ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:34:06 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 3.04 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 17:34:06 Nodes: 1 Procs: 1 Jun19-2024 17:34:09 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:34:14 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.08 3.58 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 17:34:06 Nodes: 1 Procs: 1 Jun19-2024 17:34:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:34:14 Nodes: 1 Procs: 1 Jun19-2024 17:34:18 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:34:23 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.69 0.08 3.89 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 17:34:06 Nodes: 1 Procs: 1 Jun19-2024 17:34:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:34:14 Nodes: 1 Procs: 1 Jun19-2024 17:34:18 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:34:23 Nodes: 1 Procs: 1 Jun19-2024 17:34:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:34:31 Arsenic (TZP, 3p frozen) c5-34 c5-34 c5-34 c5-34 c5-34 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 2.43 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 17:34:06 Nodes: 1 Procs: 1 Jun19-2024 17:34:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:34:14 Nodes: 1 Procs: 1 Jun19-2024 17:34:18 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:34:23 Nodes: 1 Procs: 1 Jun19-2024 17:34:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:34:31 Nodes: 1 Procs: 1 Jun19-2024 17:34:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:34:38 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1518.3799999999987 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Hb(Abramov) -0.1694646E+00 Ex_ueg -0.1011665E+00 Ec_ueg -0.1341921E-01 Delta_ex -0.9947219E-01 Delta_ec 0.1873900E-01 Delta_et -0.2584045E+00 Pxc 0.7538929E+01 Qxc -0.5308296E+01 3,-1 32 3 -1 -1.822151 -0.147368 -1.530709 Rho 0.8010353E-01 |GRAD(Rho)| 0.2339230E-15 GRAD(Rho)x -0.1750580E-15 GRAD(Rho)y 0.9600610E-16 GRAD(Rho)z -0.1218914E-15 Laplacian 0.3356518E+00 (-1/4)Del**2(Rho)) -0.8391294E-01 Diamond 0.3220390E+00 Metallicity 0.3055932E+01 Ellipticity 0.1065286E+00 Gb(Abramov) 0.9868066E-01 Vb(Abramov) -0.1134484E+00 Hb(Abramov) -0.1476772E-01 Ex_ueg -0.2550276E-01 Ec_ueg -0.4136498E-02 Delta_ex -0.3115137E-01 Delta_ec 0.9927743E-02 Delta_et -0.1177661E+00 Pxc 0.6165303E+01 Qxc -0.3137810E+01 3,-1 33 3 -1 -3.035137 -0.615469 -1.741956 Rho 0.1015488E+00 |GRAD(Rho)| 0.1642519E-15 GRAD(Rho)x -0.1805874E-16 GRAD(Rho)y 0.1106022E-15 GRAD(Rho)z -0.1200822E-15 Laplacian 0.4212792E+00 (-1/4)Del**2(Rho)) -0.1053198E+00 Diamond 0.5564105E+00 Metallicity 0.3615496E+01 Ellipticity 0.3855536E-01 Gb(Abramov) 0.1336771E+00 Vb(Abramov) -0.1620344E+00 Hb(Abramov) -0.2835729E-01 Ex_ueg -0.3499061E-01 Ec_ueg -0.5418969E-02 Delta_ex -0.4158172E-01 Delta_ec 0.1238523E-01 Delta_et -0.1551677E+00 Pxc 0.6457061E+01 Qxc -0.3357365E+01 3,-1 34 3 -1 -2.719028 0.085084 -3.099877 Rho 0.2070125E+00 |GRAD(Rho)| 0.6088630E-14 GRAD(Rho)x 0.9658141E-15 GRAD(Rho)y 0.2487783E-14 GRAD(Rho)z 0.5472619E-14 Laplacian 0.7596925E+00 (-1/4)Del**2(Rho)) -0.1899231E+00 Diamond 0.2263280E+01 Metallicity 0.6571074E+01 Ellipticity 0.1671885E-01 Gb(Abramov) 0.3346152E+00 Vb(Abramov) -0.4793073E+00 