ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:41:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 1.04 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 Jun19-2024 11:41:58 Nodes: 1 Procs: 1 Jun19-2024 11:41:59 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.04 1.31 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 11:41:58 Nodes: 1 Procs: 1 Jun19-2024 11:41:59 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:01 Nodes: 1 Procs: 1 Jun19-2024 11:42:02 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.28 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 11:41:58 Nodes: 1 Procs: 1 Jun19-2024 11:41:59 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:01 Nodes: 1 Procs: 1 Jun19-2024 11:42:02 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:04 Nodes: 1 Procs: 1 Jun19-2024 11:42:06 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.79 0.06 2.43 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 11:41:58 Nodes: 1 Procs: 1 Jun19-2024 11:41:59 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:01 Nodes: 1 Procs: 1 Jun19-2024 11:42:02 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:04 Nodes: 1 Procs: 1 Jun19-2024 11:42:06 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:08 Nodes: 1 Procs: 1 Jun19-2024 11:42:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:13 Hydrogen (TZP) c11-27 c11-27 c11-27 c11-27 c11-27 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.03 1.38 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 11:41:58 Nodes: 1 Procs: 1 Jun19-2024 11:41:59 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:01 Nodes: 1 Procs: 1 Jun19-2024 11:42:02 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:04 Nodes: 1 Procs: 1 Jun19-2024 11:42:06 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:08 Nodes: 1 Procs: 1 Jun19-2024 11:42:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:42:13 Nodes: 1 Procs: 1 Jun19-2024 11:42:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:17 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1295.218099999999 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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 2019.304 Jun19-2024 11:42:14 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 11:42:06 1 1 Tantalum TZP 4d t21.W ADF 2019.304 Jun19-2024 11:42:10 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun19-2024 11:42:02 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 11:41:59 1 1 Hydrogen TZP 1 1 -6.98468537 0.46436113 0.00100000 F 0.16187565 0.00066667 F 0.46436113 0.16187565 0.16228845 0.01000000 F 0.05502418 0.00666667 F Cartesian 1295.218099999999 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1.029884 -1.126223 0.546931 Rho 0.3189414E+03 3,-3 13 3 -3 -3.788145 -2.195863 1.201404 Rho 0.3193075E+03 3,-3 14 3 -3 -3.669298 -1.898758 -1.522321 Rho 0.3192966E+03 3,-3 15 3 -3 2.610123 -2.166563 -0.933142 Rho 0.3190017E+03 3,-3 16 3 -3 1.556543 2.712865 -2.389619 Rho 0.3193465E+03 3,-3 17 3 -3 0.936501 0.398042 2.889296 Rho 0.3189319E+03 3,-3 18 3 -3 4.634185 -0.261291 -1.108673 Rho 0.3186832E+03 3,-3 19 3 -3 -0.282329 1.345955 0.534020 Rho 0.3189580E+03 3,-3 20 3 -3 0.665334 -2.974757 -0.759375 Rho 0.3882647E+07 3,-3 21 3 -3 1.001694 2.525687 -0.750540 Rho 0.4361415E+07 3,-3 22 3 -3 -2.788853 -1.524576 -0.061026 Rho 0.4361416E+07 3,-3 23 3 -3 -2.362879 2.227762 -0.243754 Rho 0.4361416E+07 3,-3 24 3 -3 3.063453 -0.591049 -0.121008 Rho 0.4361416E+07 3,-3 25 3 -3 -0.017458 -0.095410 1.482511 Rho 0.4276107E+05 3,-3 26 3 -3 5.421383 0.136493 -0.681798 Rho 0.4520194E+00 3,-3 27 3 -3 1.823765 -0.027091 2.807677 Rho 0.4522915E+00 3,-3 28 3 -1 -1.292583 1.748779 0.165017 Rho 0.4714825E-01 |GRAD(Rho)| 0.5991115E-14 GRAD(Rho)x 0.4961885E-14 GRAD(Rho)y -0.3325597E-14 GRAD(Rho)z 0.4621268E-15 Laplacian 0.1890274E+00 (-1/4)Del**2(Rho)) -0.4725686E-01 Diamond 0.8806261E-01 Metallicity 0.2243181E+01 Ellipticity 0.3949226E-01 Gb(Abramov) 0.4917218E-01 Vb(Abramov) -0.5108751E-01 Hb(Abramov) -0.1915327E-02 Ex_ueg -0.1257976E-01 Ec_ueg -0.2257857E-02 Delta_ex -0.1531242E-01 Delta_ec 0.5600779E-02 Delta_et -0.5814831E-01 Pxc 0.5571551E+01 Qxc -0.2733980E+01 3,-1 29 3 -1 -3.038816 2.584955 -0.794144 Rho 0.2413503E+00 |GRAD(Rho)| 0.9841246E-13 GRAD(Rho)x -0.4828386E-14 GRAD(Rho)y -0.2639149E-13 GRAD(Rho)z -0.9468468E-13 Laplacian 0.8924892E+00 (-1/4)Del**2(Rho)) -0.2231223E+00 Diamond 0.3158823E+01 Metallicity 0.7223649E+01 Ellipticity 0.1988150E-01 Gb(Abramov) 0.4173744E+00 Vb(Abramov) -0.6116264E+00 Hb(Abramov) -0.1942521E+00 Ex_ueg -0.1109811E+00 Ec_ueg -0.1453251E-01 Delta_ex -0.1078884E+00 Delta_ec 0.1950338E-01 Delta_et -0.2694073E+00 Pxc 0.7636746E+01 Qxc -0.5531778E+01 3,-1 30 3 -1 -2.518939 2.620902 0.598607 Rho 0.2442130E+00 |GRAD(Rho)| 0.6350693E-13 GRAD(Rho)x 0.1155002E-13 GRAD(Rho)y -0.2732027E-13 GRAD(Rho)z -0.5615452E-13 Laplacian 0.8657994E+00 (-1/4)Del**2(Rho)) -0.2164499E+00 Diamond 0.3151079E+01 Metallicity 0.7594114E+01 Ellipticity 0.4689207E-02 Gb(Abramov) 0.4182574E+00 Vb(Abramov) -0.6200649E+00 Hb(Abramov) -0.2018075E+00 Ex_ueg -0.1127397E+00 Ec_ueg -0.1473083E-01 Delta_ex -0.1052089E+00 Delta_ec 0.1925189E-01 Delta_et -0.2678327E+00 Pxc 0.7653313E+01 Qxc -0.5464861E+01 3,-1 31 3 +1 -0.572859 -1.426363 0.531688 Rho 0.1119619E-01 |GRAD(Rho)| 0.1648177E-12 GRAD(Rho)x -0.2128809E-14 GRAD(Rho)y 0.1093842E-12 GRAD(Rho)z 0.1232697E-12 Laplacian 0.4324698E-01 (-1/4)Del**2(Rho)) -0.1081175E-01 Diamond 0.1624784E-02 Metallicity 0.8928423E+00 Ellipticity -0.1554568E+01 Gb(Abramov) 0.8816694E-02 Vb(Abramov) -0.6821643E-02 Hb(Abramov) 0.1995051E-02 Ex_ueg -0.1849889E-02 Ec_ueg -0.4225908E-03 Delta_ex -0.2102882E-02 Delta_ec 0.5890588E-03 Delta_et -0.4320396E-02 Pxc 0.4377494E+01 Qxc -0.3569902E+01 3,+1 32 3 +1 2.052815 -0.367339 1.755658 Rho 0.7663116E-02 |GRAD(Rho)| 0.5649513E-17 GRAD(Rho)x 0.1339054E-17 GRAD(Rho)y 0.1029925E-17 GRAD(Rho)z 0.5391028E-17 Laplacian 0.3050524E-01 (-1/4)Del**2(Rho)) -0.7626309E-02 Diamond 0.7591070E-03 Metallicity 0.6728440E+00 Ellipticity -0.1473290E+01 Gb(Abramov) 0.5939426E-02 Vb(Abramov) -0.4252542E-02 Hb(Abramov) 0.1686884E-02 Ex_ueg -0.1115815E-02 Ec_ueg -0.2632583E-03 Delta_ex -0.1385975E-02 Delta_ec 0.4868746E-03 Delta_et -0.3181814E-02 Pxc 0.4238480E+01 Qxc -0.2846677E+01 3,+1 33 3 -1 -2.618428 1.250572 -0.204788 Rho 0.1536824E+00 |GRAD(Rho)| 0.4450776E-15 GRAD(Rho)x 0.8117286E-16 GRAD(Rho)y 0.4368251E-15 GRAD(Rho)z -0.2624786E-16 Laplacian 0.6597312E+00 (-1/4)Del**2(Rho)) -0.1649328E+00 Diamond 0.1381413E+01 Metallicity 0.4605603E+01 Ellipticity 0.2221228E-01 Gb(Abramov) 0.2365577E+00 Vb(Abramov) -0.3081826E+00 Hb(Abramov) -0.7162490E-01 Ex_ueg -0.6079726E-01 Ec_ueg -0.8679658E-02 Delta_ex -0.7132099E-01 Delta_ec 0.1672325E-01 Delta_et -0.2235641E+00 Pxc 0.7004569E+01 Qxc -0.4264781E+01 3,-1 34 3 +1 -1.530890 0.309848 0.598195 Rho 0.1075997E-01 |GRAD(Rho)| 0.3310552E-16 GRAD(Rho)x 0.1777871E-16 GRAD(Rho)y 0.1573245E-16 GRAD(Rho)z -0.2307343E-16 Laplacian 0.4350356E-01 (-1/4)Del**2(Rho)) -0.1087589E-01 Diamond 0.1466054E-02 Metallicity 0.8306927E+00 Ellipticity -0.1409657E+01 