ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:00:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 3.29 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 13:00:32 Nodes: 1 Procs: 1 Jun19-2024 13:00:35 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:00:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.04 3.13 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 13:00:32 Nodes: 1 Procs: 1 Jun19-2024 13:00:35 Nodes: 1 Procs: 1 0 Jun19-2024 13:00:42 Nodes: 1 Procs: 1 Jun19-2024 13:00:44 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:00:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.06 2.76 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 13:00:32 Nodes: 1 Procs: 1 Jun19-2024 13:00:35 Nodes: 1 Procs: 1 0 Jun19-2024 13:00:42 Nodes: 1 Procs: 1 Jun19-2024 13:00:44 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:00:49 Nodes: 1 Procs: 1 Jun19-2024 13:00:51 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:00:54 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.50 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 13:00:32 Nodes: 1 Procs: 1 Jun19-2024 13:00:35 Nodes: 1 Procs: 1 0 Jun19-2024 13:00:42 Nodes: 1 Procs: 1 Jun19-2024 13:00:44 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:00:49 Nodes: 1 Procs: 1 Jun19-2024 13:00:51 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:00:54 Nodes: 1 Procs: 1 Jun19-2024 13:00:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:00:59 Hydrogen (TZP) c10-14 c10-14 c10-14 c10-14 c10-14 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.16 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 13:00:32 Nodes: 1 Procs: 1 Jun19-2024 13:00:35 Nodes: 1 Procs: 1 0 Jun19-2024 13:00:42 Nodes: 1 Procs: 1 Jun19-2024 13:00:44 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:00:49 Nodes: 1 Procs: 1 Jun19-2024 13:00:51 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:00:54 Nodes: 1 Procs: 1 Jun19-2024 13:00:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:00:59 Nodes: 1 Procs: 1 Jun19-2024 13:01:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:01:03 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1289.433899999999 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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 13:01:00 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 13:00:51 1 1 Tantalum TZP 4d t21.W ADF 2019.304 Jun19-2024 13:00:56 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun19-2024 13:00:44 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 13:00:35 1 1 Hydrogen TZP 1 1 -7.41016690 0.44117836 0.00100000 F 0.16093715 0.00066667 F 0.44117836 0.16093715 0.18903387 0.01000000 F 0.05865864 0.00666667 F Cartesian 1289.433899999999 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0.3188659E+03 3,-3 13 3 -3 -3.792158 -2.267058 1.790456 Rho 0.3192081E+03 3,-3 14 3 -3 -3.854477 -2.120091 -0.963637 Rho 0.3192004E+03 3,-3 15 3 -3 2.415515 -2.052056 -1.130128 Rho 0.3188760E+03 3,-3 16 3 -3 1.994543 3.997181 -1.593616 Rho 0.3192353E+03 3,-3 17 3 -3 1.088234 0.280167 2.812203 Rho 0.3191715E+03 3,-3 18 3 -3 4.561070 -0.172984 -1.013712 Rho 0.3191439E+03 3,-3 19 3 -3 -0.470537 1.431984 0.721543 Rho 0.3189679E+03 3,-3 20 3 -3 0.548141 -2.815355 -0.727460 Rho 0.3882647E+07 3,-3 21 3 -3 -2.184802 1.915503 -0.544604 Rho 0.3882647E+07 3,-3 22 3 -3 2.923893 -0.392297 -0.331117 Rho 0.3882648E+07 3,-3 23 3 -3 1.143833 2.922911 -0.493482 Rho 0.4361417E+07 3,-3 24 3 -3 -2.861735 -1.650037 0.421923 Rho 0.4361416E+07 3,-3 25 3 -3 -0.060694 -0.033376 1.615566 Rho 0.4276099E+05 