Hb(Abramov) -0.1446921E+00 Ex_ueg -0.9044416E-01 Ec_ueg -0.1218867E-01 Delta_ex -0.8843086E-01 Delta_ec 0.1767445E-01 Delta_et -0.2435120E+00 Pxc 0.7420349E+01 Qxc -0.5003316E+01 3,-1 35 3 -1 -1.903358 1.092639 -2.211519 Rho 0.1042644E+00 |GRAD(Rho)| 0.4697773E-15 GRAD(Rho)x -0.4204536E-15 GRAD(Rho)y -0.2024748E-15 GRAD(Rho)z -0.5397633E-16 Laplacian 0.4614704E+00 (-1/4)Del**2(Rho)) -0.1153676E+00 Diamond 0.6308149E+00 Metallicity 0.3449020E+01 Ellipticity 0.1096848E-01 Gb(Abramov) 0.1432293E+00 Vb(Abramov) -0.1710909E+00 Hb(Abramov) -0.2786166E-01 Ex_ueg -0.3624373E-01 Ec_ueg -0.5584088E-02 Delta_ex -0.4585274E-01 Delta_ec 0.1353592E-01 Delta_et -0.1705565E+00 Pxc 0.6490537E+01 Qxc -0.3387485E+01 3,-1 36 3 -1 -1.991775 -2.353945 0.526525 Rho 0.1773639E+00 |GRAD(Rho)| 0.7545428E-12 GRAD(Rho)x -0.3071725E-12 GRAD(Rho)y -0.2006567E-12 GRAD(Rho)z -0.6593306E-12 Laplacian 0.7074371E+00 (-1/4)Del**2(Rho)) -0.1768593E+00 Diamond 0.1740687E+01 Metallicity 0.5453817E+01 Ellipticity 0.8504799E-03 Gb(Abramov) 0.2786659E+00 Vb(Abramov) -0.3804725E+00 Hb(Abramov) -0.1018066E+00 Ex_ueg -0.7359900E-01 Ec_ueg -0.1021764E-01 Delta_ex -0.7910295E-01 Delta_ec 0.1702052E-01 Delta_et -0.2308120E+00 Pxc 0.7203129E+01 Qxc -0.4647504E+01 3,-1 37 3 -1 -1.701523 -1.572925 -0.652595 Rho 0.4166583E-01 |GRAD(Rho)| 0.7357111E-13 GRAD(Rho)x -0.3775729E-13 GRAD(Rho)y -0.5837786E-13 GRAD(Rho)z 0.2406494E-13 Laplacian 0.1591875E+00 (-1/4)Del**2(Rho)) -0.3979686E-01 Diamond 0.6070864E-01 Metallicity 0.2167726E+01 Ellipticity 0.8205866E-01 Gb(Abramov) 0.4090936E-01 Vb(Abramov) -0.4202185E-01 Hb(Abramov) -0.1112493E-02 Ex_ueg -0.1066821E-01 Ec_ueg -0.1959655E-02 Delta_ex -0.1239418E-01 Delta_ec 0.4526576E-02 Delta_et -0.4545079E-01 Pxc 0.5443926E+01 Qxc -0.2738092E+01 3,-1 38 3 -1 -1.722492 -3.092485 -0.883897 Rho 0.2281527E+00 |GRAD(Rho)| 0.1457473E-14 GRAD(Rho)x -0.9842929E-15 GRAD(Rho)y -0.4156289E-15 GRAD(Rho)z -0.9912860E-15 Laplacian 0.8249404E+00 (-1/4)Del**2(Rho)) -0.2062351E+00 Diamond 0.2762159E+01 Metallicity 0.7115954E+01 Ellipticity 0.2136840E-02 Gb(Abramov) 0.3820833E+00 Vb(Abramov) -0.5579315E+00 Hb(Abramov) -0.1758482E+00 Ex_ueg -0.1029641E+00 Ec_ueg -0.1362399E-01 Delta_ex -0.9846105E-01 Delta_ec 0.1866893E-01 Delta_et -0.2587802E+00 Pxc 0.7557559E+01 Qxc -0.5274061E+01 3,-1 39 3 +1 -0.922190 -1.068894 0.621759 Rho 0.1319328E-01 |GRAD(Rho)| 0.1318357E-15 GRAD(Rho)x -0.1284839E-15 GRAD(Rho)y -0.1919154E-16 GRAD(Rho)z -0.2245479E-16 Laplacian 0.4996775E-01 (-1/4)Del**2(Rho)) -0.1249194E-01 Diamond 0.2433666E-02 Metallicity 0.1015885E+01 Ellipticity -0.1785519E+01 Gb(Abramov) 0.1044302E-01 Vb(Abramov) -0.8394106E-02 Hb(Abramov) 0.2048916E-02 Ex_ueg -0.2302443E-02 Ec_ueg -0.5149315E-03 Delta_ex -0.2557587E-02 Delta_ec 0.7182589E-03 Delta_et -0.5460794E-02 Pxc 0.4471357E+01 Qxc -0.3560814E+01 3,+1 40 3 +1 -0.584513 1.002627 -1.197185 Rho 0.1262513E-01 |GRAD(Rho)| 0.8856928E-17 GRAD(Rho)x -0.6852126E-17 GRAD(Rho)y 0.5525037E-17 GRAD(Rho)z -0.9836170E-18 Laplacian 0.4901270E-01 (-1/4)Del**2(Rho)) -0.1225318E-01 Diamond 0.2114706E-02 Metallicity 0.9624190E+00 Ellipticity -0.1560335E+01 Gb(Abramov) 0.1013423E-01 Vb(Abramov) -0.8015288E-02 Hb(Abramov) 0.2118944E-02 Ex_ueg -0.2171198E-02 Ec_ueg -0.4885035E-03 Delta_ex -0.2444188E-02 Delta_ec 