ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:38:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.05 2.38 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 17:38:06 Nodes: 1 Procs: 1 Jun19-2024 17:38:09 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:38:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.05 2.15 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 17:38:06 Nodes: 1 Procs: 1 Jun19-2024 17:38:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:38:12 Nodes: 1 Procs: 1 Jun19-2024 17:38:14 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:38:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.66 0.09 3.82 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 17:38:06 Nodes: 1 Procs: 1 Jun19-2024 17:38:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:38:12 Nodes: 1 Procs: 1 Jun19-2024 17:38:14 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:38:17 Nodes: 1 Procs: 1 Jun19-2024 17:38:20 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:38:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.09 3.47 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 17:38:06 Nodes: 1 Procs: 1 Jun19-2024 17:38:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:38:12 Nodes: 1 Procs: 1 Jun19-2024 17:38:14 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:38:17 Nodes: 1 Procs: 1 Jun19-2024 17:38:20 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:38:24 Nodes: 1 Procs: 1 Jun19-2024 17:38:27 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:38:31 Hydrogen (TZP) c5-30 c5-30 c5-30 c5-30 c5-30 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.04 1.57 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 17:38:06 Nodes: 1 Procs: 1 Jun19-2024 17:38:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:38:12 Nodes: 1 Procs: 1 Jun19-2024 17:38:14 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:38:17 Nodes: 1 Procs: 1 Jun19-2024 17:38:20 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:38:24 Nodes: 1 Procs: 1 Jun19-2024 17:38:27 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:38:31 Nodes: 1 Procs: 1 Jun19-2024 17:38:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:38:36 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1518.3799999999987 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0.7396217E+01 Ellipticity 0.5209225E-02 Gb(Abramov) 0.4024944E+00 Vb(Abramov) -0.5930794E+00 Hb(Abramov) -0.1905849E+00 Ex_ueg -0.1085269E+00 Ec_ueg -0.1425517E-01 Delta_ex -0.1022507E+00 Delta_ec 0.1903095E-01 Delta_et -0.2645697E+00 Pxc 0.7613156E+01 Qxc -0.5372860E+01 3,-1 33 3 -1 -2.436113 0.124573 -1.095406 Rho 0.5176773E-01 |GRAD(Rho)| 0.4326735E-14 GRAD(Rho)x 0.9199087E-15 GRAD(Rho)y -0.4043028E-14 GRAD(Rho)z -0.1236256E-14 Laplacian 0.2004300E+00 (-1/4)Del**2(Rho)) -0.5010749E-01 Diamond 0.1043019E+00 Metallicity 0.2472193E+01 Ellipticity 0.2652404E-01 Gb(Abramov) 0.5405089E-01 Vb(Abramov) -0.5799430E-01 Hb(Abramov) -0.3943401E-02 Ex_ueg -0.1424942E-01 Ec_ueg -0.2512818E-02 Delta_ex -0.1655186E-01 Delta_ec 0.5807675E-02 Delta_et -0.6174605E-01 Pxc 0.5670694E+01 Qxc -0.2849997E+01 3,-1 34 3 -1 -2.265863 1.228505 -1.961278 Rho 0.1730473E+00 |GRAD(Rho)| 0.5515821E-12 GRAD(Rho)x 0.3637304E-12 GRAD(Rho)y -0.2250581E-12 GRAD(Rho)z -0.3482698E-12 Laplacian 0.6719655E+00 (-1/4)Del**2(Rho)) -0.1679914E+00 Diamond 0.1611273E+01 Metallicity 0.5510713E+01 Ellipticity 0.2289178E-01 Gb(Abramov) 0.2662863E+00 Vb(Abramov) -0.3645812E+00 Hb(Abramov) -0.9829490E-01 Ex_ueg -0.7122049E-01 Ec_ueg -0.9934855E-02 Delta_ex -0.7472286E-01 Delta_ec 0.1636114E-01 Delta_et -0.2215388E+00 Pxc 0.7168750E+01 