3,-3 26 3 -3 2.494307 -0.208467 2.105741 Rho 0.4120584E+00 3,-3 27 3 -1 -2.099574 -1.225570 1.285341 Rho 0.5194795E-01 |GRAD(Rho)| 0.1254974E-13 GRAD(Rho)x 0.9045906E-14 GRAD(Rho)y -0.7215620E-16 GRAD(Rho)z -0.8698413E-14 Laplacian 0.1945800E+00 (-1/4)Del**2(Rho)) -0.4864500E-01 Diamond 0.1016443E+00 Metallicity 0.2561311E+01 Ellipticity 0.6247880E-02 Gb(Abramov) 0.5319583E-01 Vb(Abramov) -0.5774666E-01 Hb(Abramov) -0.4550831E-02 Ex_ueg -0.1431560E-01 Ec_ueg -0.2522829E-02 Delta_ex -0.1607913E-01 Delta_ec 0.5631207E-02 Delta_et -0.5992124E-01 Pxc 0.5674424E+01 Qxc -0.2855361E+01 3,-1 28 3 -1 -2.904213 -0.654539 0.302220 Rho 0.1641223E+00 |GRAD(Rho)| 0.4425818E-15 GRAD(Rho)x 0.3056095E-16 GRAD(Rho)y -0.4355240E-15 GRAD(Rho)z 0.7255007E-16 Laplacian 0.6622500E+00 (-1/4)Del**2(Rho)) -0.1655625E+00 Diamond 0.1494881E+01 Metallicity 0.5119222E+01 Ellipticity 0.1477782E-01 Gb(Abramov) 0.2516335E+00 Vb(Abramov) -0.3377045E+00 Hb(Abramov) -0.8607102E-01 Ex_ueg -0.6636543E-01 Ec_ueg -0.9353591E-02 Delta_ex -0.7271667E-01 Delta_ec 0.1642137E-01 Delta_et -0.2211829E+00 Pxc 0.7095182E+01 Qxc -0.4428172E+01 3,-1 29 3 -1 -2.584981 1.009520 -0.149066 Rho 0.1115851E+00 |GRAD(Rho)| 0.1972375E-13 GRAD(Rho)x -0.1167631E-13 GRAD(Rho)y 0.1578308E-13 GRAD(Rho)z 0.1893207E-14 Laplacian 0.5004705E+00 (-1/4)Del**2(Rho)) -0.1251176E+00 Diamond 0.7382820E+00 Metallicity 0.3561052E+01 Ellipticity 0.1208536E-01 Gb(Abramov) 0.1576701E+00 Vb(Abramov) -0.1902226E+00 Hb(Abramov) -0.3255251E-01 Ex_ueg -0.3967588E-01 Ec_ueg -0.6032027E-02 Delta_ex -0.5045522E-01 Delta_ec 0.1435355E-01 Delta_et -0.1831641E+00 Pxc 0.6577538E+01 Qxc -0.3515173E+01 3,-1 30 3 -1 -2.386238 1.744467 -1.478213 Rho 0.2060336E+00 |GRAD(Rho)| 0.7639323E-15 GRAD(Rho)x -0.7779151E-17 GRAD(Rho)y -0.4755582E-16 GRAD(Rho)z -0.7624110E-15 Laplacian 0.7643049E+00 (-1/4)Del**2(Rho)) -0.1910762E+00 Diamond 0.2260682E+01 Metallicity 0.6480024E+01 Ellipticity 0.2038546E-01 Gb(Abramov) 0.3337472E+00 Vb(Abramov) -0.4764182E+00 Hb(Abramov) -0.1426710E+00 Ex_ueg -0.8987435E-01 Ec_ueg -0.1212280E-01 Delta_ex -0.8883760E-01 Delta_ec 0.1776546E-01 Delta_et -0.2445367E+00 Pxc 0.7413662E+01 Qxc -0.5000579E+01 3,-1 31 3 -1 -2.822591 2.564825 -0.212243 Rho 0.2077336E+00 |GRAD(Rho)| 0.6546955E-15 GRAD(Rho)x 0.4164963E-15 GRAD(Rho)y 0.4687006E-15 GRAD(Rho)z 0.1883530E-15 Laplacian 0.7609500E+00 (-1/4)Del**2(Rho)) -0.1902375E+00 Diamond 0.2273845E+01 Metallicity 0.6598341E+01 Ellipticity 0.1776342E-01 Gb(Abramov) 0.3360337E+00 Vb(Abramov) -0.4818298E+00 Hb(Abramov) -0.1457962E+00 Ex_ueg -0.9086443E-01 Ec_ueg -0.1223721E-01 Delta_ex -0.8863895E-01 Delta_ec 0.1765582E-01 Delta_et -0.2432061E+00 Pxc 0.7425254E+01 Qxc -0.5020381E+01 3,-1 32 3 -1 -2.042221 -2.182325 0.222579 Rho 0.1704130E+00 |GRAD(Rho)| 0.2013163E-14 GRAD(Rho)x 0.4417853E-15 GRAD(Rho)y 0.9622294E-15 GRAD(Rho)z -0.1712240E-14 Laplacian 0.6848092E+00 (-1/4)Del**2(Rho)) -0.1712023E+00 Diamond 0.1611792E+01 Metallicity 0.5270858E+01 Ellipticity 0.9977077E-02 Gb(Abramov) 0.2645321E+00 Vb(Abramov) -0.3578618E+00 Hb(Abramov) -0.9332975E-01 Ex_ueg -0.6977855E-01 Ec_ueg -0.9762801E-02 Delta_ex -0.7585656E-01 Delta_ec 0.1673586E-01 Delta_et -0.2262076E+00 Pxc 0.7147390E+01 Qxc -0.4532575E+01 3,-1 33 3 +1 -1.585333 0.235899 0.844608 Rho 0.1200361E-01 |GRAD(Rho)| 0.3016894E-16 GRAD(Rho)x -0.2431580E-16 GRAD(Rho)y 0.2453087E-17 GRAD(Rho)z -0.1768867E-16 Laplacian 0.4686050E-01 (-1/4)Del**2(Rho)) -0.1171513E-01 Diamond 0.1800037E-02 Metallicity 0.9253924E+00 Ellipticity -0.1476771E+01 Gb(Abramov) 0.9616931E-02 Vb(Abramov) -0.7518738E-02 