Gb(Abramov) 0.8756346E-02 Vb(Abramov) -0.6636803E-02 Hb(Abramov) 0.2119543E-02 Ex_ueg -0.1754419E-02 Ec_ueg -0.4026319E-03 Delta_ex -0.2066258E-02 Delta_ec 0.5437081E-03 Delta_et -0.3986032E-02 Pxc 0.4357376E+01 Qxc -0.3800307E+01 3,+1 35 3 -1 -1.541046 2.655144 -0.678749 Rho 0.1489013E+00 |GRAD(Rho)| 0.7017979E-14 GRAD(Rho)x 0.1558188E-14 GRAD(Rho)y -0.2571158E-14 GRAD(Rho)z -0.6341390E-14 Laplacian 0.5762110E+00 (-1/4)Del**2(Rho)) -0.1440528E+00 Diamond 0.1170795E+01 Metallicity 0.5002600E+01 Ellipticity 0.5469118E-01 Gb(Abramov) 0.2161416E+00 Vb(Abramov) -0.2882304E+00 Hb(Abramov) -0.7208880E-01 Ex_ueg -0.5828853E-01 Ec_ueg -0.8373219E-02 Delta_ex -0.6190244E-01 Delta_ec 0.1488660E-01 Delta_et -0.1985146E+00 Pxc 0.6961304E+01 Qxc -0.4158265E+01 3,-1 36 3 +1 -0.879568 2.106760 -0.193641 Rho 0.3445365E-01 |GRAD(Rho)| 0.5726222E-16 GRAD(Rho)x 0.2251522E-16 GRAD(Rho)y 0.2751316E-16 GRAD(Rho)z -0.4488934E-16 Laplacian 0.1404856E+00 (-1/4)Del**2(Rho)) -0.3512140E-01 Diamond 0.2439512E-01 Metallicity 0.1789397E+01 Ellipticity -0.2601131E+01 Gb(Abramov) 0.3388863E-01 Vb(Abramov) -0.3265585E-01 Hb(Abramov) 0.1232777E-02 Ex_ueg -0.8280034E-02 Ec_ueg -0.1575538E-02 Delta_ex -0.9230212E-02 Delta_ec 0.1853855E-02 Delta_et -0.1763860E-01 Pxc 0.5255370E+01 Qxc -0.4978929E+01 3,+1 37 3 -1 -2.070127 -1.121228 0.921836 Rho 0.3998571E-01 |GRAD(Rho)| 0.7089467E-16 GRAD(Rho)x -0.5436681E-17 GRAD(Rho)y 0.6234057E-17 GRAD(Rho)z -0.7041046E-16 Laplacian 0.1459328E+00 (-1/4)Del**2(Rho)) -0.3648319E-01 Diamond 0.5352082E-01 Metallicity 0.2207844E+01 Ellipticity 0.1325290E-01 Gb(Abramov) 0.3774700E-01 Vb(Abramov) -0.3901080E-01 Hb(Abramov) -0.1263804E-02 Ex_ueg -0.1009853E-01 Ec_ueg -0.1869300E-02 Delta_ex -0.1129776E-01 Delta_ec 0.4243961E-02 Delta_et -0.4216086E-01 Pxc 0.5402305E+01 Qxc -0.2662078E+01 3,-1 38 3 -1 -0.724694 -0.431918 1.682513 Rho 0.2026257E+00 |GRAD(Rho)| 0.2784584E-12 GRAD(Rho)x 0.2449291E-12 GRAD(Rho)y 0.1128611E-12 GRAD(Rho)z -0.6936292E-13 Laplacian 0.5453508E+00 (-1/4)Del**2(Rho)) -0.1363377E+00 Diamond 0.1562099E+01 Metallicity 0.8832727E+01 Ellipticity 0.1999425E-01 Gb(Abramov) 0.2915974E+00 Vb(Abramov) -0.4468571E+00 Hb(Abramov) -0.1552597E+00 Ex_ueg -0.8789776E-01 Ec_ueg -0.1189392E-01 Delta_ex -0.6299152E-01 Delta_ec 0.1250900E-01 Delta_et -0.1711693E+00 Pxc 0.7390141E+01 Qxc -0.5035697E+01 3,-1 39 3 -1 0.453699 0.133221 2.151233 Rho 0.1604127E+00 |GRAD(Rho)| 0.3252641E-15 GRAD(Rho)x -0.1960238E-15 GRAD(Rho)y -0.1595946E-15 GRAD(Rho)z -0.2046974E-15 Laplacian 0.3590811E+00 (-1/4)Del**2(Rho)) -0.8977028E-01 Diamond 0.8311910E+00 Metallicity 0.9088355E+01 Ellipticity 0.7741919E-01 Gb(Abramov) 0.1958242E+00 Vb(Abramov) -0.3018782E+00 Hb(Abramov) -0.1060539E+00 Ex_ueg -0.6437296E-01 Ec_ueg -0.9113377E-02 Delta_ex -0.3959274E-01 Delta_ec 0.9648585E-02 Delta_et -0.1313482E+00 Pxc 0.7063569E+01 Qxc -0.4103476E+01 3,-1 40 3 +1 1.096094 0.509328 0.395579 Rho 0.1308042E-01 |GRAD(Rho)| 0.1443673E-16 GRAD(Rho)x 0.7834472E-17 GRAD(Rho)y 0.4949663E-17 GRAD(Rho)z -0.1106982E-16 Laplacian 0.5409455E-01 (-1/4)Del**2(Rho)) -0.1352364E-01 Diamond 0.2398725E-02 Metallicity 0.9250440E+00 Ellipticity -0.1473481E+01 Gb(Abramov) 0.1110075E-01 Vb(Abramov) -0.8677867E-02 Hb(Abramov) 0.2422886E-02 Ex_ueg -0.2276219E-02 Ec_ueg -0.5096719E-03 Delta_ex -0.2709770E-02 Delta_ec 0.6832551E-03 Delta_et -0.5245796E-02 Pxc 0.4466047E+01 Qxc -0.3965972E+01 3,+1 41 3 -1 -0.137734 0.597742 1.023210 Rho 0.1663789E+00 |GRAD(Rho)| 0.1426335E-15 GRAD(Rho)x -0.2905662E-16 GRAD(Rho)y 0.1249001E-15 GRAD(Rho)z -0.6245005E-16 