Qxc -0.4567094E+01 3,-1 35 3 +1 -1.346808 1.651665 -0.408918 Rho 0.1463010E-01 |GRAD(Rho)| 0.1468310E-16 GRAD(Rho)x 0.5975182E-17 GRAD(Rho)y -0.3760826E-17 GRAD(Rho)z 0.1287427E-16 Laplacian 0.5296052E-01 (-1/4)Del**2(Rho)) -0.1324013E-01 Diamond 0.2944097E-02 Metallicity 0.1138692E+01 Ellipticity -0.1966099E+01 Gb(Abramov) 0.1133949E-01 Vb(Abramov) -0.9438855E-02 Hb(Abramov) 0.1900638E-02 Ex_ueg -0.2642701E-02 Ec_ueg -0.5823052E-03 Delta_ex -0.2779110E-02 Delta_ec 0.7500531E-03 Delta_et -0.5858140E-02 Pxc 0.4538344E+01 Qxc -0.3705218E+01 3,+1 36 3 -1 -2.299189 -1.875734 -1.526508 Rho 0.1338846E+00 |GRAD(Rho)| 0.1552090E-12 GRAD(Rho)x 0.5029301E-13 GRAD(Rho)y -0.9844034E-13 GRAD(Rho)z 0.1089493E-12 Laplacian 0.5133849E+00 (-1/4)Del**2(Rho)) -0.1283462E+00 Diamond 0.9164963E+00 Metallicity 0.4703137E+01 Ellipticity 0.4695752E-01 Gb(Abramov) 0.1861691E+00 Vb(Abramov) -0.2439920E+00 Hb(Abramov) -0.5782291E-01 Ex_ueg -0.5058547E-01 Ec_ueg -0.7420019E-02 Delta_ex -0.5372817E-01 Delta_ec 0.1357684E-01 Delta_et -0.1780667E+00 Pxc 0.6817431E+01 Qxc -0.3957339E+01 3,-1 37 3 +1 -2.335746 -0.672750 -1.225259 Rho 0.3381156E-01 |GRAD(Rho)| 0.3742265E-15 GRAD(Rho)x 0.3740304E-15 GRAD(Rho)y 0.1209812E-16 GRAD(Rho)z -0.5996394E-18 Laplacian 0.1400021E+00 (-1/4)Del**2(Rho)) -0.3500052E-01 Diamond 0.2799161E-01 Metallicity 0.1740152E+01 Ellipticity -0.6048606E+01 Gb(Abramov) 0.3348472E-01 Vb(Abramov) -0.3196892E-01 Hb(Abramov) 0.1515800E-02 Ex_ueg -0.8074928E-02 Ec_ueg -0.1541836E-02 Delta_ex -0.9462684E-02 Delta_ec 0.2405822E-02 Delta_et -0.2281907E-01 Pxc 0.5237216E+01 Qxc -0.3933243E+01 3,+1 38 3 -1 -1.096627 -2.418091 -0.217761 Rho 0.1757452E+00 |GRAD(Rho)| 0.1075547E-15 GRAD(Rho)x 0.9530137E-16 GRAD(Rho)y 0.3952764E-16 GRAD(Rho)z 0.3038477E-16 Laplacian 0.7083189E+00 (-1/4)Del**2(Rho)) -0.1770797E+00 Diamond 0.1728707E+01 Metallicity 0.5364427E+01 Ellipticity 0.1070616E-01 Gb(Abramov) 0.2763750E+00 Vb(Abramov) -0.3756704E+00 Hb(Abramov) -0.9929532E-01 Ex_ueg -0.7270478E-01 Ec_ueg -0.1011147E-01 Delta_ex -0.7905890E-01 Delta_ec 0.1715392E-01 Delta_et -0.2326027E+00 Pxc 0.7190326E+01 Qxc -0.4608794E+01 3,-1 39 3 -1 -1.943018 -1.327234 -0.418831 Rho 0.6256491E-01 |GRAD(Rho)| 0.1429155E-10 GRAD(Rho)x 0.5689147E-11 GRAD(Rho)y 0.1197439E-10 GRAD(Rho)z 0.5338160E-11 Laplacian 0.2468260E+00 (-1/4)Del**2(Rho)) -0.6170650E-01 Diamond 0.1671044E+00 Metallicity 0.2752794E+01 Ellipticity 0.2479593E-01 Gb(Abramov) 0.6944854E-01 Vb(Abramov) -0.7719059E-01 Hb(Abramov) -0.7742047E-02 Ex_ueg -0.1834395E-01 Ec_ueg -0.3120361E-02 Delta_ex -0.2142337E-01 Delta_ec 0.7193335E-02 Delta_et -0.8026239E-01 Pxc 0.5878790E+01 Qxc -0.2978224E+01 3,-1 40 3 -1 -1.770308 -3.231643 -1.288886 Rho 0.2299612E+00 |GRAD(Rho)| 0.1587973E-15 GRAD(Rho)x -0.9893345E-18 GRAD(Rho)y -0.4521123E-16 GRAD(Rho)z -0.1522220E-15 Laplacian 0.8652865E+00 (-1/4)Del**2(Rho)) -0.2163216E+00 Diamond 0.2881983E+01 Metallicity 0.6874023E+01 Ellipticity 0.1875218E-01 Gb(Abramov) 0.3920477E+00 Vb(Abramov) -0.5677738E+00 Hb(Abramov) -0.1757261E+00 Ex_ueg -0.1040538E+00 Ec_ueg -0.1374792E-01 Delta_ex -0.1032465E+00 Delta_ec 0.1910556E-01 Delta_et -0.2631489E+00 Pxc 0.7568692E+01 Qxc -0.5403999E+01 3,-1 41 3 -1 -1.606363 2.106934 -0.452504 Rho 0.1660034E-01 |GRAD(Rho)| 0.1321723E-14 GRAD(Rho)x -0.6289266E-15 GRAD(Rho)y -0.8349454E-15 GRAD(Rho)z -0.8088687E-15 Laplacian 0.5904030E-01 (-1/4)Del**2(Rho)) -0.1476007E-01 Diamond 0.8095707E-02 Metallicity 0.1260839E+01 Ellipticity 0.4140623E+00 Gb(Abramov) 0.1294173E-01 Vb(Abramov) -0.1112339E-01 Hb(Abramov) 0.1818344E-02 Ex_ueg -0.3127576E-02 Ec_ueg -0.6758948E-03 Delta_ex -0.3989638E-02 Delta_ec 0.2239063E-02 Delta_et -0.1725586E-01 Pxc 0.4627312E+01 Qxc -0.1781833E+01 3,-1 42 3 -1 -1.284945 0.142410 0.213056 Rho 0.1705642E+00 |GRAD(Rho)| 0.8377916E-13 GRAD(Rho)x -0.7875645E-15 GRAD(Rho)y -0.7644406E-13 GRAD(Rho)z -0.3427293E-13 Laplacian 0.4135918E+00 (-1/4)Del**2(Rho)) -0.1033980E+00 Diamond 0.9977395E+00 Metallicity 0.8740191E+01 Ellipticity 0.2057811E-01 Gb(Abramov) 0.2195516E+00 Vb(Abramov) -0.3357053E+00 Hb(Abramov) -0.1161537E+00 Ex_ueg -0.6986111E-01 Ec_ueg -0.9772665E-02 Delta_ex -0.4601908E-01 Delta_ec 0.1045385E-01 Delta_et -0.1422825E+00 Pxc 0.7148624E+01 Qxc -0.4402117E+01 3,-1 43 3 +1 -1.223060 1.082895 -0.719740 Rho 0.1720715E-01 |GRAD(Rho)| 0.3207946E-16 GRAD(Rho)x 0.2310282E-18 GRAD(Rho)y -0.2267655E-16 GRAD(Rho)z 0.2268947E-16 Laplacian 0.6000182E-01 (-1/4)Del**2(Rho)) -0.1500046E-01 Diamond 0.4342117E-02 Metallicity 0.1317136E+01 Ellipticity -0.3605297E+01 Gb(Abramov) 0.1329324E-01 Vb(Abramov) -0.1158603E-01 Hb(Abramov) 0.1707213E-02 Ex_ueg -0.3280931E-02 Ec_ueg -0.7049875E-03 Delta_ex -0.3318376E-02 Delta_ec 0.9050128E-03 Delta_et -0.7324718E-02 Pxc 0.4653886E+01 Qxc -0.3666662E+01 3,+1 44 3 -1 -0.932828 1.287287 0.796977 Rho 0.1548340E+00 |GRAD(Rho)| 0.2275217E-15 GRAD(Rho)x -0.2125036E-15 GRAD(Rho)y 0.5204170E-16 GRAD(Rho)z 0.6245005E-16 Laplacian 0.3388845E+00 (-1/4)Del**2(Rho)) -0.8472112E-01 Diamond 0.7538146E+00 Metallicity 0.9078321E+01 Ellipticity 0.7157109E-01 Gb(Abramov) 0.1846683E+00 Vb(Abramov) -0.2846156E+00 Hb(Abramov) -0.9994722E-01 Ex_ueg -0.6140546E-01 Ec_ueg -0.8753677E-02 Delta_ex -0.3706422E-01 Delta_ec 0.9219219E-02 Delta_et -0.1249212E+00 Pxc 0.7014819E+01 Qxc -0.4020321E+01 3,-1 45 3 -1 -0.754831 2.007060 -2.121732 Rho 0.8909475E-01 |GRAD(Rho)| 0.9186657E-13 GRAD(Rho)x 0.8761479E-13 GRAD(Rho)y 0.4540852E-14 GRAD(Rho)z -0.2724876E-13 Laplacian 0.3933484E+00 (-1/4)Del**2(Rho)) -0.9833710E-01 Diamond 0.4418715E+00 Metallicity 0.3113551E+01 Ellipticity 0.1515739E-01 Gb(Abramov) 0.1165877E+00 Vb(Abramov) -0.1348382E+00 Hb(Abramov) -0.1825056E-01 Ex_ueg -0.2938921E-01 Ec_ueg -0.4669330E-02 Delta_ex -0.3764958E-01 Delta_ec 0.1182828E-01 Delta_et -0.1440673E+00 Pxc 0.6294095E+01 Qxc -0.3183014E+01 3,-1 46 3 +1 -0.543187 -0.992379 0.485777 Rho 0.1560644E-01 |GRAD(Rho)| 0.1570990E-13 GRAD(Rho)x 0.7826169E-15 GRAD(Rho)y -0.1568307E-13 GRAD(Rho)z -0.4792755E-15 Laplacian 0.5571656E-01 (-1/4)Del**2(Rho)) -0.1392914E-01 Diamond 0.3692960E-02 Metallicity 0.1205412E+01 Ellipticity -0.2719399E+01 Gb(Abramov) 0.1208449E-01 Vb(Abramov) -0.1023983E-01 Hb(Abramov) 0.1844656E-02 Ex_ueg -0.2880427E-02 Ec_ueg -0.6285136E-03 Delta_ex -0.3036954E-02 Delta_ec 0.9010937E-03 Delta_et -0.7084453E-02 Pxc 0.4582920E+01 Qxc -0.3370298E+01 3,+1 47 3 -1 -0.317980 0.163214 1.193412 Rho 0.1888320E+00 |GRAD(Rho)| 0.1008573E-14 GRAD(Rho)x 0.2029626E-15 GRAD(Rho)y 0.6314393E-15 GRAD(Rho)z -0.7598089E-15 Laplacian 0.4871242E+00 (-1/4)Del**2(Rho)) -0.1217810E+00 Diamond 0.1321359E+01 Metallicity 0.8792241E+01 Ellipticity 0.1322862E-01 Gb(Abramov) 0.2596421E+00 Vb(Abramov) -0.3975031E+00 Hb(Abramov) -0.1378610E+00 Ex_ueg -0.8001154E-01 Ec_ueg -0.1097415E-01 Delta_ex -0.5555073E-01 Delta_ec 0.1190663E-01 Delta_et -0.1636878E+00 Pxc 0.7290909E+01 Qxc -0.4665529E+01 3,-1 48 3 -1 -0.056089 0.683903 -0.059123 Rho 0.1810212E+00 |GRAD(Rho)| 0.4817008E-14 GRAD(Rho)x 0.4100886E-14 GRAD(Rho)y 0.9913945E-15 GRAD(Rho)z -0.2324529E-14 Laplacian 0.4583218E+00 (-1/4)Del**2(Rho)) -0.1145804E+00 Diamond 0.1176518E+01 Metallicity 0.8709472E+01 Ellipticity 0.2262554E-01 Gb(Abramov) 0.2427095E+00 Vb(Abramov) -0.3708386E+00 