Hb(Abramov) 0.2098194E-02 Ex_ueg -0.2029867E-02 Ec_ueg -0.4597356E-03 Delta_ex -0.2280923E-02 Delta_ec 0.5677918E-03 Delta_et -0.4288891E-02 Pxc 0.4415291E+01 Qxc -0.4017182E+01 3,+1 34 3 -1 -1.300466 1.633289 0.123206 Rho 0.7518292E-01 |GRAD(Rho)| 0.2719158E-12 GRAD(Rho)x -0.2042887E-12 GRAD(Rho)y 0.8788069E-13 GRAD(Rho)z -0.1564650E-12 Laplacian 0.3225625E+00 (-1/4)Del**2(Rho)) -0.8064063E-01 Diamond 0.2857743E+00 Metallicity 0.2861088E+01 Ellipticity 0.1296193E+00 Gb(Abramov) 0.9221374E-01 Vb(Abramov) -0.1037869E+00 Hb(Abramov) -0.1157312E-01 Ex_ueg -0.2343567E-01 Ec_ueg -0.3848141E-02 Delta_ex -0.2949387E-01 Delta_ec 0.9628323E-02 Delta_et -0.1125497E+00 Pxc 0.6090127E+01 Qxc -0.3063240E+01 3,-1 35 3 -1 -1.347537 2.590765 -0.777005 Rho 0.9397094E-01 |GRAD(Rho)| 0.1948118E-15 GRAD(Rho)x -0.2443521E-16 GRAD(Rho)y 0.1910568E-15 GRAD(Rho)z -0.2918706E-16 Laplacian 0.3996138E+00 (-1/4)Del**2(Rho)) -0.9990345E-01 Diamond 0.4809882E+00 Metallicity 0.3349361E+01 Ellipticity 0.3434284E-01 Gb(Abramov) 0.1223711E+00 Vb(Abramov) -0.1448387E+00 Hb(Abramov) -0.2246764E-01 Ex_ueg -0.3155318E-01 Ec_ueg -0.4961304E-02 Delta_ex -0.3875609E-01 Delta_ec 0.1195652E-01 Delta_et -0.1473926E+00 Pxc 0.6359857E+01 Qxc -0.3241420E+01 3,-1 36 3 +1 -0.704603 -1.448598 0.740532 Rho 0.1153435E-01 |GRAD(Rho)| 0.2309873E-12 GRAD(Rho)x 0.8294328E-13 GRAD(Rho)y 0.1759296E-12 GRAD(Rho)z 0.1245966E-12 Laplacian 0.4680304E-01 (-1/4)Del**2(Rho)) -0.1170076E-01 Diamond 0.1643748E-02 Metallicity 0.8669504E+00 Ellipticity -0.1377990E+01 Gb(Abramov) 0.9491170E-02 Vb(Abramov) -0.7281580E-02 Hb(Abramov) 0.2209590E-02 Ex_ueg -0.1924757E-02 Ec_ueg -0.4381158E-03 Delta_ex -0.2236323E-02 Delta_ec 0.5353764E-03 Delta_et -0.4032255E-02 Pxc 0.4393260E+01 Qxc -0.4177104E+01 3,+1 37 3 -1 -0.448445 -2.724167 -0.315433 Rho 0.1021180E+00 |GRAD(Rho)| 0.2503729E-15 GRAD(Rho)x -0.2451110E-15 GRAD(Rho)y -0.3278356E-16 GRAD(Rho)z 0.3914647E-16 Laplacian 0.4578416E+00 (-1/4)Del**2(Rho)) -0.1144604E+00 Diamond 0.6097053E+00 Metallicity 0.3357906E+01 Ellipticity 0.1705944E-01 Gb(Abramov) 0.1403648E+00 Vb(Abramov) -0.1662692E+00 Hb(Abramov) -0.2590441E-01 Ex_ueg -0.3525236E-01 Ec_ueg -0.5453532E-02 Delta_ex -0.4526393E-01 Delta_ec 0.1347100E-01 Delta_et -0.1689968E+00 Pxc 0.6464134E+01 Qxc -0.3360101E+01 3,-1 38 3 +1 -0.204811 2.304545 -0.123085 Rho 0.3033385E-01 |GRAD(Rho)| 0.3024763E-16 GRAD(Rho)x -0.1416002E-16 GRAD(Rho)y 0.2359423E-16 GRAD(Rho)z 0.1255889E-16 Laplacian 0.1169329E+00 (-1/4)Del**2(Rho)) -0.2923322E-01 Diamond 0.1814009E-01 Metallicity 0.1738691E+01 Ellipticity -0.3487127E+01 Gb(Abramov) 0.2796007E-01 Vb(Abramov) -0.2668692E-01 Hb(Abramov) 0.1273153E-02 Ex_ueg -0.6986962E-02 Ec_ueg -0.1360840E-02 Delta_ex -0.7507614E-02 Delta_ec 0.1711225E-02 Delta_et -0.1584630E-01 Pxc 0.5134300E+01 Qxc -0.4387276E+01 3,+1 39 3 -1 -0.731771 -0.436165 1.864018 Rho 0.1875326E+00 |GRAD(Rho)| 0.1744293E-11 GRAD(Rho)x 0.1435015E-11 GRAD(Rho)y 0.8589102E-12 GRAD(Rho)z -0.4955411E-12 Laplacian 0.4858317E+00 (-1/4)Del**2(Rho)) -0.1214579E+00 Diamond 0.1277316E+01 Metallicity 0.8714759E+01 Ellipticity 0.2456263E-01 Gb(Abramov) 0.2573847E+00 Vb(Abramov) -0.3933115E+00 Hb(Abramov) -0.1359268E+00 Ex_ueg -0.7927827E-01 Ec_ueg -0.1088806E-01 Delta_ex -0.5508768E-01 Delta_ec 0.1150520E-01 Delta_et -0.1568476E+00 Pxc 0.7281213E+01 Qxc -0.4788068E+01 3,-1 40 3 -1 -0.263667 0.668125 1.182908 Rho 0.1596934E+00 |GRAD(Rho)| 0.2138965E-12 GRAD(Rho)x -0.1341097E-12 GRAD(Rho)y 0.4171663E-13 GRAD(Rho)z -0.1613258E-12 Laplacian 0.3813498E+00 (-1/4)Del**2(Rho)) -0.9533746E-01 