Laplacian 0.4126415E+00 (-1/4)Del**2(Rho)) -0.1031604E+00 Diamond 0.9728277E+00 Metallicity 0.8404995E+01 Ellipticity 0.2762015E-01 Gb(Abramov) 0.2132840E+00 Vb(Abramov) -0.3234076E+00 Hb(Abramov) -0.1101236E+00 Ex_ueg -0.6758487E-01 Ec_ueg -0.9500117E-02 Delta_ex -0.4568875E-01 Delta_ec 0.1059873E-01 Delta_et -0.1440707E+00 Pxc 0.7114109E+01 Qxc -0.4310778E+01 3,-1 42 3 -1 -0.342087 -2.727134 -0.513136 Rho 0.1104854E+00 |GRAD(Rho)| 0.4514618E-15 GRAD(Rho)x 0.4415413E-15 GRAD(Rho)y -0.8134904E-16 GRAD(Rho)z -0.4734237E-16 Laplacian 0.5026222E+00 (-1/4)Del**2(Rho)) -0.1256555E+00 Diamond 0.7371087E+00 Metallicity 0.3487756E+01 Ellipticity 0.2088314E-01 Gb(Abramov) 0.1568130E+00 Vb(Abramov) -0.1879705E+00 Hb(Abramov) -0.3115746E-01 Ex_ueg -0.3915537E-01 Ec_ueg -0.5964482E-02 Delta_ex -0.5062181E-01 Delta_ec 0.1456587E-01 Delta_et -0.1856793E+00 Pxc 0.6564757E+01 Qxc -0.3475370E+01 3,-1 43 3 -1 0.016280 2.788579 -0.909717 Rho 0.1421019E+00 |GRAD(Rho)| 0.1036866E-14 GRAD(Rho)x 0.1026929E-14 GRAD(Rho)y -0.1161858E-15 GRAD(Rho)z 0.8371735E-16 Laplacian 0.5477133E+00 (-1/4)Del**2(Rho)) -0.1369283E+00 Diamond 0.1058597E+01 Metallicity 0.4868477E+01 Ellipticity 0.5297499E-01 Gb(Abramov) 0.2023910E+00 Vb(Abramov) -0.2678536E+00 Hb(Abramov) -0.6546263E-01 Ex_ueg -0.5476692E-01 Ec_ueg -0.7939856E-02 Delta_ex -0.5824295E-01 Delta_ec 0.1443648E-01 Delta_et -0.1914426E+00 Pxc 0.6897722E+01 Qxc -0.4034430E+01 3,-1 44 3 -1 0.829365 -2.012279 -0.068141 Rho 0.5622648E-01 |GRAD(Rho)| 0.1680368E-15 GRAD(Rho)x 0.2855348E-16 GRAD(Rho)y 0.1429199E-15 GRAD(Rho)z 0.8363603E-16 Laplacian 0.2516999E+00 (-1/4)Del**2(Rho)) -0.6292498E-01 Diamond 0.1588002E+00 Metallicity 0.2259253E+01 Ellipticity 0.9256172E-01 Gb(Abramov) 0.6564390E-01 Vb(Abramov) -0.6836282E-01 Hb(Abramov) -0.2718919E-02 Ex_ueg -0.1590888E-01 Ec_ueg -0.2761835E-02 Delta_ex -0.2167879E-01 Delta_ec 0.8094075E-02 Delta_et -0.8821604E-01 Pxc 0.5760256E+01 Qxc -0.2678353E+01 3,-1 45 3 -1 0.825176 -3.793136 -0.283040 Rho 0.2188521E+00 |GRAD(Rho)| 0.3630202E-15 GRAD(Rho)x 0.2086818E-15 GRAD(Rho)y 0.2219362E-15 GRAD(Rho)z -0.1974332E-15 Laplacian 0.7901443E+00 (-1/4)Del**2(Rho)) -0.1975361E+00 Diamond 0.2516631E+01 Metallicity 0.6931458E+01 Ellipticity 0.2038774E-01 Gb(Abramov) 0.3598929E+00 Vb(Abramov) -0.5222497E+00 Hb(Abramov) -0.1623568E+00 Ex_ueg -0.9740606E-01 Ec_ueg -0.1298948E-01 Delta_ex -0.9329924E-01 Delta_ec 0.1809708E-01 Delta_et -0.2502730E+00 Pxc 0.7498841E+01 Qxc -0.5155486E+01 3,-1 46 3 -1 0.575601 -3.216800 -1.686626 Rho 0.2152394E+00 |GRAD(Rho)| 0.1067145E-15 GRAD(Rho)x 0.4472334E-17 GRAD(Rho)y -0.1024300E-15 GRAD(Rho)z -0.2959872E-16 Laplacian 0.7964125E+00 (-1/4)Del**2(Rho)) -0.1991031E+00 Diamond 0.2475994E+01 Metallicity 0.6688747E+01 Ellipticity 0.2847953E-01 Gb(Abramov) 0.3546938E+00 Vb(Abramov) -0.5102845E+00 Hb(Abramov) -0.1555907E+00 Ex_ueg -0.9526809E-01 Ec_ueg -0.1274430E-01 Delta_ex -0.9357324E-01 Delta_ec 0.1821298E-01 Delta_et -0.2511785E+00 Pxc 0.7475347E+01 Qxc -0.5137723E+01 3,-1 47 3 -1 1.663107 1.758344 -0.492145 Rho 0.1259297E+00 |GRAD(Rho)| 0.1754989E-15 GRAD(Rho)x -0.2992398E-16 GRAD(Rho)y 0.1671027E-15 GRAD(Rho)z -0.4450989E-16 Laplacian 0.5426245E+00 (-1/4)Del**2(Rho)) -0.1356561E+00 Diamond 0.9093667E+00 Metallicity 0.4017854E+01 Ellipticity 0.1759779E-01 Gb(Abramov) 0.1812785E+00 Vb(Abramov) -0.2269009E+00 Hb(Abramov) -0.4562238E-01 Ex_ueg -0.4661826E-01 Ec_ueg -0.6920981E-02 Delta_ex -0.5607674E-01 Delta_ec 0.1477156E-01 Delta_et -0.1921539E+00 Pxc 0.6735788E+01 Qxc -0.3796265E+01 3,-1 48 3 -1 