.2455330E+00 Pxc 0.7432157E+01 Qxc -0.5020276E+01 3,-1 68 3 -1 -0.053048 -3.455789 2.848859 Rho 0.2261466E+00 |GRAD(Rho)| 0.2358166E-10 GRAD(Rho)x -0.4595247E-12 GRAD(Rho)y -0.2208706E-10 GRAD(Rho)z 0.8248978E-11 Laplacian 0.8443844E+00 (-1/4)Del**2(Rho)) -0.2110961E+00 Diamond 0.2765198E+01 Metallicity 0.6850511E+01 Ellipticity 0.1296741E-01 Gb(Abramov) 0.3817501E+00 Vb(Abramov) -0.5524041E+00 Hb(Abramov) -0.1706540E+00 Ex_ueg -0.1017587E+00 Ec_ueg -0.1348673E-01 Delta_ex -0.1003659E+00 Delta_ec 0.1882643E-01 Delta_et -0.2595006E+00 Pxc 0.7545104E+01 Qxc -0.5331118E+01 3,-1 69 3 -1 2.514008 1.960584 0.738441 Rho 0.1319700E+00 |GRAD(Rho)| 0.2330281E-15 GRAD(Rho)x 0.6234162E-16 GRAD(Rho)y -0.3628012E-16 GRAD(Rho)z -0.2215838E-15 Laplacian 0.5610637E+00 (-1/4)Del**2(Rho)) -0.1402659E+00 Diamond 0.9972407E+00 Metallicity 0.4201389E+01 Ellipticity 0.8360296E-02 Gb(Abramov) 0.1917292E+00 Vb(Abramov) -0.2431925E+00 Hb(Abramov) -0.5146331E-01 Ex_ueg -0.4962325E-01 Ec_ueg -0.7299527E-02 Delta_ex -0.5866581E-01 Delta_ec 0.1515916E-01 Delta_et -0.1988651E+00 Pxc 0.6798147E+01 Qxc -0.3869991E+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 42 51 47 44 68 60 53 55 56 52 46 31 66 58 69 61 63 34 40 39 67 43 32 36 30 37 48 62 64 65 50 41 54 45 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 1.867728 2.394818 1.761641 1.872580 1.765439 2.112116 1.751872 2.264581 1.862980 1.760797 1.950380 1.759212 1.805468 2.238697 1.959548 2.110239 1.808644 2.081752 1.798383 2.210910 1.798353 2.020584 1.864500 2.353661 1.753350 1.916632 2.200175 1.968956 1.808768 1.808299 1.737870 1.765167 1.769729 1.658205 1.867981 2.396478 1.761667 1.872760 1.765453 2.112687 1.751947 2.266576 1.863284 1.760809 1.950626 1.759230 1.805500 2.240047 1.959761 2.110748 1.808683 2.082349 1.798420 2.213153 1.798389 2.020919 1.864782 2.355062 1.753418 1.916982 2.202085 1.969180 1.808810 1.808320 1.737909 1.765210 1.769755 1.658206 24 27 23 24 22 26 23 27 23 22 25 23 23 27 23 26 23 25 23 25 22 24 23 27 24 25 27 25 23 23 24 23 24 20 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 W O O Ta O Ta W O Ta O O O O O As O O O O O O O O O O O O 2.3395 -1.0207 2.3589 -0.8373 -0.8395 2.0465 -0.9803 2.0797 2.3318 -1.0078 2.0433 -0.9562 -1.0500 -1.0670 -1.0561 -0.9169 2.0201 -0.9603 -0.8387 -1.0629 -1.0067 -0.8427 -1.0380 -0.8756 -0.9907 -1.0297 -0.9868 -0.8705 -0.9853 2.1129 1.9356 2.1188 1.9617 1.9552 2.1361 1.9374 2.1337 2.1196 1.9373 2.1404 1.9404 1.9249 1.9201 1.9223 1.9513 0.9282 1.9393 1.9596 1.9183 1.9371 1.9552 1.9299 1.9577 1.9360 1.9261 1.9365 1.9522 1.9367 6.1326 5.0542 6.1244 4.8415 4.8519 6.1253 5.0175 6.1167 6.1309 5.0379 6.1298 4.9894 5.0927 5.1178 5.1020 4.9347 1.5180 4.9946 4.8456 5.1196 5.0377 4.8552 5.0763 4.8856 5.0294 5.0753 5.0250 4.8868 5.0235 3.3876 0.0309 3.3707 0.0342 0.0325 2.6616 0.0255 2.6395 3.3906 0.0326 2.6559 