Diamond 0.8487293E+00 Metallicity 0.8493785E+01 Ellipticity 0.1740900E-01 Gb(Abramov) 0.1985210E+00 Vb(Abramov) -0.3017045E+00 Hb(Abramov) -0.1031835E+00 Ex_ueg -0.6398837E-01 Ec_ueg -0.9066892E-02 Delta_ex -0.4173390E-01 Delta_ec 0.9779567E-02 Delta_et -0.1319219E+00 Pxc 0.7057366E+01 Qxc -0.4267459E+01 3,-1 41 3 -1 0.288888 -2.960618 -1.651974 Rho 0.2050069E+00 |GRAD(Rho)| 0.2214869E-15 GRAD(Rho)x 0.1364468E-15 GRAD(Rho)y -0.2753874E-16 GRAD(Rho)z 0.1722797E-15 Laplacian 0.7600741E+00 (-1/4)Del**2(Rho)) -0.1900185E+00 Diamond 0.2235834E+01 Metallicity 0.6462067E+01 Ellipticity 0.2012763E-01 Gb(Abramov) 0.3313311E+00 Vb(Abramov) -0.4726437E+00 Hb(Abramov) -0.1413126E+00 Ex_ueg -0.8927772E-01 Ec_ueg -0.1205378E-01 Delta_ex -0.8824027E-01 Delta_ec 0.1770473E-01 Delta_et -0.2436562E+00 Pxc 0.7406616E+01 Qxc -0.4983994E+01 3,-1 42 3 +1 0.899737 0.694277 0.124560 Rho 0.8990021E-02 |GRAD(Rho)| 0.7636577E-17 GRAD(Rho)x -0.1650217E-17 GRAD(Rho)y -0.4069530E-18 GRAD(Rho)z 0.7445031E-17 Laplacian 0.3609319E-01 (-1/4)Del**2(Rho)) -0.9023298E-02 Diamond 0.9592121E-03 Metallicity 0.7420885E+00 Ellipticity -0.1361255E+01 Gb(Abramov) 0.7131546E-02 Vb(Abramov) -0.5239795E-02 Hb(Abramov) 0.1891752E-02 Ex_ueg -0.1380594E-02 Ec_ueg -0.3224643E-03 Delta_ex -0.1639122E-02 Delta_ec 0.4571651E-03 Delta_et -0.3201120E-02 Pxc 0.4281386E+01 Qxc -0.3585406E+01 3,+1 43 3 -1 0.321822 2.134652 0.127189 Rho 0.3661770E-01 |GRAD(Rho)| 0.2931929E-15 GRAD(Rho)x 0.1224774E-15 GRAD(Rho)y 0.1975024E-15 GRAD(Rho)z -0.1787573E-15 Laplacian 0.1367458E+00 (-1/4)Del**2(Rho)) -0.3418646E-01 Diamond 0.4286428E-01 Metallicity 0.2034780E+01 Ellipticity 0.1345494E+00 Gb(Abramov) 0.3438463E-01 Vb(Abramov) -0.3458280E-01 Hb(Abramov) -0.1981693E-03 Ex_ueg -0.8980623E-02 Ec_ueg -0.1689743E-02 Delta_ex -0.1025139E-01 Delta_ec 0.3789014E-02 Delta_et -0.3674801E-01 Pxc 0.5314788E+01 Qxc -0.2705556E+01 3,-1 44 3 -1 0.648520 -1.849776 -0.135555 Rho 0.7665176E-01 |GRAD(Rho)| 0.1703461E-12 GRAD(Rho)x -0.1422162E-12 GRAD(Rho)y 0.2914143E-13 GRAD(Rho)z 0.8912414E-13 Laplacian 0.3414897E+00 (-1/4)Del**2(Rho)) -0.8537243E-01 Diamond 0.3119553E+00 Metallicity 0.2791081E+01 Ellipticity 0.1302330E+00 Gb(Abramov) 0.9662851E-01 Vb(Abramov) -0.1078846E+00 Hb(Abramov) -0.1125608E-01 Ex_ueg -0.2404812E-01 Ec_ueg -0.3933966E-02 Delta_ex -0.3141427E-01 Delta_ec 0.1025041E-01 Delta_et -0.1204275E+00 Pxc 0.6112947E+01 Qxc -0.3064684E+01 3,-1 45 3 -1 0.338930 -0.483665 1.018357 Rho 0.1578119E+00 |GRAD(Rho)| 0.8248606E-16 GRAD(Rho)x 0.2081668E-16 GRAD(Rho)y 0.1734723E-17 GRAD(Rho)z -0.7979728E-16 Laplacian 0.3966601E+00 (-1/4)Del**2(Rho)) -0.9916503E-01 Diamond 0.8669980E+00 Metallicity 0.8006217E+01 Ellipticity 0.1451984E-01 Gb(Abramov) 0.1984328E+00 Vb(Abramov) -0.2977006E+00 Hb(Abramov) -0.9926778E-01 Ex_ueg -0.6298511E-01 Ec_ueg -0.8945446E-02 Delta_ex -0.4325186E-01 Delta_ec 0.1014700E-01 Delta_et -0.1365243E+00 Pxc 0.7041025E+01 Qxc -0.4262527E+01 3,-1 46 3 +1 1.739285 -0.404351 1.403126 Rho 0.1355990E-01 |GRAD(Rho)| 0.1697275E-16 GRAD(Rho)x -0.8672724E-17 GRAD(Rho)y 0.4776956E-17 GRAD(Rho)z 0.1378545E-16 Laplacian 0.5563499E-01 (-1/4)Del**2(Rho)) -0.1390875E-01 Diamond 0.2694550E-02 Metallicity 0.9550495E+00 Ellipticity -0.1557874E+01 Gb(Abramov) 0.1148642E-01 Vb(Abramov) -0.9064096E-02 Hb(Abramov) 0.2422325E-02 Ex_ueg -0.2388143E-02 Ec_ueg -0.5320498E-03 Delta_ex -0.2838986E-02 Delta_ec 0.7475975E-03 Delta_et -0.5756576E-02 Pxc 0.4488570E+01 Qxc -0.3797479E+01 3,+1 47 3 -1 0.497403 0.119333 2.193687 Rho 0.1909899E+00 |GRAD(Rho)| 0.2946770E-14 GRAD(Rho)x -0.1991463E-14 