1.348049 3.257489 -0.272572 Rho 0.2475899E+00 |GRAD(Rho)| 0.5724540E-15 GRAD(Rho)x -0.9882503E-16 GRAD(Rho)y 0.5619420E-15 GRAD(Rho)z 0.4645806E-16 Laplacian 0.8744753E+00 (-1/4)Del**2(Rho)) -0.2186188E+00 Diamond 0.3232073E+01 Metallicity 0.7692846E+01 Ellipticity 0.1781847E-01 Gb(Abramov) 0.4260461E+00 Vb(Abramov) -0.6334733E+00 Hb(Abramov) -0.2074272E+00 Ex_ueg -0.1148230E+00 Ec_ueg -0.1496536E-01 Delta_ex -0.1066268E+00 Delta_ec 0.1933222E-01 Delta_et -0.2689207E+00 Pxc 0.7672587E+01 Qxc -0.5515498E+01 3,-1 49 3 -1 2.432825 -0.282324 2.190162 Rho 0.9506532E-02 |GRAD(Rho)| 0.5153158E-15 GRAD(Rho)x 0.3057850E-15 GRAD(Rho)y -0.1734049E-15 GRAD(Rho)z -0.3767978E-15 Laplacian 0.3582650E-01 (-1/4)Del**2(Rho)) -0.8956624E-02 Diamond 0.2932963E-02 Metallicity 0.8205638E+00 Ellipticity 0.2415392E+00 Gb(Abramov) 0.7195997E-02 Vb(Abramov) -0.5435369E-02 Hb(Abramov) 0.1760628E-02 Ex_ueg -0.1487355E-02 Ec_ueg -0.3457212E-03 Delta_ex -0.2401858E-02 Delta_ec 0.1794842E-02 Delta_et -0.1157275E-01 Pxc 0.4302180E+01 Qxc -0.1338200E+01 3,-1 50 3 -1 1.623597 0.065705 2.820785 Rho 0.3279645E+00 |GRAD(Rho)| 0.8352322E-13 GRAD(Rho)x -0.3168165E-13 GRAD(Rho)y 0.2500001E-13 GRAD(Rho)z -0.7312592E-13 Laplacian -0.1718769E+01 (-1/4)Del**2(Rho)) 0.4296922E+00 Diamond 0.6121748E+01 Metallicity -0.6253268E+01 Ellipticity 0.1768669E-01 Gb(Abramov) 0.1613686E+00 Vb(Abramov) -0.7524293E+00 Hb(Abramov) -0.5910607E+00 Ex_ueg -0.1670401E+00 Ec_ueg -0.2073247E-01 Delta_ex 0.1730468E+00 Delta_ec 0.5956031E-01 Delta_et -0.1429676E+01 Pxc 0.8056933E+01 Qxc 0.2905404E+01 3,-1 51 3 -1 1.998467 -0.841358 0.231489 Rho 0.7385694E-01 |GRAD(Rho)| 0.1074908E-12 GRAD(Rho)x 0.1014866E-12 GRAD(Rho)y 0.1842334E-13 GRAD(Rho)z -0.3025456E-13 Laplacian 0.2959303E+00 (-1/4)Del**2(Rho)) -0.7398259E-01 Diamond 0.2477540E+00 Metallicity 0.3027442E+01 Ellipticity 0.7611952E-02 Gb(Abramov) 0.8665139E-01 Vb(Abramov) -0.9932019E-01 Hb(Abramov) -0.1266880E-01 Ex_ueg -0.2288619E-01 Ec_ueg -0.3770851E-02 Delta_ex -0.2672540E-01 Delta_ec 0.8461403E-02 Delta_et -0.9822336E-01 Pxc 0.6069236E+01 Qxc -0.3158507E+01 3,-1 52 3 -1 1.680826 -2.537971 -0.840762 Rho 0.8872313E-01 |GRAD(Rho)| 0.2227369E-15 GRAD(Rho)x -0.2148347E-15 GRAD(Rho)y -0.5622605E-16 GRAD(Rho)z 0.1721764E-16 Laplacian 0.3832931E+00 (-1/4)Del**2(Rho)) -0.9582326E-01 Diamond 0.4320954E+00 Metallicity 0.3173051E+01 Ellipticity 0.4354501E-01 Gb(Abramov) 0.1145575E+00 Vb(Abramov) -0.1332918E+00 Hb(Abramov) -0.1873425E-01 Ex_ueg -0.2922588E-01 Ec_ueg -0.4647163E-02 Delta_ex -0.3672650E-01 Delta_ec 0.1166814E-01 Delta_et -0.1421113E+00 Pxc 0.6288972E+01 Qxc -0.3147589E+01 3,-1 53 3 -1 2.804444 -1.436381 -0.549208 Rho 0.1923282E+00 |GRAD(Rho)| 0.2928545E-15 GRAD(Rho)x 0.4271757E-16 GRAD(Rho)y 0.1196959E-15 GRAD(Rho)z 0.2638406E-15 Laplacian 0.7126558E+00 (-1/4)Del**2(Rho)) -0.1781639E+00 Diamond 0.1954768E+01 Metallicity 0.6196386E+01 Ellipticity 0.4793908E-01 Gb(Abramov) 0.3027714E+00 Vb(Abramov) -0.4273788E+00 Hb(Abramov) -0.1246075E+00 Ex_ueg -0.8199282E-01 Ec_ueg -0.1120627E-01 Delta_ex -0.8149396E-01 Delta_ec 0.1706088E-01 Delta_et -0.2341048E+00 Pxc 0.7316692E+01 Qxc -0.4776657E+01 3,-1 54 3 -1 3.367273 -0.704733 0.758942 Rho 0.2508899E+00 |GRAD(Rho)| 0.9665912E-16 GRAD(Rho)x -0.2070826E-16 GRAD(Rho)y 0.2856873E-16 GRAD(Rho)z -0.8998878E-16 Laplacian 0.8912650E+00 (-1/4)Del**2(Rho)) -0.2228162E+00 Diamond 0.3359195E+01 Metallicity 0.7716345E+01 Ellipticity 0.1230200E-01 Gb(Abramov) 0.4350987E+00 Vb(Abramov) -0.6473811E+00 Hb(Abramov) -0.2122824E+00 Ex_ueg -0.1168681E+00 Ec_ueg -0.1519515E-01 Delta_ex -0.1091124E+00 Delta_ec 0.1973387E-01 Delta_et -0.2751133E+00 Pxc 0.7691146E+01 Qxc -0.5529194E+01 3,-1 55 3 -1 3.912287 -0.404594 -0.620937 Rho 0.1644423E+00 |GRAD(Rho)| 0.1677500E-14 GRAD(Rho)x -0.1433586E-14 GRAD(Rho)y -0.2986977E-15 GRAD(Rho)z 0.8183016E-15 Laplacian 0.6520249E+00 (-1/4)Del**2(Rho)) -0.1630062E+00 Diamond 0.1499256E+01 Metallicity 0.5216406E+01 Ellipticity 0.1225085E+00 Gb(Abramov) 0.2503886E+00 Vb(Abramov) -0.3377710E+00 Hb(Abramov) -0.8738237E-01 Ex_ueg -0.6653799E-01 Ec_ueg -0.9374348E-02 Delta_ex -0.7184020E-01 Delta_ec 0.1653753E-01 Delta_et -0.2237951E+00 Pxc 0.7097879E+01 Qxc -0.4344070E+01 3,-1 56 3 +1 1.495801 -1.913595 -0.290816 Rho 0.3205962E-01 |GRAD(Rho)| 0.5112445E-16 GRAD(Rho)x 0.3272538E-17 GRAD(Rho)y -0.4351274E-16 GRAD(Rho)z -0.2663909E-16 Laplacian 0.1375610E+00 (-1/4)Del**2(Rho)) -0.3439025E-01 Diamond 0.1815645E-01 Metallicity 0.1620746E+01 Ellipticity -0.1699163E+01 Gb(Abramov) 0.3221648E-01 Vb(Abramov) -0.3004271E-01 Hb(Abramov) 0.2173772E-02 Ex_ueg -0.7521933E-02 Ec_ueg -0.1450326E-02 Delta_ex -0.8587557E-02 Delta_ec 0.1333735E-02 Delta_et -0.1252505E-01 Pxc 0.5186375E+01 Qxc -0.6438728E+01 3,+1 57 3 -1 -1.957168 -2.052931 -0.187315 Rho 0.1724443E+00 |GRAD(Rho)| 0.4676935E-15 GRAD(Rho)x 0.1597030E-15 GRAD(Rho)y -0.3836178E-15 GRAD(Rho)z -0.2146381E-15 Laplacian 0.7123648E+00 (-1/4)Del**2(Rho)) -0.1780912E+00 Diamond 0.1701793E+01 Metallicity 0.5168035E+01 Ellipticity 0.6316257E-02 Gb(Abramov) 0.2721244E+00 Vb(Abramov) -0.3661576E+00 Hb(Abramov) -0.9403320E-01 Ex_ueg -0.7088977E-01 Ec_ueg -0.9895434E-02 Delta_ex -0.7915258E-01 Delta_ec 0.1737228E-01 Delta_et -0.2351715E+00 Pxc 0.7163886E+01 Qxc -0.4556258E+01 3,-1 58 3 -1 0.353189 1.886699 -0.072025 Rho 0.8062899E-01 |GRAD(Rho)| 0.3994474E-14 GRAD(Rho)x 0.2113310E-14 GRAD(Rho)y 0.2240729E-14 GRAD(Rho)z -0.2543399E-14 Laplacian 0.3279567E+00 (-1/4)Del**2(Rho)) -0.8198918E-01 Diamond 0.3094059E+00 Metallicity 0.3161904E+01 Ellipticity 0.7253080E-01 Gb(Abramov) 0.9786644E-01 Vb(Abramov) -0.1137437E+00 Hb(Abramov) -0.1587726E-01 Ex_ueg -0.2572606E-01 Ec_ueg -0.4167431E-02 Delta_ex -0.3030537E-01 Delta_ec 0.9371629E-02 Delta_et -0.1110741E+00 Pxc 0.6173123E+01 Qxc -0.3233736E+01 3,-1 59 3 -1 0.488594 -0.588032 1.030434 Rho 0.1679348E+00 |GRAD(Rho)| 0.4288887E-12 GRAD(Rho)x -0.2556531E-12 GRAD(Rho)y 0.2468130E-12 GRAD(Rho)z 0.2401464E-12 Laplacian 0.4192587E+00 (-1/4)Del**2(Rho)) -0.1048147E+00 Diamond 0.9985968E+00 Metallicity 0.8401669E+01 Ellipticity 0.2914865E-01 Gb(Abramov) 0.2166462E+00 Vb(Abramov) -0.3284776E+00 Hb(Abramov) -0.1118315E+00 Ex_ueg -0.6842886E-01 Ec_ueg -0.9601317E-02 Delta_ex -0.4652039E-01 Delta_ec 0.1072903E-01 Delta_et -0.1459810E+00 Pxc 0.7127029E+01 Qxc -0.4335937E+01 3,-1 60 3 -1 2.629818 0.306906 -0.201790 Rho 0.1652003E+00 |GRAD(Rho)| 0.1505003E-13 GRAD(Rho)x -0.1328825E-13 GRAD(Rho)y 0.2698064E-14 GRAD(Rho)z 0.6530411E-14 Laplacian 0.6976853E+00 (-1/4)Del**2(Rho)) -0.1744213E+00 Diamond 0.1576847E+01 Metallicity 0.4912528E+01 Ellipticity 0.1795749E-01 Gb(Abramov) 0.2590891E+00 Vb(Abramov) -0.3437570E+00 Hb(Abramov) -0.8466783E-01 Ex_ueg -0.6694727E-01 Ec_ueg -0.9423550E-02 Delta_ex -0.7664091E-01 Delta_ec 0.1710766E-01 Delta_et -0.2301782E+00 Pxc 0.7104252E+01 Qxc -0.4479918E+01 3,-1 61 3 -1 -3.265795 -1.727246 -0.850922 Rho 0.2380201E+00 |GRAD(Rho)| 0.8157119E-15 GRAD(Rho)x 0.2194967E-15 GRAD(Rho)y 0.2125036E-15 GRAD(Rho)z 0.7563394E-15 Laplacian 0.8777806E+00 (-1/4)Del**2(Rho)) -0.2194452E+00 Diamond 0.3058338E+01 Metallicity 