0.0264 0.0323 0.0291 0.0318 0.0308 10.5337 0.0264 0.0335 0.0249 0.0319 0.0323 0.0318 0.0323 0.0252 0.0283 0.0252 0.0315 0.0251 14.0274 0.0000 14.0273 0.0000 0.0000 14.0305 0.0000 14.0305 14.0272 0.0000 14.0307 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 W O O Ta O Ta W O Ta O O O O O As O O O O O O O O O O O O 2.407020 -1.016619 2.420369 -0.884691 -0.899088 2.247252 -1.064385 2.269063 2.409279 -1.001317 2.255002 -1.033933 -1.096676 -1.103577 -1.093264 -1.058819 2.286047 -1.037335 -0.887534 -1.097068 -1.005167 -0.899522 -1.011845 -0.925161 -1.074109 -1.029049 -1.072685 -0.930342 -1.071846 1.919402 -0.848049 1.932320 -0.772803 -0.800137 1.817406 -0.979703 1.838020 1.920292 -0.828077 1.821053 -0.960818 -0.798667 -0.802591 -0.794045 -0.943058 1.758572 -0.954390 -0.777411 -0.862648 -0.834052 -0.803090 -0.775490 -0.820020 -1.010188 -0.803576 -1.011010 -0.836523 -0.990717 2.028307 -0.888222 2.052259 -0.778366 -0.806863 1.960914 -1.002109 1.970038 2.009063 -0.876942 1.987112 -0.958089 -0.900522 -0.914873 -0.936223 -0.910060 1.840049 -0.977175 -0.773596 -0.958293 -0.874893 -0.805892 -0.855993 -0.839502 -1.032934 -0.881100 -1.022918 -0.839236 -1.013941 -12.37178307 -0.60522856 -7.11627701 14.28526221 -20.56672176 -86.64542090 -82.94856515 10.34841229 47.16325177 10.21830947 -193.2097 239.3458 -20.6006 -240.1719 -47.6354 -262.2718 Jun19-2024 13:07:59 Nodes: 1 Procs: 1 Jun19-2024 13:08:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:08:06 Nodes: 1 Procs: 1 Jun19-2024 13:08:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:08:12 Nodes: 1 Procs: 1 Jun19-2024 13:08:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:08:16 Nodes: 1 Procs: 1 Jun19-2024 13:08:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:08:22 Nodes: 1 Procs: 5 *** (NO TITLE) *** -6 -9.47780699 -9.62224377 -9.62794300 -9.63210393 -9.63311355 -9.63413381 -9.63469610 -9.63546044 -9.63597879 -9.63656928 -9.63679123 -9.63696778 -9.63708510 -9.63727193 -9.63738136 -9.63751089 -9.63754911 -9.63755611 -9.63756655 -9.63754365 -9.63745925 -9.63751818 -9.63772084 -9.63782409 -9.63782308 -9.63797291 -9.63802996 -9.63809625 -9.63813429 -9.63815776 -9.63817541 -9.63816131 -9.63812650 -9.63815415 -9.63817698 -9.63815810 -9.63817177 -9.63827198 -9.63828957 -9.63816636 -9.63813401 -9.63832866 -9.63836330 -9.63828748 -9.63832157 -9.63829046 -9.63828376 -9.63831551 -9.63831663 -9.63831997 -9.63833486 -9.63833491 -9.63827937 -9.63828015 -9.63827498 -9.63831879 -9.63828455 -9.63827858 -9.63830064 -9.63830461 -9.63832616 -9.63832779 -9.63831624 -9.63831104 -9.63827021 -9.63828133 -9.63829446 -9.63830705 -9.63819899 -9.63810861 -9.63826944 -9.63832141 -9.63833477 -9.63833779 -9.63833272 -9.63832887 -9.63832592 -9.63821956 -9.63831478 -9.63819763 -9.63830558 -9.63831948 -9.63829765 -9.63828713 -9.63832382 -9.63831311 GEOMETRY CONVERGED