GRAD(Rho)y -0.5837344E-15 GRAD(Rho)z -0.2092077E-14 Laplacian 0.4982205E+00 (-1/4)Del**2(Rho)) -0.1245551E+00 Diamond 0.1332098E+01 Metallicity 0.8760772E+01 Ellipticity 0.1284500E-01 Gb(Abramov) 0.2649033E+00 Vb(Abramov) -0.4052514E+00 Hb(Abramov) -0.1403481E+00 Ex_ueg -0.8123298E-01 Ec_ueg -0.1111734E-01 Delta_ex -0.5670549E-01 Delta_ec 0.1165234E-01 Delta_et -0.1588289E+00 Pxc 0.7306875E+01 Qxc -0.4866448E+01 3,-1 48 3 -1 0.799629 -3.670123 -0.344211 Rho 0.2063608E+00 |GRAD(Rho)| 0.3791087E-15 GRAD(Rho)x -0.1745294E-15 GRAD(Rho)y 0.2942525E-15 GRAD(Rho)z -0.1633351E-15 Laplacian 0.7587469E+00 (-1/4)Del**2(Rho)) -0.1896867E+00 Diamond 0.2250800E+01 Metallicity 0.6544777E+01 Ellipticity 0.1769522E-01 Gb(Abramov) 0.3333673E+00 Vb(Abramov) -0.4770480E+00 Hb(Abramov) -0.1436806E+00 Ex_ueg -0.9006470E-01 Ec_ueg -0.1214481E-01 Delta_ex -0.8824223E-01 Delta_ec 0.1765495E-01 Delta_et -0.2431396E+00 Pxc 0.7415901E+01 Qxc -0.4998157E+01 3,-1 49 3 -1 1.527476 -2.399090 -0.927300 Rho 0.1057365E+00 |GRAD(Rho)| 0.2814587E-14 GRAD(Rho)x -0.2444171E-14 GRAD(Rho)y -0.1373976E-14 GRAD(Rho)z 0.2451957E-15 Laplacian 0.4288722E+00 (-1/4)Del**2(Rho)) -0.1072180E+00 Diamond 0.5886973E+00 Metallicity 0.3798922E+01 Ellipticity 0.2872097E-01 Gb(Abramov) 0.1393642E+00 Vb(Abramov) -0.1715103E+00 Hb(Abramov) -0.3214614E-01 Ex_ueg -0.3692766E-01 Ec_ueg -0.5673841E-02 Delta_ex -0.4263203E-01 Delta_ec 0.1232732E-01 Delta_et -0.1554976E+00 Pxc 0.6508405E+01 Qxc -0.3458338E+01 3,-1 50 3 -1 1.609818 2.043825 -0.674472 Rho 0.1546092E+00 |GRAD(Rho)| 0.2878147E-14 GRAD(Rho)x -0.1236004E-14 GRAD(Rho)y 0.2555112E-14 GRAD(Rho)z 0.4768931E-15 Laplacian 0.6484661E+00 (-1/4)Del**2(Rho)) -0.1621165E+00 Diamond 0.1358932E+01 Metallicity 0.4732798E+01 Ellipticity 0.1138698E-01 Gb(Abramov) 0.2359551E+00 Vb(Abramov) -0.3097937E+00 Hb(Abramov) -0.7383861E-01 Ex_ueg -0.6128658E-01 Ec_ueg -0.8739217E-02 Delta_ex -0.7012356E-01 Delta_ec 0.1626386E-01 Delta_et -0.2172425E+00 Pxc 0.7012823E+01 Qxc -0.4311619E+01 3,-1 51 3 -1 1.336735 3.277933 0.366179 Rho 0.2336544E+00 |GRAD(Rho)| 0.2054109E-15 GRAD(Rho)x 0.2965293E-16 GRAD(Rho)y -0.1097755E-16 GRAD(Rho)z -0.2029626E-15 Laplacian 0.8385597E+00 (-1/4)Del**2(Rho)) -0.2096399E+00 Diamond 0.2890285E+01 Metallicity 0.7283989E+01 Ellipticity 0.3664443E-02 Gb(Abramov) 0.3942624E+00 Vb(Abramov) -0.5788849E+00 Hb(Abramov) -0.1846225E+00 Ex_ueg -0.1062879E+00 Ec_ueg -0.1400157E-01 Delta_ex -0.1007124E+00 Delta_ec 0.1885504E-01 Delta_et -0.2616960E+00 Pxc 0.7591143E+01 Qxc -0.5341409E+01 3,-1 52 3 -1 1.549183 -1.525397 -0.364783 Rho 0.3420175E-01 |GRAD(Rho)| 0.8597189E-16 GRAD(Rho)x -0.1091235E-16 GRAD(Rho)y -0.7474452E-16 GRAD(Rho)z -0.4105293E-16 Laplacian 0.1393193E+00 (-1/4)Del**2(Rho)) -0.3482983E-01 Diamond 0.2992445E-01 Metallicity 0.1782443E+01 Ellipticity 0.1582918E+02 Gb(Abramov) 0.3356692E-01 Vb(Abramov) -0.3230401E-01 Hb(Abramov) 0.1262914E-02 Ex_ueg -0.8199413E-02 Ec_ueg -0.1562306E-02 Delta_ex -0.9562144E-02 Delta_ec 0.2601577E-02 Delta_et -0.2474797E-01 Pxc 0.5248277E+01 Qxc -0.3675518E+01 3,-1 53 3 +1 1.495659 -1.585713 -0.377841 Rho 0.3419349E-01 |GRAD(Rho)| 0.5950503E-16 GRAD(Rho)x -0.3612906E-16 GRAD(Rho)y -0.4167984E-16 GRAD(Rho)z -0.2232334E-16 Laplacian 0.1379607E+00 (-1/4)Del**2(Rho)) -0.3449017E-01 Diamond 0.2805826E-01 Metallicity 0.1799273E+01 Ellipticity -0.1307679E+02 Gb(Abramov) 0.3333632E-01 Vb(Abramov) -0.3218246E-01 Hb(Abramov) 0.1153853E-02 Ex_ueg -0.8196776E-02 Ec_ueg -0.1561872E-02 Delta_ex -0.9356362E-02 Delta_ec 0.2376389E-02 Delta_et -0.2259875E-01 Pxc 0.5248044E+01 