0.7176565E+01 Ellipticity 0.1628838E-01 Gb(Abramov) 0.4087738E+00 Vb(Abramov) -0.5981025E+00 Hb(Abramov) -0.1893287E+00 Ex_ueg -0.1089440E+00 Ec_ueg -0.1430236E-01 Delta_ex -0.1057422E+00 Delta_ec 0.1929126E-01 Delta_et -0.2664964E+00 Pxc 0.7617205E+01 Qxc -0.5481351E+01 3,-1 62 3 -1 -3.330953 -1.888951 0.622604 Rho 0.2403217E+00 |GRAD(Rho)| 0.9962854E-15 GRAD(Rho)x -0.6068822E-15 GRAD(Rho)y 0.7891908E-15 GRAD(Rho)z 0.3816392E-16 Laplacian 0.8502049E+00 (-1/4)Del**2(Rho)) -0.2125512E+00 Diamond 0.3035997E+01 Metallicity 0.7529127E+01 Ellipticity 0.1982098E-02 Gb(Abramov) 0.4084217E+00 Vb(Abramov) -0.6042921E+00 Hb(Abramov) -0.1958704E+00 Ex_ueg -0.1103509E+00 Ec_ueg -0.1446136E-01 Delta_ex -0.1028866E+00 Delta_ec 0.1900398E-01 Delta_et -0.2642663E+00 Pxc 0.7630742E+01 Qxc -0.5413951E+01 3,-1 63 3 -1 -2.816779 -0.500194 -0.118122 Rho 0.1401595E+00 |GRAD(Rho)| 0.1445184E-15 GRAD(Rho)x -0.3835789E-16 GRAD(Rho)y 0.1347392E-15 GRAD(Rho)z -0.3549068E-16 Laplacian 0.6045630E+00 (-1/4)Del**2(Rho)) -0.1511408E+00 Diamond 0.1139907E+01 Metallicity 0.4310645E+01 Ellipticity 0.1245267E-01 Gb(Abramov) 0.2093462E+00 Vb(Abramov) -0.2675516E+00 Hb(Abramov) -0.5820544E-01 Ex_ueg -0.5377102E-01 Ec_ueg -0.7816585E-02 Delta_ex -0.6397144E-01 Delta_ec 0.1580480E-01 Delta_et -0.2087685E+00 Pxc 0.6879094E+01 Qxc -0.4047594E+01 3,-1 64 3 -1 1.300743 2.625218 -1.638904 Rho 0.2420798E+00 |GRAD(Rho)| 0.1407920E-15 GRAD(Rho)x 0.3829944E-16 GRAD(Rho)y -0.1234906E-15 GRAD(Rho)z 0.5572799E-16 Laplacian 0.8963540E+00 (-1/4)Del**2(Rho)) -0.2240885E+00 Diamond 0.3191327E+01 Metallicity 0.7228772E+01 Ellipticity 0.3330086E-01 Gb(Abramov) 0.4193731E+00 Vb(Abramov) -0.6146577E+00 Hb(Abramov) -0.1952846E+00 Ex_ueg -0.1114285E+00 Ec_ueg -0.1458300E-01 Delta_ex -0.1084795E+00 Delta_ec 0.1963855E-01 Delta_et -0.2716054E+00 Pxc 0.7640988E+01 Qxc -0.5523805E+01 3,-1 65 3 -1 5.245063 0.048571 -0.773607 Rho 0.3306751E+00 |GRAD(Rho)| 0.9040522E-15 GRAD(Rho)x 0.5456586E-17 GRAD(Rho)y 0.6409566E-15 GRAD(Rho)z 0.6375384E-15 Laplacian -0.1788421E+01 (-1/4)Del**2(Rho)) 0.4471052E+00 Diamond 0.6413296E+01 Metallicity -0.6092738E+01 Ellipticity 0.1943759E-02 Gb(Abramov) 0.1559457E+00 Vb(Abramov) -0.7589966E+00 Hb(Abramov) -0.6030509E+00 Ex_ueg -0.1688834E+00 Ec_ueg -0.2093322E-01 Delta_ex 0.1807087E+00 Delta_ec 0.6185324E-01 Delta_et -0.1490189E+01 Pxc 0.8067721E+01 Qxc 0.2921572E+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 30 45 42 46 44 52 47 60 48 43 64 58 37 38 57 63 62 61 29 35 33 28 54 49 51 53 55 59 39 41 50 65 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 27 18 21 24 18 23 25 27 26 1.737823 1.780336 2.014258 1.786492 2.292686 2.113191 1.972838 1.870280 1.732469 1.944041 1.740538 2.165774 2.475824 1.661795 1.855908 1.929865 1.744403 1.746591 1.741067 1.924637 1.894480 2.389813 1.727968 2.357407 2.206345 1.829566 1.884522 1.742071 1.769909 1.745659 0.987237 0.979865 1.737895 1.780409 2.014388 1.786516 2.294466 2.113557 1.973218 1.870517 1.732543 1.944922 1.740555 2.167900 2.479076 1.661813 1.855981 1.930015 1.744464 1.746608 1.741088 1.925206 1.894630 2.391468 1.728000 2.406523 2.208090 1.829968 1.885953 1.742130 1.770379 1.745785 0.987610 0.980095 25 24 25 25 27 25 26 22 27 24 22 25 29 22 22 23 22 21 25 25 27 28 24 30 29 23 25 23 24 23 20 19 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 Ta O W O O O W O W O W O O As O O O O O O O O O O H H -0.7824 2.1412 -1.0022 2.4392 -0.9105 -0.8875 -0.7596 2.3632 -0.7798 2.4348 -0.7480 2.5799 -1.0164 -0.9161 2.0861 -0.9960 -1.0235 -1.0617 -0.8056 -0.7963 -0.9585 -0.7643 -0.6865 -0.7263 -1.0505 0.3136 0.3136 1.9682 2.1183 1.9283 2.1026 1.9468 1.9687 1.9699 2.1140 1.9657 2.0984 1.9782 2.0824 1.9266 1.9470 0.8990 1.9403 1.9245 1.9257 1.9659 1.9627 1.9477 1.9682 1.8984 1.8773 1.9256 0.5880 0.5818 4.7777 6.0882 5.0434 6.0909 4.9346 4.8823 4.7521 6.1235 4.7783 6.0940 4.7307 6.0846 5.0612 4.9411 1.4802 5.0207 5.0697 5.1023 4.8046 4.7989 4.9761 4.7602 4.7515 4.8173 5.0932 0.0984 0.1046 0.0364 2.6226 0.0305 3.3408 0.0291 0.0365 0.0375 3.3722 0.0357 3.3459 0.0392 3.2249 0.0286 0.0281 10.5348 0.0350 0.0292 0.0337 0.0352 0.0348 0.0347 0.0360 0.0366 0.0317 0.0318 0.0000 0.0000 0.0000 14.0297 0.0000 14.0266 0.0000 0.0000 0.0000 14.0271 0.0000 14.0269 0.0000 14.0282 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 Ta O W O O O W O W O W O O As O O O O O O O O O O H H -0.819258 2.274076 -0.967933 2.459607 -0.975574 -0.989444 -0.793454 2.441734 -0.820314 2.448959 -0.745202 2.501537 -1.003682 -0.986941 2.308581 -0.939575 -0.983424 -1.071129 -0.835226 -0.844083 -0.919508 -0.806808 -0.575280 -0.534219 -1.071227 0.147495 0.100293 -0.708579 1.836033 -0.703296 1.945124 -0.886719 -0.815506 -0.675224 1.932672 -0.709850 1.938330 -0.629142 1.939219 -0.763934 -0.898290 1.724858 -0.749339 -0.717766 -0.795132 -0.719497 -0.740712 -0.736989 -0.692770 -0.687941 -0.704532 -0.792107 0.435071 0.376016 -0.716133 2.016415 -0.854944 2.109121 -0.907616 -0.829162 -0.691691 2.071455 -0.712762 2.090736 -0.674400 2.125332 -0.899913 -0.921443 1.765337 -0.823485 -0.865031 -0.937039 -0.701092 -0.743477 -0.797389 -0.710491 -0.724733 -0.690588 -0.861851 0.425251 0.459593 14.77315660 9.74862149 4.91796212 18.37030562 27.73714628 7.09713343 7.95527017 -65.97344393 -12.47051492 38.23629765 -180.3513 200.6699 -41.8562 -189.8631 -7.2643 -218.6650 Jun19-2024 11:41:58 Nodes: 1 Procs: 1 Jun19-2024 11:41:59 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:01 Nodes: 1 Procs: 1 Jun19-2024 11:42:02 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:42:04 Nodes: 1 Procs: 1 Jun19-2024 11:42:06 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:08 Nodes: 1 Procs: 1 Jun19-2024 11:42:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:42:13 Nodes: 1 Procs: 1 Jun19-2024 11:42:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:42:17 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -6.98468537 -7.40926909 -7.78035294 -7.89533074 -7.95913353 -7.98453632 -7.99450885 -8.00365293 -8.00862661 -8.01105332 -8.01295184 -8.01370984 -8.01483603 -8.01532817 -8.01574412 -8.01620705 -8.01691628 -8.01740162 -8.01741635 -8.01783570 -8.01343772 -8.01054929 -8.01464005 -7.96695568 -8.00558508 -7.97755152 -8.00945426 -8.01251252 -8.01677764 -7.97770589 -8.01540692 -7.94455272 -8.01391814 -8.01364709 -7.94319457 -7.99872484 -8.01911012 -8.02028303 -8.02081663 -8.01423973 -8.02038629 -8.02086520 -8.02138078 -8.02171653 -8.02206549 -8.02217667 -8.02243757 -8.02267675 -8.02292446 -8.02315241 -8.02334228 -8.02348696 -8.02384312 -8.02407042 -8.02425635 -8.02464831 -8.02501193 -8.02542012 -8.02611630 -8.02675897 -8.02729230 -8.02755545 -8.02802162 -8.02889561 -8.02964333 -8.03052166 -8.03186662 -8.03275943 -8.03296945 -8.03285127 -8.03283543 -8.03313123 -8.03320972 -8.03342433 -8.03382774 -8.03401489 -8.03407390 -8.03409909 -8.03418346 -8.03448596 -8.03463527 -8.03485658 -8.03500731 -8.03507287 -8.03532686 -8.03540496 -8.03544174 -8.03548244 -8.03548078 -8.03551073 -8.03557082 -8.03559335 -8.03561349 -8.03564671 -8.03576567 -8.03575779 -8.03574796 -8.03578440 -8.03579481 -8.03579147 GEOMETRY CONVERGED