0.6405482E-03 Delta_et -0.4859663E-02 Pxc 0.4444591E+01 Qxc -0.3815776E+01 3,+1 41 3 +1 1.208573 0.689370 0.960269 Rho 0.1269840E-01 |GRAD(Rho)| 0.5507405E-15 GRAD(Rho)x 0.5393534E-15 GRAD(Rho)y -0.1104853E-15 GRAD(Rho)z -0.1435128E-16 Laplacian 0.4627126E-01 (-1/4)Del**2(Rho)) -0.1156781E-01 Diamond 0.2108468E-02 Metallicity 0.1029319E+01 Ellipticity -0.1813031E+01 Gb(Abramov) 0.9696372E-02 Vb(Abramov) -0.7824930E-02 Hb(Abramov) 0.1871443E-02 Ex_ueg -0.2188015E-02 Ec_ueg -0.4919047E-03 Delta_ex -0.2336773E-02 Delta_ec 0.6507131E-03 Delta_et -0.4909742E-02 Pxc 0.4448046E+01 Qxc -0.3591096E+01 3,+1 42 3 -1 -0.939937 -2.160304 1.938587 Rho 0.9198921E-01 |GRAD(Rho)| 0.4192859E-16 GRAD(Rho)x -0.3295297E-16 GRAD(Rho)y 0.1091868E-16 GRAD(Rho)z 0.2351363E-16 Laplacian 0.4117564E+00 (-1/4)Del**2(Rho)) -0.1029391E+00 Diamond 0.4862523E+00 Metallicity 0.3137143E+01 Ellipticity 0.6813189E-02 Gb(Abramov) 0.1224485E+00 Vb(Abramov) -0.1419579E+00 Hb(Abramov) -0.1950941E-01 Ex_ueg -0.3066909E-01 Ec_ueg -0.4842398E-02 Delta_ex -0.3980292E-01 Delta_ec 0.1248612E-01 Delta_et -0.1533275E+00 Pxc 0.6333451E+01 Qxc -0.3187772E+01 3,-1 43 3 -1 -0.453881 2.041203 -2.499758 Rho 0.1677916E+00 |GRAD(Rho)| 0.6212092E-13 GRAD(Rho)x 0.5568072E-13 GRAD(Rho)y 0.2078649E-13 GRAD(Rho)z -0.1807175E-13 Laplacian 0.6749537E+00 (-1/4)Del**2(Rho)) -0.1687384E+00 Diamond 0.1557724E+01 Metallicity 0.5211422E+01 Ellipticity 0.7146913E-02 Gb(Abramov) 0.2590535E+00 Vb(Abramov) -0.3493685E+00 Hb(Abramov) -0.9031505E-01 Ex_ueg -0.6835108E-01 Ec_ueg -0.9591998E-02 Delta_ex -0.7446228E-01 Delta_ec 0.1653718E-01 Delta_et -0.2230554E+00 Pxc 0.7125844E+01 Qxc -0.4502720E+01 3,-1 44 3 -1 -0.656103 0.771897 0.684005 Rho 0.1999428E+00 |GRAD(Rho)| 0.5115217E-13 GRAD(Rho)x -0.3206463E-13 GRAD(Rho)y 0.3844147E-13 GRAD(Rho)z -0.1051936E-13 Laplacian 0.5503183E+00 (-1/4)Del**2(Rho)) -0.1375796E+00 Diamond 0.1528413E+01 Metallicity 0.8560688E+01 Ellipticity 0.7148259E-03 Gb(Abramov) 0.2880157E+00 Vb(Abramov) -0.4384518E+00 Hb(Abramov) -0.1504361E+00 Ex_ueg -0.8634940E-01 Ec_ueg -0.1171419E-01 Delta_ex -0.6319331E-01 Delta_ec 0.1239241E-01 Delta_et -0.1684324E+00 Pxc 0.7371353E+01 Qxc -0.5099355E+01 3,-1 45 3 -1 0.049643 -3.154991 2.635786 Rho 0.2036014E+00 |GRAD(Rho)| 0.3606762E-15 GRAD(Rho)x -0.8100345E-16 GRAD(Rho)y 0.3484626E-15 GRAD(Rho)z -0.4582109E-16 Laplacian 0.7480235E+00 (-1/4)Del**2(Rho)) -0.1870059E+00 Diamond 0.2186772E+01 Metallicity 0.6491310E+01 Ellipticity 0.1463318E-01 Gb(Abramov) 0.3269895E+00 Vb(Abramov) -0.4669730E+00 Hb(Abramov) -0.1399836E+00 Ex_ueg -0.8846252E-01 Ec_ueg -0.1195938E-01 Delta_ex -0.8671839E-01 Delta_ec 0.1751046E-01 Delta_et -0.2410437E+00 Pxc 0.7396914E+01 Qxc -0.4952378E+01 3,-1 46 3 -1 0.297759 -1.506699 1.848308 Rho 0.7355287E-01 |GRAD(Rho)| 0.2501668E-15 GRAD(Rho)x -0.1385712E-15 GRAD(Rho)y -0.1086235E-15 GRAD(Rho)z 0.1777143E-15 Laplacian 0.3123935E+00 (-1/4)Del**2(Rho)) -0.7809838E-01 Diamond 0.2697200E+00 Metallicity 0.2848244E+01 Ellipticity 0.1027309E+00 Gb(Abramov) 0.8913946E-01 Vb(Abramov) -0.1001805E+00 Hb(Abramov) -0.1104108E-01 Ex_ueg -0.2276065E-01 Ec_ueg -0.3753153E-02 Delta_ex -0.2843039E-01 Delta_ec 0.9376131E-02 Delta_et -0.1090537E+00 Pxc 0.6064406E+01 Qxc -0.3032209E+01 3,-1 47 3 -1 0.385578 0.719755 -0.228386 Rho 0.1643339E+00 |GRAD(Rho)| 0.5490347E-12 GRAD(Rho)x -0.3683095E-12 GRAD(Rho)y -0.2776564E-12 GRAD(Rho)z 0.2978156E-12 Laplacian 0.3977274E+00 (-1/4)Del**2(Rho)) -0.9943186E-01 Diamond 0.9214424E+00 Metallicity 0.8542265E+01 Ellipticity 0.2272330E-01 Gb(Abramov) 0.2078501E+00 Vb(Abramov) -0.3162684E+00 Hb(Abramov) -0.1084183E+00 Ex_ueg -0.6647955E-01 Ec_ueg -0.9367319E-02 Delta_ex -0.4388188E-01 Delta_ec 0.1020965E-01 Delta_et -0.1384599E+00 Pxc 0.7096966E+01 Qxc -0.4298080E+01 3,-1 48 3 -1 0.252886 -0.278312 0.656002 Rho 0.1676579E+00 |GRAD(Rho)| 0.3419225E-13 GRAD(Rho)x -0.1732642E-13 GRAD(Rho)y 0.2386633E-13 GRAD(Rho)z -0.1730040E-13 Laplacian 0.4107844E+00 (-1/4)Del**2(Rho)) -0.1026961E+00 Diamond 0.9724665E+00 Metallicity 0.8551439E+01 Ellipticity 0.1773393E-01 Gb(Abramov) 0.2148306E+00 Vb(Abramov) -0.3269652E+00 Hb(Abramov) -0.1121345E+00 Ex_ueg -0.6827845E-01 Ec_ueg -0.9583295E-02 Delta_ex -0.4552704E-01 Delta_ec 0.1045509E-01 Delta_et -0.1420632E+00 Pxc 0.7124737E+01 Qxc -0.4354536E+01 3,-1 49 3 -1 0.710494 1.731818 -1.710080 Rho 0.4513575E-01 |GRAD(Rho)| 0.1613149E-15 GRAD(Rho)x -0.1721965E-16 GRAD(Rho)y 0.7886470E-16 GRAD(Rho)z -0.1396651E-15 Laplacian 0.1750873E+00 (-1/4)Del**2(Rho)) -0.4377183E-01 Diamond 0.7510597E-01 Metallicity 0.2251954E+01 Ellipticity 0.6935395E-01 Gb(Abramov) 0.4560991E-01 Vb(Abramov) -0.4744799E-01 Hb(Abramov) -0.1838082E-02 Ex_ueg -0.1186896E-01 Ec_ueg -0.2147814E-02 Delta_ex -0.1394176E-01 Delta_ec 0.5033690E-02 Delta_et -0.5163091E-01 Pxc 0.5526063E+01 Qxc -0.2769690E+01 3,-1 50 3 -1 0.808550 -1.847735 3.031245 Rho 0.1268037E+00 |GRAD(Rho)| 0.1745093E-10 GRAD(Rho)x 0.1235631E-10 GRAD(Rho)y 0.1026383E-10 GRAD(Rho)z -0.6819857E-11 Laplacian 0.5090697E+00 (-1/4)Del**2(Rho)) -0.1272674E+00 Diamond 0.8668254E+00 Metallicity 0.4332339E+01 Ellipticity 0.3643371E-01 Gb(Abramov) 0.1767392E+00 Vb(Abramov) -0.2262110E+00 Hb(Abramov) -0.4947179E-01 Ex_ueg -0.4705014E-01 Ec_ueg -0.6975602E-02 Delta_ex -0.5277787E-01 Delta_ec 0.1398191E-01 Delta_et -0.1823537E+00 Pxc 0.6744957E+01 Qxc -0.3774725E+01 3,-1 51 3 -1 1.053597 2.884294 -2.189847 Rho 0.1743920E+00 |GRAD(Rho)| 0.2177896E-15 GRAD(Rho)x 0.1460962E-16 GRAD(Rho)y 0.6215189E-16 GRAD(Rho)z 0.2082210E-15 Laplacian 0.6482393E+00 (-1/4)Del**2(Rho)) -0.1620598E+00 Diamond 0.1578419E+01 Metallicity 0.5786581E+01 Ellipticity 0.5416410E-01 Gb(Abramov) 0.2643353E+00 Vb(Abramov) -0.3666107E+00 Hb(Abramov) -0.1022754E+00 Ex_ueg -0.7195933E-01 Ec_ueg -0.1002283E-01 Delta_ex -0.7230213E-01 Delta_ec 0.1589014E-01 Delta_et -0.2157434E+00 Pxc 0.7179541E+01 Qxc -0.4550126E+01 3,-1 52 3 -1 1.912115 3.035932 -0.815478 Rho 0.9007443E-01 |GRAD(Rho)| 0.2451033E-15 GRAD(Rho)x -0.1221354E-15 GRAD(Rho)y 0.2433356E-16 GRAD(Rho)z -0.2111077E-15 Laplacian 0.3788842E+00 (-1/4)Del**2(Rho)) -0.9472104E-01 Diamond 0.4324368E+00 Metallicity 0.3291869E+01 Ellipticity 0.2895518E-01 Gb(Abramov) 0.1151156E+00 Vb(Abramov) -0.1355101E+00 Hb(Abramov) -0.2039454E-01 Ex_ueg -0.2982088E-01 Ec_ueg -0.4727827E-02 Delta_ex -0.3637761E-01 Delta_ec 0.1140767E-01 Delta_et -0.1393156E+00 Pxc 0.6307523E+01 Qxc -0.3188871E+01 3,-1 53 3 -1 0.943759 1.646614 -3.227124 Rho 0.2281042E+00 |GRAD(Rho)| 0.1469603E-13 GRAD(Rho)x -0.7527778E-14 GRAD(Rho)y 0.1053026E-13 GRAD(Rho)z 0.6958410E-14 Laplacian 0.8238572E+00 (-1/4)Del**2(Rho)) -0.2059643E+00 Diamond 0.2758572E+01 Metallicity 0.7122786E+01 Ellipticity 0.1423936E-02 Gb(Abramov) 0.3818162E+00 Vb(Abramov) -0.5576680E+00 Hb(Abramov) -0.1758519E+00 Ex_ueg -0.1029349E+00 Ec_ueg -0.1362067E-01 Delta_ex -0.9833059E-01 Delta_ec 0.1865313E-01 Delta_et -0.2585896E+00 Pxc 0.7557260E+01 Qxc -0.5271532E+01 3,-1 54 3 -1 1.614118 1.893159 -0.278741 Rho 0.7413315E-01 |GRAD(Rho)| 0.8120350E-16 GRAD(Rho)x 0.6108802E-17 GRAD(Rho)y -0.4199928E-16 GRAD(Rho)z -0.6922970E-16 Laplacian 0.3132012E+00 (-1/4)Del**2(Rho)) -0.7830030E-01 Diamond 0.2739155E+00 Metallicity 0.2878351E+01 Ellipticity 0.1089052E+00 Gb(Abramov) 0.8976284E-01 Vb(Abramov) -0.1012254E+00 Hb(Abramov) -0.1146253E-01 Ex_ueg -0.2300038E-01 Ec_ueg -0.3786936E-02 Delta_ex -0.2857696E-01 Delta_ec 0.9426819E-02 Delta_et -0.1098724E+00 Pxc 0.6073611E+01 Qxc -0.3031453E+01 3,-1 55 3 -1 2.303953 2.011674 0.957075 Rho 0.1284082E+00 |GRAD(Rho)| 0.8358556E-14 GRAD(Rho)x -0.5844287E-14 GRAD(Rho)y -0.3960577E-14 GRAD(Rho)z 0.4474773E-14 Laplacian 0.5454542E+00 (-1/4)Del**2(Rho)) -0.1363635E+00 Diamond 0.9411318E+00 Metallicity 0.4128981E+01 Ellipticity 0.8304152E-02 Gb(Abramov) 0.1847494E+00 Vb(Abramov) -0.2331353E+00 Hb(Abramov) -0.4838590E-01 Ex_ueg -0.4784561E-01 Ec_ueg -0.7076015E-02 Delta_ex -0.5669788E-01 Delta_ec 0.1489814E-01 Delta_et -0.1946573E+00 Pxc 0.6761661E+01 Qxc -0.3805701E+01 3,-1 56 3 +1 1.381954 2.307316 -1.017940 Rho 0.3258061E-01 |GRAD(Rho)| 0.7226928E-16 GRAD(Rho)x 0.2611408E-16 GRAD(Rho)y 0.6738623E-16 GRAD(Rho)z -0.1178898E-19 Laplacian 0.1307365E+00 (-1/4)Del**2(Rho)) -0.3268414E-01 Diamond 0.2375520E-01 Metallicity 0.1751788E+01 Ellipticity -0.4375481E+01 Gb(Abramov) 0.3133204E-01 Vb(Abramov) -0.2997993E-01 Hb(Abramov) 0.1352101E-02 Ex_ueg -0.7685356E-02 Ec_ueg -0.1477470E-02 Delta_ex -0.8665523E-02 Delta_ec 0.2099371E-02 Delta_et -0.1974345E-01 Pxc 0.5201699E+01 Qxc -0.4127675E+01 3,+1 57 3 -1 2.169756 -0.981554 2.894751 Rho 0.1300833E+00 |GRAD(Rho)| 0.1982390E-15 GRAD(Rho)x -0.8448645E-16 GRAD(Rho)y 0.1303753E-15 GRAD(Rho)z -0.1231383E-15 Laplacian 0.5251713E+00 (-1/4)Del**2(Rho)) -0.1312928E+00 Diamond 0.9090580E+00 Metallicity 0.4382094E+01 Ellipticity 0.5273188E-01 Gb(Abramov) 0.1834181E+00 Vb(Abramov) -0.2355434E+00 Hb(Abramov) -0.5212530E-01 Ex_ueg -0.4867964E-01 Ec_ueg -0.7181030E-02 Delta_ex -0.5462277E-01 Delta_ec 0.1405756E-01 Delta_et -0.1836435E+00 Pxc 0.6778921E+01 Qxc -0.3885651E+01 3,-1 58 3 +1 1.492330 -0.950713 2.141778 Rho 0.2813446E-01 |GRAD(Rho)| 0.6921527E-16 GRAD(Rho)x 0.5770899E-16 GRAD(Rho)y 0.3174285E-16 GRAD(Rho)z -0.2127950E-16 Laplacian 0.1089399E+00 (-1/4)Del**2(Rho)) -0.2723497E-01 Diamond 0.1291592E-01 Metallicity 0.1646230E+01 Ellipticity -0.1988218E+01 Gb(Abramov) 0.2562915E-01 Vb(Abramov) -0.2402334E-01 Hb(Abramov) 0.1605818E-02 Ex_ueg -0.6319798E-02 Ec_ueg -0.1247788E-02 Delta_ex -0.6636333E-02 Delta_ec 0.1210985E-02 Delta_et -0.1109092E-01 Pxc 0.5064800E+01 Qxc -0.5480113E+01 3,+1 59 3 -1 1.729825 -0.600972 1.711205 Rho 0.3696666E-01 |GRAD(Rho)| 0.5544390E-16 GRAD(Rho)x -0.4842191E-16 GRAD(Rho)y -0.1037827E-16 GRAD(Rho)z -0.2493263E-16 Laplacian 0.1549541E+00 (-1/4)Del**2(Rho)) -0.3873853E-01 Diamond 0.5555952E-01 Metallicity 0.1824289E+01 Ellipticity 0.7464012E-01 Gb(Abramov) 