Hb(Abramov) -0.1281291E+00 Ex_ueg -0.7562947E-01 Ec_ueg -0.1045809E-01 Delta_ex -0.5167341E-01 Delta_ec 0.1125564E-01 Delta_et -0.1538317E+00 Pxc 0.7231672E+01 Qxc -0.4590888E+01 3,-1 49 3 -1 0.113679 -2.838017 2.649270 Rho 0.2090227E+00 |GRAD(Rho)| 0.9618939E-15 GRAD(Rho)x 0.5545694E-15 GRAD(Rho)y 0.3187554E-15 GRAD(Rho)z -0.7183924E-15 Laplacian 0.7591216E+00 (-1/4)Del**2(Rho)) -0.1897804E+00 Diamond 0.2293163E+01 Metallicity 0.6682786E+01 Ellipticity 0.1230317E-01 Gb(Abramov) 0.3378972E+00 Vb(Abramov) -0.4860141E+00 Hb(Abramov) -0.1481168E+00 Ex_ueg -0.9161706E-01 Ec_ueg -0.1232409E-01 Delta_ex -0.8861664E-01 Delta_ec 0.1767282E-01 Delta_et -0.2438779E+00 Pxc 0.7433984E+01 Qxc -0.5014289E+01 3,-1 50 3 +1 0.940429 0.965559 1.028109 Rho 0.1025140E-01 |GRAD(Rho)| 0.2416345E-13 GRAD(Rho)x 0.1961249E-13 GRAD(Rho)y 0.3143328E-14 GRAD(Rho)z 0.1376017E-13 Laplacian 0.3653244E-01 (-1/4)Del**2(Rho)) -0.9133111E-02 Diamond 0.1360868E-02 Metallicity 0.9125137E+00 Ellipticity -0.1895750E+01 Gb(Abramov) 0.7477755E-02 Vb(Abramov) -0.5822400E-02 Hb(Abramov) 0.1655355E-02 Ex_ueg -0.1644734E-02 Ec_ueg -0.3794612E-03 Delta_ex -0.1787654E-02 Delta_ec 0.5894357E-03 Delta_et -0.4156239E-02 Pxc 0.4334393E+01 Qxc -0.3032824E+01 3,+1 51 3 -1 0.134193 -2.402530 1.070632 Rho 0.9690991E-01 |GRAD(Rho)| 0.1201266E-14 GRAD(Rho)x 0.6386019E-15 GRAD(Rho)y -0.8955510E-16 GRAD(Rho)z 0.1013512E-14 Laplacian 0.4384868E+00 (-1/4)Del**2(Rho)) -0.1096217E+00 Diamond 0.5492854E+00 Metallicity 0.3213194E+01 Ellipticity 0.1354133E-01 Gb(Abramov) 0.1317871E+00 Vb(Abramov) -0.1539525E+00 Hb(Abramov) -0.2216540E-01 Ex_ueg -0.3287578E-01 Ec_ueg -0.5138249E-02 Delta_ex -0.4285279E-01 Delta_ec 0.1308229E-01 Delta_et -0.1623817E+00 Pxc 0.6398245E+01 Qxc -0.3275633E+01 3,-1 52 3 -1 0.100266 3.115827 -2.725320 Rho 0.2024880E+00 |GRAD(Rho)| 0.4510776E-15 GRAD(Rho)x 0.1358912E-15 GRAD(Rho)y -0.4295609E-15 GRAD(Rho)z -0.2195509E-16 Laplacian 0.7590747E+00 (-1/4)Del**2(Rho)) -0.1897687E+00 Diamond 0.2193780E+01 Metallicity 0.6338610E+01 Ellipticity 0.2031264E-01 Gb(Abramov) 0.3269907E+00 Vb(Abramov) -0.4642128E+00 Hb(Abramov) -0.1372221E+00 Ex_ueg -0.8781810E-01 Ec_ueg -0.1188468E-01 Delta_ex -0.8780473E-01 Delta_ec 0.1766811E-01 Delta_et -0.2426605E+00 Pxc 0.7389182E+01 Qxc -0.4969672E+01 3,-1 53 3 -1 0.323799 -1.289388 1.919779 Rho 0.5438215E-01 |GRAD(Rho)| 0.5495927E-16 GRAD(Rho)x 0.2783731E-16 GRAD(Rho)y -0.3712545E-16 GRAD(Rho)z 0.2945007E-16 Laplacian 0.2350387E+00 (-1/4)Del**2(Rho)) -0.5875969E-01 Diamond 0.1410428E+00 Metallicity 0.2288588E+01 Ellipticity 0.5691456E-01 Gb(Abramov) 0.6158591E-01 Vb(Abramov) -0.6441213E-01 Hb(Abramov) -0.2826223E-02 Ex_ueg -0.1521692E-01 Ec_ueg -0.2658497E-02 Delta_ex -0.2004972E-01 Delta_ec 0.7513341E-02 Delta_et -0.8115690E-01 Pxc 0.5723882E+01 Qxc -0.2668549E+01 3,-1 54 3 +1 1.164450 -0.275870 2.525501 Rho 0.2252299E-01 |GRAD(Rho)| 0.6627232E-17 GRAD(Rho)x -0.1237939E-17 GRAD(Rho)y -0.2231985E-17 GRAD(Rho)z 0.6116041E-17 Laplacian 0.8623608E-01 (-1/4)Del**2(Rho)) -0.2155902E-01 Diamond 0.8177349E-02 Metallicity 0.1435382E+01 Ellipticity -0.2042343E+01 Gb(Abramov) 0.1953025E-01 Vb(Abramov) -0.1750148E-01 Hb(Abramov) 0.2028768E-02 Ex_ueg -0.4697712E-02 Ec_ueg -0.9648277E-03 Delta_ex -0.5017689E-02 Delta_ec 0.1108377E-02 Delta_et -0.9642415E-02 Pxc 0.4868965E+01 Qxc -0.4527058E+01 3,+1 55 3 -1 1.079045 0.165776 2.480993 Rho 0.2498507E-01 |GRAD(Rho)| 0.6422364E-15 GRAD(Rho)x 0.5432475E-15 GRAD(Rho)y 0.1133822E-15 GRAD(Rho)z 0.3232556E-15 Laplacian 0.1012801E+00 (-1/4)Del**2(Rho)) -0.2532004E-01 Diamond 0.2065001E-01 Metallicity 0.1452858E+01 Ellipticity 0.2545484E+00 