ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 14:07:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.39 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 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 14:07:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.03 1.43 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 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 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 0 Apr15-2024 14:07:06 Nodes: 1 Procs: 1 Apr15-2024 14:07:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 14:07:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 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 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 0 Apr15-2024 14:07:06 Nodes: 1 Procs: 1 Apr15-2024 14:07:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 14:07:08 Nodes: 1 Procs: 1 Apr15-2024 14:07:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 14:07:09 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.42 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 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 0 Apr15-2024 14:07:06 Nodes: 1 Procs: 1 Apr15-2024 14:07:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 14:07:08 Nodes: 1 Procs: 1 Apr15-2024 14:07:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 14:07:09 Nodes: 1 Procs: 1 Apr15-2024 14:07:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 14:07:12 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 724.6213000000004 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33.836358 46.765276 26.188080 50.702847 1312.977317 941.954754 1494.981320 757.278093 473.865808 0.247032 369.041767 222.906349 434.395777 2025.699852 829.780595 677.022106 3236.528283 733.179871 5443.054834 686.029345 49.474690 3135.169931 6784.054003 5468.315426 2871.241488 689.386094 2096.956510 1270.979372 1974.570159 66.858222 1102.246473 334.161097 676.888076 2996.974586 104.707034 0.858814 7.867092 5.166545 6.011199 2.988986 2.312939 12.540601 1.333436 1.997150 1.221450 2.500296 65.044886 49.487924 90.903545 48.724119 31.441184 0.017648 27.364565 17.431725 34.298154 161.306493 69.077361 63.866434 360.174399 87.296514 695.541883 99.114569 7.219854 490.808877 1160.919416 951.315891 554.467227 136.362135 444.833745 270.197756 420.554118 14.707906 250.515681 76.290854 194.889353 2198.968833 96.621711 1.000000 298.150000 5598.9907 9055.4402 13173.6673 1 NOSYM 298.15 45.630 34.856 62.912 143.399 0.889 0.889 43.560 45.338 2.981 2.981 55.172 61.134 724.6213000000004 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8 9 10 11 12 13 14 15 16 74 74 73 8 8 8 8 8 8 8 8 8 8 8 1 1 3.712834 3.580192 7.247479 7.050821 3.892164 9.629475 4.809858 1.581629 9.650122 2.855837 3.155948 5.764526 8.764976 3.560300 9.352020 6.572892 2.240716 10.456591 3.749352 1.474041 11.111668 6.925402 5.055769 10.942754 2.725531 4.820602 8.010301 5.281679 3.472823 8.753238 7.028787 5.163622 8.024291 3.438396 1.937706 8.170524 5.169995 4.434940 6.296275 5.319174 -0.087616 9.158690 5.918453 4.705149 6.923584 7.940310 5.304613 7.704957 1 3 -3 3.712834 3.580192 7.247479 Rho 0.4361417E+07 3,-3 2 3 -3 7.050821 3.892164 9.629475 Rho 0.4361416E+07 3,-3 3 3 -3 4.809858 1.581629 9.650122 Rho 0.3882648E+07 3,-3 4 3 -3 2.855837 3.155948 5.764526 Rho 0.3192145E+03 3,-3 5 3 -3 8.764976 3.560300 9.352020 Rho 0.3192177E+03 3,-3 6 3 -3 6.572892 2.240716 10.456591 Rho 0.3189218E+03 