0.3760407E-01 Vb(Abramov) -0.3646961E-01 Hb(Abramov) 0.1134462E-02 Ex_ueg -0.9094916E-02 Ec_ueg -0.1708246E-02 Delta_ex -0.1205379E-01 Delta_ec 0.5024939E-02 Delta_et -0.4890907E-01 Pxc 0.5324126E+01 Qxc -0.2398793E+01 3,-1 60 3 -1 2.092550 3.513323 0.635161 Rho 0.2008528E+00 |GRAD(Rho)| 0.3270630E-15 GRAD(Rho)x -0.2683129E-15 GRAD(Rho)y 0.1478852E-15 GRAD(Rho)z 0.1144917E-15 Laplacian 0.7442994E+00 (-1/4)Del**2(Rho)) -0.1860748E+00 Diamond 0.2138599E+01 Metallicity 0.6377670E+01 Ellipticity 0.1523963E-01 Gb(Abramov) 0.3218372E+00 Vb(Abramov) -0.4575996E+00 Hb(Abramov) -0.1357624E+00 Ex_ueg -0.8687382E-01 Ec_ueg -0.1177511E-01 Delta_ex -0.8597388E-01 Delta_ec 0.1746387E-01 Delta_et -0.2400555E+00 Pxc 0.7377753E+01 Qxc -0.4922956E+01 3,-1 61 3 -1 2.536777 0.595487 1.988899 Rho 0.1311449E+00 |GRAD(Rho)| 0.5432722E-15 GRAD(Rho)x -0.3578613E-15 GRAD(Rho)y 0.4012361E-15 GRAD(Rho)z 0.7803545E-16 Laplacian 0.5556352E+00 (-1/4)Del**2(Rho)) -0.1389088E+00 Diamond 0.9731903E+00 Metallicity 0.4198321E+01 Ellipticity 0.2208292E-01 Gb(Abramov) 0.1898032E+00 Vb(Abramov) -0.2406975E+00 Hb(Abramov) -0.5089436E-01 Ex_ueg -0.4921002E-01 Ec_ueg -0.7247675E-02 Delta_ex -0.5792763E-01 Delta_ec 0.1488610E-01 Delta_et -0.1948064E+00 Pxc 0.6789766E+01 Qxc -0.3891391E+01 3,-1 62 3 -1 3.345290 -0.840365 1.730964 Rho 0.2004278E+00 |GRAD(Rho)| 0.6690537E-15 GRAD(Rho)x 0.6900947E-16 GRAD(Rho)y -0.1400789E-15 GRAD(Rho)z -0.6505755E-15 Laplacian 0.7381080E+00 (-1/4)Del**2(Rho)) -0.1845270E+00 Diamond 0.2119909E+01 Metallicity 0.6408503E+01 Ellipticity 0.8585683E-02 Gb(Abramov) 0.3201083E+00 Vb(Abramov) -0.4556896E+00 Hb(Abramov) -0.1355813E+00 Ex_ueg -0.8662882E-01 Ec_ueg -0.1174665E-01 Delta_ex -0.8524304E-01 Delta_ec 0.1738292E-01 Delta_et -0.2390891E+00 Pxc 0.7374768E+01 Qxc -0.4903840E+01 3,-1 63 3 -1 3.421781 -0.083274 3.077210 Rho 0.1956642E+00 |GRAD(Rho)| 0.4011266E-15 GRAD(Rho)x -0.3506852E-15 GRAD(Rho)y -0.1576430E-15 GRAD(Rho)z -0.1143291E-15 Laplacian 0.7416543E+00 (-1/4)Del**2(Rho)) -0.1854136E+00 Diamond 0.2058518E+01 Metallicity 0.6127226E+01 Ellipticity 0.1338827E-01 Gb(Abramov) 0.3129542E+00 Vb(Abramov) -0.4404948E+00 Hb(Abramov) -0.1275406E+00 Ex_ueg -0.8389451E-01 Ec_ueg -0.1142839E-01 Delta_ex -0.8505335E-01 Delta_ec 0.1744522E-01 Delta_et -0.2389995E+00 Pxc 0.7340887E+01 Qxc -0.4875452E+01 3,-1 64 3 -1 -2.912839 -1.981645 -0.904382 Rho 0.1670572E+00 |GRAD(Rho)| 0.1420823E-15 GRAD(Rho)x 0.1148983E-15 GRAD(Rho)y 0.2520770E-16 GRAD(Rho)z 0.7968886E-16 Laplacian 0.6284858E+00 (-1/4)Del**2(Rho)) -0.1571214E+00 Diamond 0.1450111E+01 Metallicity 0.5555965E+01 Ellipticity 0.5422628E-01 Gb(Abramov) 0.2502412E+00 Vb(Abramov) -0.3433609E+00 Hb(Abramov) -0.9311974E-01 Ex_ueg -0.6795246E-01 Ec_ueg -0.9544215E-02 Delta_ex -0.6932252E-01 Delta_ec 0.1552781E-01 Delta_et -0.2096356E+00 Pxc 0.7119754E+01 Qxc -0.4464411E+01 3,-1 65 3 +1 -2.171171 -1.219217 -1.016363 Rho 0.3164975E-01 |GRAD(Rho)| 0.7113485E-15 GRAD(Rho)x -0.4192072E-15 GRAD(Rho)y -0.5480456E-15 GRAD(Rho)z -0.1729969E-15 Laplacian 0.1214288E+00 (-1/4)Del**2(Rho)) -0.3035719E-01 Diamond 0.2033853E-01 Metallicity 0.1797113E+01 Ellipticity -0.4057546E+01 Gb(Abramov) 0.2933068E-01 Vb(Abramov) -0.2830417E-01 Hb(Abramov) 0.1026512E-02 Ex_ueg -0.7393989E-02 Ec_ueg -0.1429013E-02 Delta_ex -0.7916882E-02 