Gb(Abramov) 0.2301109E-01 Vb(Abramov) -0.2070215E-01 Hb(Abramov) 0.2308942E-02 Ex_ueg -0.5394600E-02 Ec_ueg -0.1087963E-02 Delta_ex -0.7103976E-02 Delta_ec 0.3157518E-02 Delta_et -0.2753361E-01 Pxc 0.4958442E+01 Qxc -0.2249861E+01 3,-1 56 3 -1 1.722376 1.205129 -0.468675 Rho 0.2913574E-01 |GRAD(Rho)| 0.2861862E-16 GRAD(Rho)x 0.1829337E-16 GRAD(Rho)y 0.2008035E-16 GRAD(Rho)z 0.9008751E-17 Laplacian 0.1212327E+00 (-1/4)Del**2(Rho)) -0.3030818E-01 Diamond 0.3130952E-01 Metallicity 0.1568086E+01 Ellipticity 0.1684518E+00 Gb(Abramov) 0.2812643E-01 Vb(Abramov) -0.2594467E-01 Hb(Abramov) 0.2181753E-02 Ex_ueg -0.6621449E-02 Ec_ueg -0.1299114E-02 Delta_ex -0.8895132E-02 Delta_ec 0.3911998E-02 Delta_et -0.3562013E-01 Pxc 0.5096896E+01 Qxc -0.2273808E+01 3,-1 57 3 -1 1.303130 -3.138544 1.705117 Rho 0.2030737E+00 |GRAD(Rho)| 0.8107752E-14 GRAD(Rho)x 0.4623363E-14 GRAD(Rho)y -0.6419344E-14 GRAD(Rho)z 0.1775435E-14 Laplacian 0.7638758E+00 (-1/4)Del**2(Rho)) -0.1909690E+00 Diamond 0.2214436E+01 Metallicity 0.6329169E+01 Ellipticity 0.1926877E-01 Gb(Abramov) 0.3287584E+00 Vb(Abramov) -0.4665479E+00 Hb(Abramov) -0.1377895E+00 Ex_ueg -0.8815699E-01 Ec_ueg -0.1192398E-01 Delta_ex -0.8841944E-01 Delta_ec 0.1775506E-01 Delta_et -0.2438713E+00 Pxc 0.7393255E+01 Qxc -0.4979957E+01 3,-1 58 3 +1 1.649628 1.494984 -0.888580 Rho 0.2475459E-01 |GRAD(Rho)| 0.1091330E-14 GRAD(Rho)x 0.9170107E-15 GRAD(Rho)y 0.5271524E-15 GRAD(Rho)z -0.2687057E-15 Laplacian 0.9580373E-01 (-1/4)Del**2(Rho)) -0.2395093E-01 Diamond 0.9873674E-02 Metallicity 0.1512366E+01 Ellipticity -0.1960688E+01 Gb(Abramov) 0.2200438E-01 Vb(Abramov) -0.2005783E-01 Hb(Abramov) 0.1946549E-02 Ex_ueg -0.5328348E-02 Ec_ueg -0.1076366E-02 Delta_ex -0.5669079E-02 Delta_ec 0.1137014E-02 Delta_et -0.1012916E-01 Pxc 0.4950313E+01 Qxc -0.4985937E+01 3,+1 59 3 -1 1.384671 -1.859624 2.552773 Rho 0.1297109E+00 |GRAD(Rho)| 0.1656080E-11 GRAD(Rho)x 0.1075926E-11 GRAD(Rho)y 0.9088011E-12 GRAD(Rho)z 0.8712422E-12 Laplacian 0.5278577E+00 (-1/4)Del**2(Rho)) -0.1319644E+00 Diamond 0.9199420E+00 Metallicity 0.4339008E+01 Ellipticity 0.3152930E-01 Gb(Abramov) 0.1834087E+00 Vb(Abramov) -0.2348531E+00 Hb(Abramov) -0.5144431E-01 Ex_ueg -0.4849389E-01 Ec_ueg -0.7157666E-02 Delta_ex -0.5497778E-01 Delta_ec 0.1434148E-01 Delta_et -0.1876321E+00 Pxc 0.6775099E+01 Qxc -0.3833480E+01 3,-1 60 3 -1 1.630954 0.970274 3.815762 Rho 0.2009559E+00 |GRAD(Rho)| 0.8796105E-12 GRAD(Rho)x 0.5127124E-12 GRAD(Rho)y -0.3592651E-12 GRAD(Rho)z -0.6178748E-12 Laplacian 0.7397575E+00 (-1/4)Del**2(Rho)) -0.1849394E+00 Diamond 0.2122772E+01 Metallicity 0.6422318E+01 Ellipticity 0.1048356E-01 Gb(Abramov) 0.3212495E+00 Vb(Abramov) -0.4575596E+00 Hb(Abramov) -0.1363101E+00 Ex_ueg -0.8693330E-01 Ec_ueg -0.1178201E-01 Delta_ex -0.8543288E-01 Delta_ec 0.1730563E-01 Delta_et -0.2377192E+00 Pxc 0.7378476E+01 Qxc -0.4936711E+01 3,-1 61 3 -1 2.215948 1.153459 2.276495 Rho 0.1326937E+00 |GRAD(Rho)| 0.3665526E-15 GRAD(Rho)x -0.6912911E-16 GRAD(Rho)y 0.1756679E-15 GRAD(Rho)z -0.3142018E-15 Laplacian 0.5608259E+00 (-1/4)Del**2(Rho)) -0.1402065E+00 Diamond 0.9930666E+00 Metallicity 0.4241657E+01 Ellipticity 0.1184583E-01 Gb(Abramov) 0.1925890E+00 Vb(Abramov) -0.2449714E+00 Hb(Abramov) -0.5238247E-01 Ex_ueg -0.4998643E-01 Ec_ueg -0.7345045E-02 Delta_ex -0.5859688E-01 Delta_ec 0.1491694E-01 Delta_et -0.1954628E+00 Pxc 0.6805462E+01 Qxc -0.3928209E+01 3,-1 62 3 -1 3.110490 0.659096 3.488357 Rho 0.2004750E+00 |GRAD(Rho)| 0.2594923E-10 GRAD(Rho)x 0.2411705E-10 GRAD(Rho)y 0.2296543E-11 GRAD(Rho)z 0.9298199E-11 Laplacian 0.7495454E+00 (-1/4)Del**2(Rho)) -0.1873863E+00 Diamond 0.2142805E+01 