Qxc -0.3937219E+01 3,+1 54 3 +1 1.703860 -1.342504 -0.322998 Rho 0.3404897E-01 |GRAD(Rho)| 0.2606734E-16 GRAD(Rho)x -0.1190179E-16 GRAD(Rho)y -0.6356711E-17 GRAD(Rho)z -0.2230349E-16 Laplacian 0.1374628E+00 (-1/4)Del**2(Rho)) -0.3436571E-01 Diamond 0.2620143E-01 Metallicity 0.1793086E+01 Ellipticity -0.5002229E+01 Gb(Abramov) 0.3318058E-01 Vb(Abramov) -0.3199546E-01 Hb(Abramov) 0.1185122E-02 Ex_ueg -0.8150615E-02 Ec_ueg -0.1554287E-02 Delta_ex -0.9197299E-02 Delta_ec 0.2163236E-02 Delta_et -0.2054602E-01 Pxc 0.5243957E+01 Qxc -0.4251638E+01 3,+1 55 3 -1 1.806339 -0.664507 0.055151 Rho 0.5543610E-01 |GRAD(Rho)| 0.2107150E-14 GRAD(Rho)x -0.2101980E-14 GRAD(Rho)y -0.4169943E-17 GRAD(Rho)z -0.1474540E-15 Laplacian 0.2363040E+00 (-1/4)Del**2(Rho)) -0.5907600E-01 Diamond 0.1437864E+00 Metallicity 0.2350336E+01 Ellipticity 0.1002031E-01 Gb(Abramov) 0.6252541E-01 Vb(Abramov) -0.6597481E-01 Hb(Abramov) -0.3449406E-02 Ex_ueg -0.1561140E-01 Ec_ueg -0.2717494E-02 Delta_ex -0.2018843E-01 Delta_ec 0.7434671E-02 Delta_et -0.8067122E-01 Pxc 0.5744780E+01 Qxc -0.2715443E+01 3,-1 56 3 -1 1.603228 3.504121 -1.087215 Rho 0.2312042E+00 |GRAD(Rho)| 0.2397961E-13 GRAD(Rho)x -0.1198195E-13 GRAD(Rho)y -0.1446770E-13 GRAD(Rho)z 0.1490436E-13 Laplacian 0.8525115E+00 (-1/4)Del**2(Rho)) -0.2131279E+00 Diamond 0.2874018E+01 Metallicity 0.7039998E+01 Ellipticity 0.1501739E-01 Gb(Abramov) 0.3921552E+00 Vb(Abramov) -0.5711825E+00 Hb(Abramov) -0.1790273E+00 Ex_ueg -0.1048044E+00 Ec_ueg -0.1383321E-01 Delta_ex -0.1019552E+00 Delta_ec 0.1895467E-01 Delta_et -0.2618119E+00 Pxc 0.7576290E+01 Qxc -0.5378895E+01 3,-1 57 3 -1 2.441914 0.496181 -0.593175 Rho 0.1267975E+00 |GRAD(Rho)| 0.1166827E-12 GRAD(Rho)x 0.5670188E-13 GRAD(Rho)y -0.9859436E-13 GRAD(Rho)z 0.2605555E-13 Laplacian 0.5534178E+00 (-1/4)Del**2(Rho)) -0.1383544E+00 Diamond 0.9451862E+00 Metallicity 0.3984843E+01 Ellipticity 0.4577657E-02 Gb(Abramov) 0.1841231E+00 Vb(Abramov) -0.2298917E+00 Hb(Abramov) -0.4576864E-01 Ex_ueg -0.4704708E-01 Ec_ueg -0.6975215E-02 Delta_ex -0.5741116E-01 Delta_ec 0.1526470E-01 Delta_et -0.1991937E+00 Pxc 0.6744893E+01 Qxc -0.3761041E+01 3,-1 58 3 -1 2.031300 -0.052392 2.307979 Rho 0.5433964E-01 |GRAD(Rho)| 0.4023710E-16 GRAD(Rho)x 0.2514087E-16 GRAD(Rho)y -0.2606902E-16 GRAD(Rho)z 0.1753189E-16 Laplacian 0.1251565E+00 (-1/4)Del**2(Rho)) -0.3128914E-01 Diamond 0.1162394E+00 Metallicity 0.4292275E+01 Ellipticity 0.1637586E-01 Gb(Abramov) 0.4324302E-01 Vb(Abramov) -0.5519691E-01 Hb(Abramov) -0.1195389E-01 Ex_ueg -0.1520107E-01 Ec_ueg -0.2656121E-02 Delta_ex -0.1226403E-01 Delta_ec 0.6839228E-02 Delta_et -0.7480963E-01 Pxc 0.5723033E+01 Qxc -0.1793189E+01 3,-1 59 3 -1 2.642944 -1.276285 -0.749640 Rho 0.1551759E+00 |GRAD(Rho)| 0.3069801E-15 GRAD(Rho)x 0.1890578E-15 GRAD(Rho)y 0.2418313E-15 GRAD(Rho)z 0.3401684E-17 Laplacian 0.5948101E+00 (-1/4)Del**2(Rho)) -0.1487025E+00 Diamond 0.1270172E+01 Metallicity 0.5191289E+01 Ellipticity 0.6756638E-01 Gb(Abramov) 0.2277946E+00 Vb(Abramov) -0.3068867E+00 Hb(Abramov) -0.7909211E-01 Ex_ueg -0.6158628E-01 Ec_ueg -0.8775664E-02 Delta_ex -0.6455270E-01 Delta_ec 0.1521367E-01 Delta_et -0.2040655E+00 Pxc 0.7017849E+01 Qxc -0.4243072E+01 3,-1 60 3 -1 3.123983 -0.395679 0.673679 Rho 0.1488696E+00 |GRAD(Rho)| 0.7945833E-09 GRAD(Rho)x 0.1561285E-09 GRAD(Rho)y -0.3336043E-11 GRAD(Rho)z 0.7790863E-09 Laplacian 0.5603799E+00 (-1/4)Del**2(Rho)) -0.1400950E+00 Diamond 0.1164166E+01 Metallicity 0.5142100E+01 Ellipticity 0.1102299E+00 Gb(Abramov) 0.2134604E+00 Vb(Abramov) -0.2868258E+00 Hb(Abramov) -0.7336541E-01 Ex_ueg -0.5827197E-01 Ec_ueg -0.8371190E-02 Delta_ex -0.6045847E-01 Delta_ec 0.1494239E-01 Delta_et -0.2002939E+00 Pxc 0.6961013E+01 Qxc -0.4046104E+01 3,-1 61 3 -1 2.681090 -0.253736 1.979234 Rho 0.2898112E+00 |GRAD(Rho)| 0.9046931E-15 GRAD(Rho)x -0.6222092E-15 GRAD(Rho)y 0.1768977E-15 GRAD(Rho)z 0.6324812E-15 Laplacian -0.1363023E+01 (-1/4)Del**2(Rho)) 0.3407558E+00 Diamond 0.4466219E+01 Metallicity -0.6416555E+01 Ellipticity 0.2241462E-02 Gb(Abramov) 0.1372425E+00 Vb(Abramov) -0.6152408E+00 Hb(Abramov) -0.4779983E+00 Ex_ueg -0.1416463E+00 Ec_ueg -0.1795037E-01 Delta_ex 0.1295525E+00 Delta_ec 0.4933314E-01 Delta_et -0.1118196E+01 Pxc 0.7890995E+01 Qxc 0.2626075E+01 3,-1 62 3 -1 3.804067 -0.275742 -0.698036 Rho 0.2137109E+00 |GRAD(Rho)| 0.8669672E-12 GRAD(Rho)x -0.7918150E-12 GRAD(Rho)y -0.1045294E-12 GRAD(Rho)z 0.3372459E-12 Laplacian 0.8252176E+00 (-1/4)Del**2(Rho)) -0.2063044E+00 Diamond 0.2512932E+01 Metallicity 0.6379048E+01 Ellipticity 0.6939561E-02 Gb(Abramov) 0.3568739E+00 Vb(Abramov) -0.5074434E+00 Hb(Abramov) -0.1505695E+00 Ex_ueg -0.9436712E-01 Ec_ueg -0.1264079E-01 Delta_ex -0.9658889E-01 Delta_ec 0.1856881E-01 Delta_et -0.2546776E+00 Pxc 0.7465288E+01 Qxc -0.5201673E+01 3,-1 63 3 -1 -3.364913 -1.983619 1.161793 Rho 0.2271354E+00 |GRAD(Rho)| 0.9110440E-15 GRAD(Rho)x 0.5535936E-15 GRAD(Rho)y 0.6925341E-16 GRAD(Rho)z -0.7202355E-15 Laplacian 0.8073223E+00 (-1/4)Del**2(Rho)) -0.2018306E+00 Diamond 0.2689374E+01 Metallicity 0.7217291E+01 Ellipticity 0.8916762E-03 Gb(Abramov) 0.3773320E+00 Vb(Abramov) -0.5528335E+00 Hb(Abramov) -0.1755015E+00 Ex_ueg -0.1023524E+00 Ec_ueg -0.1355435E-01 Delta_ex -0.9625069E-01 Delta_ec 0.1830089E-01 Delta_et -0.2536492E+00 Pxc 0.7551258E+01 Qxc -0.5259345E+01 3,-1 64 3 -1 -3.397316 -1.903372 -0.325470 Rho 0.2246875E+00 |GRAD(Rho)| 0.3213980E-12 GRAD(Rho)x 0.1779624E-12 GRAD(Rho)y 0.8726532E-13 GRAD(Rho)z 0.2530037E-12 Laplacian 0.8479224E+00 (-1/4)Del**2(Rho)) -0.2119806E+00 Diamond 0.2750786E+01 Metallicity 0.6748728E+01 Ellipticity 0.1100689E-01 Gb(Abramov) 0.3797536E+00 Vb(Abramov) -0.5475267E+00 Hb(Abramov) -0.1677730E+00 Ex_ueg -0.1008843E+00 Ec_ueg -0.1338703E-01 Delta_ex -0.1005913E+00 Delta_ec 0.1889448E-01 Delta_et -0.2601700E+00 Pxc 0.7535974E+01 Qxc -0.5323847E+01 3,-1 65 3 -1 0.198876 3.071534 -0.763579 Rho 0.1782785E+00 |GRAD(Rho)| 0.1975652E-15 GRAD(Rho)x 0.9465085E-16 GRAD(Rho)y 0.1590999E-15 GRAD(Rho)z -0.6899592E-16 Laplacian 0.6705765E+00 (-1/4)Del**2(Rho)) -0.1676441E+00 Diamond 0.1676264E+01 Metallicity 0.5803141E+01 Ellipticity 0.5168298E-01 Gb(Abramov) 0.2739065E+00 Vb(Abramov) -0.3801689E+00 Hb(Abramov) -0.1062624E+00 Ex_ueg -0.7410549E-01 Ec_ueg -0.1027770E-01 Delta_ex -0.7520549E-01 Delta_ec 0.1633855E-01 Delta_et -0.2223577E+00 Pxc 0.7210317E+01 Qxc -0.4602947E+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 31 48 37 41 44 49 50 57 51 65 56 43 27 39 32 28 63 64 30 35 29 34 60 61 55 59 62 45 47 40 52 58 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 18 23 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 26 18 21 24 18 23 25 21 26 1.800030 1.802525 2.049142 1.805224 2.168165 2.057146 1.896598 1.967580 1.754601 1.856962 1.757288 2.511043 2.365294 1.695847 1.864907 1.879226 1.766150 1.768125 1.803466 2.094542 2.014463 2.185320 1.930634 1.025943 2.324518 1.910934 1.787284 1.765805 1.688279 1.764803 2.472287 1.647693 1.800078 1.802566 2.049316 1.805244 2.169873 2.057619 1.896700 1.967815 1.754643 1.857217 1.757313 2.512522 2.367624 1.695941 1.865092 1.879383 1.766179 1.768132 1.803485 2.095139 2.014692 2.187431 1.931218 1.026087 