Delta_ec 0.1828169E-02 Delta_et -0.1708529E-01 Pxc 0.5174192E+01 Qxc -0.4330498E+01 3,+1 66 3 -1 -0.618236 -0.136977 -0.351958 Rho 0.1615513E+00 |GRAD(Rho)| 0.3930058E-15 GRAD(Rho)x 0.1543904E-15 GRAD(Rho)y 0.2272488E-15 GRAD(Rho)z 0.2810252E-15 Laplacian 0.3893818E+00 (-1/4)Del**2(Rho)) -0.9734544E-01 Diamond 0.8804208E+00 Metallicity 0.8480506E+01 Ellipticity 0.1792165E-01 Gb(Abramov) 0.2024867E+00 Vb(Abramov) -0.3076280E+00 Hb(Abramov) -0.1051413E+00 Ex_ueg -0.6498290E-01 Ec_ueg -0.9187020E-02 Delta_ex -0.4274996E-01 Delta_ec 0.9983933E-02 Delta_et -0.1349557E+00 Pxc 0.7073339E+01 Qxc -0.4281876E+01 3,-1 67 3 -1 0.258193 2.963734 -3.464254 Rho 0.2247942E+00 |GRAD(Rho)| 0.9543812E-15 GRAD(Rho)x -0.2576335E-15 GRAD(Rho)y 0.7361733E-15 GRAD(Rho)z -0.5500158E-15 Laplacian 0.8396857E+00 (-1/4)Del**2(Rho)) -0.2099214E+00 Diamond 0.2732354E+01 Metallicity 0.6820323E+01 Ellipticity 0.1249324E-01 Gb(Abramov) 0.3785696E+00 Vb(Abramov) -0.5472178E+00 Hb(Abramov) -0.1686482E+00 Ex_ueg -0.1009482E+00 Ec_ueg -0.1339432E-01 Delta_ex -0.9966557E-01 Delta_ec 0.1877819E-01 Delta_et -0.2588610E+00 Pxc 0.7536643E+01 Qxc -0.5307517E+01 3,-1 68 3 -1 3.250443 2.716918 -0.081993 Rho 0.2033966E+00 |GRAD(Rho)| 0.9488748E-15 GRAD(Rho)x -0.5254044E-15 GRAD(Rho)y 0.3452506E-16 GRAD(Rho)z -0.7893805E-15 Laplacian 0.7477197E+00 (-1/4)Del**2(Rho)) -0.1869299E+00 Diamond 0.2184938E+01 Metallicity 0.6483068E+01 Ellipticity 0.1214176E-01 Gb(Abramov) 0.3265999E+00 Vb(Abramov) -0.4662698E+00 Hb(Abramov) -0.1396699E+00 Ex_ueg -0.8834393E-01 Ec_ueg -0.1194564E-01 Delta_ex -0.8667213E-01 Delta_ec 0.1752827E-01 Delta_et -0.2413406E+00 Pxc 0.7395495E+01 Qxc -0.4944704E+01 3,-1 69 3 -1 -0.674277 -2.008388 3.441284 Rho 0.2009758E+00 |GRAD(Rho)| 0.1221191E-15 GRAD(Rho)x 0.7979728E-16 GRAD(Rho)y -0.8096280E-16 GRAD(Rho)z -0.4461492E-16 Laplacian 0.7448481E+00 (-1/4)Del**2(Rho)) -0.1862120E+00 Diamond 0.2141248E+01 Metallicity 0.6379479E+01 Ellipticity 0.1629290E-01 Gb(Abramov) 0.3221306E+00 Vb(Abramov) -0.4580493E+00 Hb(Abramov) -0.1359186E+00 Ex_ueg -0.8694479E-01 Ec_ueg -0.1178335E-01 Delta_ex -0.8604733E-01 Delta_ec 0.1746776E-01 Delta_et -0.2400997E+00 Pxc 0.7378616E+01 Qxc -0.4926066E+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 50 46 69 42 45 57 53 49 51 67 43 34 68 54 55 52 60 64 38 37 31 36 33 32 30 35 59 61 63 62 48 66 47 44 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 1.986161 2.197699 1.812742 2.091919 1.807702 1.974398 1.763572 2.416756 1.867623 1.767776 1.871271 1.801398 1.808033 2.196729 1.970272 2.115405 1.812918 1.883176 1.763451 2.454950 1.767234 1.850478 2.068996 2.168046 1.806042 2.043860 2.484450 1.961995 1.821507 1.813458 1.743947 1.760116 1.752976 1.665564 1.986564 2.199788 1.812769 2.092133 1.807745 1.974640 1.763600 2.418496 1.867864 1.767788 1.871486 1.801437 1.808073 2.198288 1.970471 2.115929 1.812945 1.883435 1.763475 2.456421 1.767248 1.850692 2.069473 2.169610 1.806065 2.044073 2.486125 1.962182 1.821531 1.813507 1.744014 1.760186 1.753037 1.665566 25 26 23 27 23 26 24 27 24 22 25 22 23 28 25 26 24 23 23 27 22 23 25 25 23 24 29 25 23 22 24 23 24 23 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 Ta O W O O Ta O W Ta O Ta O O O O O As O O O O O O O O O O O O 2.0119 -1.0766 2.3261 -0.8854 -0.9687 2.0196 -0.9901 2.3271 2.0404 -1.0316 2.0369 -0.8866 -1.0302 -1.0367 -1.0403 -0.9267 2.0066 -0.8798 -0.9742 -1.0758 -1.0216 -0.8782 -1.0335 -0.9916 -1.0148 -1.0223 -0.9950 -0.9867 -1.0221 2.1506 1.9234 2.1218 1.9560 1.9382 2.1487 1.9361 2.1209 2.1441 1.9338 2.1416 1.9563 1.9295 1.9271 1.9275 1.9472 0.9375 1.9516 1.9377 1.9195 1.9351 1.9511 1.9271 1.9355 1.9334 1.9300 1.9351 1.9359 1.9354 6.1353 5.1261 6.1367 4.8976 5.0045 6.1331 5.0289 6.1372 6.1277 5.0665 6.1271 4.8985 5.0688 5.0775 5.0804 4.9500 1.4993 4.8969 5.0111 5.1317 5.0554 4.8958 5.0779 5.0315 5.0577 5.0630 5.0352 5.0255 5.0623 2.6716 0.0271 3.3881 0.0318 0.0261 2.6679 0.0252 3.3875 2.6572 0.0312 2.6635 0.0318 0.0318 0.0322 0.0324 0.0296 10.5566 0.0313 0.0255 0.0247 0.0311 0.0312 0.0286 0.0247 0.0237 0.0293 0.0246 0.0253 0.0244 14.0307 0.0000 14.0273 0.0000 0.0000 14.0307 0.0000 14.0272 14.0306 0.0000 14.0308 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 Ta O W O O Ta O W Ta O Ta O O O O O As O O O O O O O O O O O O 2.254562 -1.096866 2.401083 -0.930130 -1.050958 2.252244 -1.076813 2.396726 2.262996 -1.028051 2.235180 -0.930512 -1.095365 -1.091140 -1.092954 -1.088366 2.275420 -0.939185 -1.058771 -1.102764 -1.025814 -0.939054 -1.041370 -1.082019 -1.115841 -1.036680 -1.085348 -1.072768 -1.097443 1.835051 -0.914873 1.918410 -0.826041 -0.960914 1.829052 -0.989778 1.915433 1.840044 -0.850981 1.814753 -0.825839 -0.819391 -0.816390 -0.810929 -0.965285 1.777973 -0.846496 -0.994168 -0.860194 -0.850177 -0.848231 -0.814023 -1.023462 -1.065118 -0.808720 -1.030226 -0.988297 -1.021180 1.951838 -0.982282 2.022268 -0.821537 -0.985316 1.941315 -1.013815 2.013174 1.947007 -0.897823 1.954752 -0.821265 -0.898034 -0.895477 -0.900238 -0.957512 1.823580 -0.851992 -0.993252 -0.943750 -0.891811 -0.854739 -0.891370 -1.024491 -1.083738 -0.880078 -1.029651 -1.010304 -1.025457 -10.62785659 -1.64098318 -7.99159686 13.39812606 -19.84666131 -79.32591007 -102.86446737 16.94388556 87.76510742 2.90277576 -188.0045 240.2932 -6.1354 -247.5055 -64.4951 -265.8472 Jun19-2024 17:34:06 Nodes: 1 Procs: 1 Jun19-2024 17:34:09 Nodes: 1 Procs: 1 0 Jun19-2024 17:34:14 Nodes: 1 Procs: 1 Jun19-2024 17:34:18 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:34:23 Nodes: 1 Procs: 1 Jun19-2024 17:34:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:34:31 Nodes: 1 Procs: 1 Jun19-2024 17:34:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 17:34:38 Nodes: 1 Procs: 5 *** (NO TITLE) *** -7 -9.58541231 -9.74329454 -9.74993417 -9.75360540 -9.75519311 -9.75683899 -9.75772964 -9.75862856 -9.75940546 -9.76012560 -9.76059562 -9.76108069 -9.76135130 -9.76181963 -9.76220689 -9.76248392 -9.76274162 -9.76308632 -9.76338641 -9.76355437 -9.76369670 -9.76407146 -9.74509862 -9.76047779 -9.76469396 -9.76414187 -9.76524178 -9.76576829 -9.76611051 -9.76636026 -9.76658214 -9.76681802 -9.76700911 -9.76724178 -9.76741376 -9.76758676 -9.76774007 -9.76788593 -9.76798918 -9.76810867 -9.76822048 -9.76834935 -9.76847821 -9.76857073 -9.76868524 -9.76881245 -9.76890300 -9.76898605 -9.76908065 -9.76917239 -9.76926817 -9.76929338 -9.76937575 -9.76944714 -9.76947435 -9.76950221 -9.76954542 -9.76957550 -9.76959936 -9.76961676 -9.76963220 -9.76964107 -9.76962958 -9.76963678 -9.76966895 -9.76968524 -9.76969825 -9.76970643 GEOMETRY CONVERGED