Metallicity 0.6313191E+01 Ellipticity 0.1359201E-01 Gb(Abramov) 0.3220919E+00 Vb(Abramov) -0.4567974E+00 Hb(Abramov) -0.1347055E+00 Ex_ueg -0.8665601E-01 Ec_ueg -0.1174981E-01 Delta_ex -0.8649766E-01 Delta_ec 0.1752355E-01 Delta_et -0.2405879E+00 Pxc 0.7375099E+01 Qxc -0.4936081E+01 3,-1 63 3 -1 3.295025 0.690812 -0.471777 Rho 0.2041030E+00 |GRAD(Rho)| 0.3180176E-15 GRAD(Rho)x 0.1943432E-16 GRAD(Rho)y 0.3059619E-15 GRAD(Rho)z 0.8452711E-16 Laplacian 0.7500197E+00 (-1/4)Del**2(Rho)) -0.1875049E+00 Diamond 0.2198509E+01 Metallicity 0.6500642E+01 Ellipticity 0.8736951E-02 Gb(Abramov) 0.3281537E+00 Vb(Abramov) -0.4688024E+00 Hb(Abramov) -0.1406488E+00 Ex_ueg -0.8875326E-01 Ec_ueg -0.1199306E-01 Delta_ex -0.8700061E-01 Delta_ec 0.1753829E-01 Delta_et -0.2414487E+00 Pxc 0.7400384E+01 Qxc -0.4960610E+01 3,-1 64 3 -1 2.581782 1.631402 0.677301 Rho 0.1297202E+00 |GRAD(Rho)| 0.1626571E-16 GRAD(Rho)x 0.1517883E-16 GRAD(Rho)y 0.2048973E-17 GRAD(Rho)z -0.5475221E-17 Laplacian 0.5488834E+00 (-1/4)Del**2(Rho)) -0.1372208E+00 Diamond 0.9470734E+00 Metallicity 0.4173294E+01 Ellipticity 0.8761614E-02 Gb(Abramov) 0.1869244E+00 Vb(Abramov) -0.2366279E+00 Hb(Abramov) -0.4970354E-01 Ex_ueg -0.4849852E-01 Ec_ueg -0.7158247E-02 Delta_ex -0.5705265E-01 Delta_ec 0.1470539E-01 Delta_et -0.1920233E+00 Pxc 0.6775194E+01 Qxc -0.3879710E+01 3,-1 65 3 -1 2.532949 2.016197 -1.128636 Rho 0.1286243E+00 |GRAD(Rho)| 0.3048842E-15 GRAD(Rho)x 0.9936713E-16 GRAD(Rho)y 0.1786901E-15 GRAD(Rho)z -0.2261646E-15 Laplacian 0.5276369E+00 (-1/4)Del**2(Rho)) -0.1319092E+00 Diamond 0.8991635E+00 Metallicity 0.4280389E+01 Ellipticity 0.4353955E-01 Gb(Abramov) 0.1820433E+00 Vb(Abramov) -0.2321773E+00 Hb(Abramov) -0.5013405E-01 Ex_ueg -0.4795301E-01 Ec_ueg -0.7089553E-02 Delta_ex -0.5470808E-01 Delta_ec 0.1412053E-01 Delta_et -0.1840457E+00 Pxc 0.6763898E+01 Qxc -0.3874364E+01 3,-1 66 3 -1 2.085857 -0.460496 3.084847 Rho 0.1322384E+00 |GRAD(Rho)| 0.3960782E-12 GRAD(Rho)x 0.6466678E-13 GRAD(Rho)y 0.3895527E-12 GRAD(Rho)z 0.3073791E-13 Laplacian 0.5463859E+00 (-1/4)Del**2(Rho)) -0.1365965E+00 Diamond 0.9636719E+00 Metallicity 0.4328887E+01 Ellipticity 0.4182272E-01 Gb(Abramov) 0.1896161E+00 Vb(Abramov) -0.2426357E+00 Hb(Abramov) -0.5301964E-01 Ex_ueg -0.4975787E-01 Ec_ueg -0.7316405E-02 Delta_ex -0.5704281E-01 Delta_ec 0.1454817E-01 Delta_et -0.1905302E+00 Pxc 0.6800864E+01 Qxc -0.3920962E+01 3,-1 67 3 -1 3.792460 2.128703 -0.205643 Rho 0.2001789E+00 |GRAD(Rho)| 0.5349593E-14 GRAD(Rho)x 0.3261280E-14 GRAD(Rho)y -0.1160367E-14 GRAD(Rho)z 0.4078694E-14 Laplacian 0.7503874E+00 (-1/4)Del**2(Rho)) -0.1875969E+00 Diamond 0.2141888E+01 Metallicity 0.6290591E+01 Ellipticity 0.1443802E-01 Gb(Abramov) 0.3217471E+00 Vb(Abramov) -0.4558973E+00 Hb(Abramov) -0.1341502E+00 Ex_ueg -0.8648540E-01 Ec_ueg -0.1172999E-01 Delta_ex -0.8656542E-01 Delta_ec 0.1755618E-01 Delta_et -0.2410276E+00 Pxc 0.7373016E+01 Qxc -0.4930765E+01 3,-1 68 3 -1 -2.769643 -0.490571 -2.172357 Rho 0.1469974E+00 |GRAD(Rho)| 0.9176137E-12 GRAD(Rho)x -0.1607141E-12 GRAD(Rho)y 0.9028871E-12 GRAD(Rho)z 0.3131704E-13 Laplacian 0.5598635E+00 (-1/4)Del**2(Rho)) -0.1399659E+00 Diamond 0.1118548E+01 Metallicity 0.5039418E+01 Ellipticity 0.5582003E-01 Gb(Abramov) 0.2108684E+00 Vb(Abramov) -0.2817708E+00 Hb(Abramov) -0.7090248E-01 Ex_ueg -0.5729692E-01 Ec_ueg -0.8251582E-02 Delta_ex -0.5994105E-01 Delta_ec 0.1448112E-01 Delta_et -0.1926826E+00 Pxc 0.6943749E+01 Qxc -0.4139256E+01 3,-1 69 3 -1 -1.598358 2.390697 0.493596 Rho 0.3298807E+00 |GRAD(Rho)| 0.5288193E-15 GRAD(Rho)x -0.3437133E-16 GRAD(Rho)y -0.5270910E-15 GRAD(Rho)z 0.2536737E-16 Laplacian -0.1699450E+01 (-1/4)Del**2(Rho)) 0.4248625E+00 Diamond 0.6091985E+01 Metallicity -0.6386059E+01 Ellipticity 0.1721337E-01 Gb(Abramov) 0.1689578E+00 Vb(Abramov) -0.7627781E+00 Hb(Abramov) -0.5938203E+00 Ex_ueg -0.1683427E+00 Ec_ueg -0.2087435E-01 Delta_ex 0.1715040E+00 Delta_ec 0.5887074E-01 Delta_et -0.1416580E+01 Pxc 0.8064573E+01 Qxc 0.2913231E+01 3,-1 70 3 -1 0.389611 1.486739 -1.528255 Rho 0.6257104E-01 |GRAD(Rho)| 0.6871053E-16 GRAD(Rho)x 0.1491540E-16 GRAD(Rho)y -0.6453713E-16 GRAD(Rho)z -0.1826542E-16 Laplacian 0.2710604E+00 (-1/4)Del**2(Rho)) -0.6776509E-01 Diamond 0.1929783E+00 Metallicity 0.2507087E+01 Ellipticity 0.7917909E-01 Gb(Abramov) 0.7349223E-01 Vb(Abramov) -0.7921936E-01 Hb(Abramov) -0.5727135E-02 Ex_ueg -0.1834635E-01 Ec_ueg -0.3120710E-02 Delta_ex -0.2382917E-01 Delta_ec 0.8438405E-02 Delta_et -0.9443280E-01 Pxc 0.5878900E+01 Qxc -0.2823896E+01 3,-1 71 3 -1 0.328870 1.669216 -3.272601 Rho 0.2088090E+00 |GRAD(Rho)| 0.2910212E-14 GRAD(Rho)x -0.1549664E-15 GRAD(Rho)y 0.1535989E-14 GRAD(Rho)z 0.2466994E-14 Laplacian 0.7623255E+00 (-1/4)Del**2(Rho)) -0.1905814E+00 Diamond 0.2295718E+01 Metallicity 0.6643363E+01 Ellipticity 0.1461302E-01 Gb(Abramov) 0.3380711E+00 Vb(Abramov) -0.4855609E+00 Hb(Abramov) -0.1474898E+00 Ex_ueg -0.9149217E-01 Ec_ueg -0.1230968E-01 Delta_ex -0.8893980E-01 Delta_ec 0.1770333E-01 Delta_et -0.2441016E+00 Pxc 0.7432540E+01 Qxc -0.5023903E+01 3,-1 72 3 -1 1.271504 2.297726 -2.142822 Rho 0.1313300E+00 |GRAD(Rho)| 0.8228923E-15 GRAD(Rho)x -0.7493192E-15 GRAD(Rho)y -0.6640061E-16 GRAD(Rho)z -0.3335616E-15 Laplacian 0.5285130E+00 (-1/4)Del**2(Rho)) -0.1321282E+00 Diamond 0.9352074E+00 Metallicity 0.4424159E+01 Ellipticity 0.3408868E-01 Gb(Abramov) 0.1855116E+00 Vb(Abramov) -0.2388949E+00 Hb(Abramov) -0.5338331E-01 Ex_ueg -0.4930265E-01 Ec_ueg -0.7259304E-02 Delta_ex -0.5521325E-01 Delta_ec 0.1432356E-01 Delta_et -0.1878013E+00 Pxc 0.6791650E+01 Qxc -0.3854714E+01 3,-1 73 3 -1 -3.158366 0.654181 -3.051181 Rho 0.2325894E+00 |GRAD(Rho)| 0.1021220E-14 GRAD(Rho)x -0.2050226E-15 GRAD(Rho)y 0.2047516E-15 GRAD(Rho)z -0.9792514E-15 Laplacian 0.8737794E+00 (-1/4)Del**2(Rho)) -0.2184449E+00 Diamond 0.2953509E+01 Metallicity 0.6937366E+01 Ellipticity 0.1498062E-01 Gb(Abramov) 0.3982019E+00 Vb(Abramov) -0.5779589E+00 Hb(Abramov) -0.1797570E+00 Ex_ueg -0.1056424E+00 Ec_ueg -0.1392835E-01 Delta_ex -0.1045866E+00 Delta_ec 0.1926027E-01 Delta_et -0.2655300E+00 Pxc 0.7584707E+01 Qxc -0.5430177E+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 35 36 59 53 49 51 57 66 71 70 72 52 45 73 63 56 64 65 67 36 40 39 32 38 68 33 31 34 55 61 60 62 47 42 48 44 69 41 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 16 23 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 30 30 1.973397 2.315624 1.797476 2.068520 1.808115 1.963656 1.797756 2.258953 1.970725 1.809546 2.108109 1.754723 1.806527 2.579112 1.966412 1.976121 1.812984 1.969259 1.759446 2.280140 1.748218 1.852485 1.932762 2.363528 1.751840 1.864269 2.650357 1.957818 1.812470 1.812441 1.693068 1.738659 1.711286 1.786756 0.987481 2.208131 1.973780 2.318120 1.797560 2.068706 1.808129 1.963945 1.797834 2.261323 1.971104 1.809562 2.108416 1.754737 1.806582 2.581077 1.966560 1.976397 1.813019 1.969946 1.759459 2.281859 1.748287 1.852643 1.933386 2.365252 1.751896 1.864486 2.652256 1.957959 1.812520 1.812475 1.693118 1.738738 1.711356 1.787163 0.987700 2.298832 23 28 25 27 23 25 23 27 26 24 29 23 22 29 23 23 23 25 23 27 23 23 25 27 23 23 29 23 23 23 26 24 25 26 19 29 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 Ta O Ta O O Ta O W W O Ta O O O O O As O O O O O O O O O O O O