2.326082 1.911155 1.787296 1.765893 1.688329 1.764927 2.473860 1.651517 23 23 24 22 26 27 26 24 24 22 25 29 27 22 23 25 22 22 23 25 24 25 23 18 27 23 23 24 24 24 27 25 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 O Ta O W O O O W O Ta O Ta O O As O O O O O O O O O O H -0.9632 2.0655 -1.0436 2.3513 -0.9719 -0.9418 -0.8505 2.2793 -0.9629 2.0581 -0.8677 2.2478 -1.0155 -0.9715 1.8996 -1.0101 -1.0229 -1.0661 -0.8761 -0.8622 -1.0433 -0.8438 -0.9350 -0.9223 -1.0271 0.2961 1.9398 2.1333 1.9244 2.1130 1.9383 1.9496 1.9603 2.1294 1.9381 2.1363 1.8778 2.1130 1.9261 1.9375 0.9288 1.9369 1.9247 1.9136 1.9543 1.9500 1.9296 1.9564 1.9487 1.9444 1.9232 0.5391 4.9971 6.1243 5.0925 6.1325 5.0075 4.9598 4.8568 6.1512 4.9990 6.1290 4.9598 6.0709 5.0610 5.0085 1.6102 5.0407 5.0693 5.1222 4.8902 4.8811 5.0848 4.8545 4.9548 4.9503 5.0751 0.1648 0.0264 2.6462 0.0267 3.3762 0.0260 0.0324 0.0333 3.4124 0.0257 2.6460 0.0302 2.5362 0.0285 0.0255 10.5614 0.0325 0.0289 0.0303 0.0316 0.0311 0.0289 0.0329 0.0315 0.0276 0.0288 0.0000 0.0000 14.0307 0.0000 14.0270 0.0000 0.0000 0.0000 14.0276 0.0000 14.0306 0.0000 14.0322 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 O Ta O W O O O W O Ta O Ta O O As O O O O O O O O O O H -1.041243 2.262665 -1.023036 2.410333 -1.052990 -1.071296 -0.895699 2.415353 -1.047336 2.262175 -0.696808 2.316652 -1.031298 -1.056973 2.258925 -0.999827 -1.036698 -1.120122 -0.921873 -0.930003 -1.048472 -0.897563 -0.972139 -0.998847 -1.106961 0.023083 -0.960958 1.826004 -0.767721 1.924596 -0.978379 -0.930567 -0.789437 1.924792 -0.969597 1.833344 -0.826241 1.857643 -0.797896 -0.977680 1.715788 -0.823386 -0.792543 -0.790175 -0.820421 -0.837542 -0.881460 -0.799125 -0.895182 -0.908420 -0.839280 0.303841 -0.951420 1.979124 -0.855500 2.031425 -0.987651 -0.950209 -0.799284 2.023546 -0.973689 1.952498 -0.803338 1.971336 -0.902461 -0.983300 1.722068 -0.861620 -0.903634 -0.909207 -0.789419 -0.836750 -0.941576 -0.800293 -0.843565 -0.923817 -0.949060 0.285797 7.10459851 5.29077187 5.37428298 10.36100885 -43.40442355 1.69585415 0.40371450 -41.09635046 -2.96420883 84.50077400 -166.9040 207.9507 -24.4278 -209.4938 -34.9562 -227.8311 Jun19-2024 13:00:32 Nodes: 1 Procs: 1 Jun19-2024 13:00:35 Nodes: 1 Procs: 1 0 Jun19-2024 13:00:42 Nodes: 1 Procs: 1 Jun19-2024 13:00:44 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:00:49 Nodes: 1 Procs: 1 Jun19-2024 13:00:51 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:00:54 Nodes: 1 Procs: 1 Jun19-2024 13:00:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:00:59 Nodes: 1 Procs: 1 Jun19-2024 13:01:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:01:03 Nodes: 1 Procs: 5 *** (NO TITLE) *** -5 -7.41016690 -7.78495587 -8.08271260 -8.19857948 -8.25362202 -8.28493750 -8.29505087 -8.30912393 -8.31232823 -8.31817910 -8.32156959 -8.32531085 -8.32892008 -8.33293206 -8.33538783 -8.33698196 -8.33850307 -8.33939273 -8.34081740 -8.34239828 -8.34418557 -8.34491410 -8.34639504 -8.34691957 -8.34874747 -8.35025309 -8.35190960 -8.35359188 -8.35628206 -8.35764799 -8.36035461 -8.36194983 -8.36286396 -8.36365267 -8.36440494 -8.36480468 -8.36501069 -8.36538119 -8.36583683 -8.36628609 -8.36669978 -8.36712985 -8.36777736 -8.36827397 -8.36860998 -8.36934122 -8.36965095 -8.36968324 -8.37019132 -8.37048017 -8.37064293 -8.37087260 -8.37113248 -8.37134142 -8.37145064 -8.37151074 -8.37154342 -8.37156401 -8.37159193 -8.37161395 -8.37168446 -8.37172324 -8.37174363 -8.37177829 -8.37176752 -8.37180195 -8.37183718 -8.37198927 -8.37189473 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