H 2.0358 -1.0790 2.0390 -0.9605 -0.8318 2.0534 -0.9941 2.3622 2.3402 -1.0258 2.0342 -0.8409 -0.9942 -1.0210 -0.9921 -0.7210 2.1237 -0.8316 -0.8349 -1.0930 -1.0793 -0.9772 -1.0482 -0.9678 -1.0035 -1.0231 -0.9961 -0.9740 -0.9970 0.2977 2.1452 1.9250 2.1429 1.9408 1.9577 2.1372 1.9405 2.1194 2.1239 1.9370 2.1404 1.9565 1.9502 1.9346 1.9403 1.8974 0.9150 1.9621 1.9613 1.9250 1.9254 1.9375 1.9352 1.9394 1.9376 1.9284 1.9362 1.9375 1.9370 0.5922 6.1271 5.1268 6.1292 4.9927 4.8410 6.1279 5.0279 6.1210 6.1285 5.0556 6.1260 4.8518 5.0105 5.0528 5.0191 4.7864 1.4213 4.8352 4.8399 5.1420 5.1268 5.0146 5.0816 5.0018 5.0412 5.0653 5.0353 5.0113 5.0353 0.1101 2.6615 0.0272 2.6585 0.0269 0.0332 2.6511 0.0256 3.3702 3.3805 0.0332 2.6690 0.0326 0.0335 0.0336 0.0327 0.0371 10.5401 0.0343 0.0338 0.0260 0.0271 0.0251 0.0314 0.0266 0.0247 0.0294 0.0246 0.0251 0.0247 0.0000 14.0305 0.0000 14.0303 0.0000 0.0000 14.0303 0.0000 14.0272 14.0269 0.0000 14.0304 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 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 30 Ta O Ta O O Ta O W W O Ta O O O O O As O O O O O O O O O O O O H 2.257840 -1.081170 2.246316 -1.037608 -0.887113 2.230227 -1.070107 2.421356 2.403737 -0.989228 2.225972 -0.893063 -1.060536 -1.072972 -1.077920 -0.608706 2.311114 -0.870533 -0.875835 -1.087617 -1.083150 -1.066505 -1.000637 -1.041380 -1.084510 -1.029432 -1.093524 -1.063597 -1.094198 0.072777 1.837290 -0.878527 1.814819 -0.953916 -0.788257 1.816973 -0.986436 1.925105 1.903485 -0.786972 1.813490 -0.800355 -0.800781 -0.820123 -0.813884 -0.736731 1.735776 -0.755852 -0.762914 -0.845315 -0.887030 -1.002229 -0.754389 -0.956137 -1.010719 -0.784209 -1.034956 -1.003601 -1.031664 0.348056 1.942709 -0.959992 1.949730 -0.964705 -0.777832 1.921589 -0.988030 2.043762 1.974820 -0.844265 1.903935 -0.809433 -0.889494 -0.913567 -0.904783 -0.744452 1.883163 -0.759904 -0.767203 -0.950341 -0.968031 -1.011505 -0.868872 -0.968020 -0.998065 -0.855136 -1.029707 -1.005661 -1.033376 0.392665 -23.19876723 -0.11849466 -6.53756972 24.10262766 -11.33390820 -54.51583745 -91.97569485 37.02977317 67.03905418 -25.69586497 -191.1480 239.9469 -22.4583 -243.8727 -48.0502 -265.5823 Jun19-2024 17:38:06 Nodes: 1 Procs: 1 Jun19-2024 17:38:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:38:12 Nodes: 1 Procs: 1 Jun19-2024 17:38:14 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:38:17 Nodes: 1 Procs: 1 Jun19-2024 17:38:20 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:38:24 Nodes: 1 Procs: 1 Jun19-2024 17:38:27 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:38:31 Nodes: 1 Procs: 1 Jun19-2024 17:38:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 17:38:36 Nodes: 1 Procs: 5 *** (NO TITLE) *** -6 -9.59766040 -9.73889392 -9.74400309 -9.74832086 -9.74981851 -9.75120121 -9.75178178 -9.75254501 -9.75305678 -9.75365722 -9.75404887 -9.75435063 -9.75453982 -9.75464834 -9.75474190 -9.75483612 -9.75497203 -9.75503164 -9.75505547 -9.75523233 -9.75529612 -9.75552968 -9.75608861 -9.75630291 -9.75656384 -9.75675568 -9.75701115 -9.75685185 -9.75709922 -9.75710437 -9.75683437 -9.75690138 -9.75715982 -9.75714766 -9.75735812 -9.75739173 -9.74691055 -9.75265260 -9.75670069 -9.75748507 -9.75543128 -9.75764690 -9.75771493 -9.75770387 -9.75770280 -9.75768790 -9.75764769 -9.75765482 -9.75770900 -9.75769858 -9.75765656 -9.75766226 -9.75775343 -9.75784247 -9.75787950 -9.75800224 -9.75813649 -9.75820347 -9.75830803 -9.75838789 -9.75863168 -9.75886903 -9.75936751 -9.75952828 -9.75975441 -9.75987621 -9.75993687 -9.75996701 -9.75999410 -9.75999617 -9.75997270 -9.75996950 GEOMETRY CONVERGED