3,-3 7 3 -3 3.749352 1.474041 11.111668 Rho 0.3190821E+03 3,-3 8 3 -3 6.925402 5.055769 10.942754 Rho 0.3192293E+03 3,-3 9 3 -3 2.725531 4.820602 8.010301 Rho 0.3192235E+03 3,-3 10 3 -3 5.281679 3.472823 8.753238 Rho 0.3187799E+03 3,-3 11 3 -3 7.028787 5.163622 8.024291 Rho 0.3186859E+03 3,-3 12 3 -3 3.438396 1.937706 8.170524 Rho 0.3189037E+03 3,-3 13 3 -3 5.169995 4.434940 6.296275 Rho 0.3187211E+03 3,-3 14 3 -3 5.319174 -0.087616 9.158690 Rho 0.3190742E+03 3,-3 15 3 -3 5.918453 4.705149 6.923584 Rho 0.4251567E+00 3,-3 16 3 -3 7.940310 5.304613 7.704957 Rho 0.4756131E+00 3,-3 17 3 -1 3.253438 3.349839 6.446292 Rho 0.2262523E+00 |GRAD(Rho)| 0.1303318E-13 GRAD(Rho)x 0.1445025E-14 GRAD(Rho)y -0.7584021E-14 GRAD(Rho)z 0.1050039E-13 Laplacian 0.8712783E+00 (-1/4)Del**2(Rho)) -0.2178196E+00 Diamond 0.2849110E+01 Metallicity 0.6644229E+01 Ellipticity 0.2347420E-01 Gb(Abramov) 0.3864202E+00 Vb(Abramov) -0.5550209E+00 Hb(Abramov) -0.1686007E+00 Ex_ueg -0.1018222E+00 Ec_ueg -0.1349395E-01 Delta_ex -0.1035420E+00 Delta_ec 0.1936416E-01 Delta_et -0.2666736E+00 Pxc 0.7545763E+01 Qxc -0.5347096E+01 3,-1 18 3 -1 3.177762 4.251260 7.659416 Rho 0.2307008E+00 |GRAD(Rho)| 0.4146418E-15 GRAD(Rho)x 0.3247186E-16 GRAD(Rho)y -0.1372058E-15 GRAD(Rho)z -0.3899333E-15 Laplacian 0.8226729E+00 (-1/4)Del**2(Rho)) -0.2056682E+00 Diamond 0.2795617E+01 Metallicity 0.7268883E+01 Ellipticity 0.3190723E-02 Gb(Abramov) 0.3862752E+00 Vb(Abramov) -0.5668822E+00 Hb(Abramov) -0.1806070E+00 Ex_ueg -0.1045002E+00 Ec_ueg -0.1379865E-01 Delta_ex -0.9849617E-01 Delta_ec 0.1859799E-01 Delta_et -0.2581060E+00 Pxc 0.7573217E+01 Qxc -0.5296067E+01 3,-1 19 3 -1 5.057421 2.570373 9.184695 Rho 0.8743686E-01 |GRAD(Rho)| 0.8083938E-15 GRAD(Rho)x -0.1758508E-15 GRAD(Rho)y -0.7545979E-15 GRAD(Rho)z 0.2305624E-15 Laplacian 0.3532487E+00 (-1/4)Del**2(Rho)) -0.8831217E-01 Diamond 0.3733921E+00 Metallicity 0.3360136E+01 Ellipticity 0.1250099E+00 Gb(Abramov) 0.1083316E+00 Vb(Abramov) -0.1283510E+00 Hb(Abramov) -0.2001943E-01 Ex_ueg -0.2866231E-01 Ec_ueg -0.4570530E-02 Delta_ex -0.3337120E-01 Delta_ec 0.1013367E-01 Delta_et -0.1224320E+00 Pxc 0.6271112E+01 Qxc -0.3293100E+01 3,-1 20 3 +1 4.433114 2.586622 8.601982 Rho 0.3757362E-01 |GRAD(Rho)| 0.5382716E-13 GRAD(Rho)x 0.1125287E-13 GRAD(Rho)y -0.3825533E-13 GRAD(Rho)z 0.3615613E-13 Laplacian 0.1487416E+00 (-1/4)Del**2(Rho)) -0.3718541E-01 Diamond 0.2857811E-01 Metallicity 0.1952776E+01 Ellipticity -0.2998043E+01 Gb(Abramov) 0.3689274E-01 Vb(Abramov) -0.3660006E-01 Hb(Abramov) 0.2926744E-03 Ex_ueg -0.9294567E-02 Ec_ueg -0.1740486E-02 Delta_ex -0.9979331E-02 Delta_ec 0.1900595E-02 Delta_et -0.1838300E-01 Pxc 0.5340213E+01 Qxc -0.5250634E+01 3,+1 21 3 +1 5.740592 2.659323 9.591071 Rho 0.3940115E-01 |GRAD(Rho)| 0.2954026E-14 GRAD(Rho)x -0.1744750E-14 GRAD(Rho)y -0.2368398E-14 GRAD(Rho)z 0.2698327E-15 Laplacian 0.1565546E+00 (-1/4)Del**2(Rho)) -0.3913866E-01 Diamond 0.2624416E-01 Metallicity 0.2008146E+01 Ellipticity -0.1938775E+01 Gb(Abramov) 0.3919180E-01 Vb(Abramov) -0.3924494E-01 Hb(Abramov) -0.5313896E-04 Ex_ueg -0.9902166E-02 Ec_ueg -0.1837983E-02 Delta_ex -0.1029732E-01 Delta_ec 0.1378109E-02 Delta_et -0.1329529E-01 Pxc 0.5387518E+01 Qxc -0.7472065E+01 3,+1 22 3 -1 4.544805 3.530342 8.025108 Rho 0.7926523E-01 |GRAD(Rho)| 0.6694081E-15 GRAD(Rho)x -0.5195497E-15 GRAD(Rho)y -0.7534782E-17 GRAD(Rho)z -0.4220409E-15 Laplacian 0.3229466E+00 (-1/4)Del**2(Rho)) -0.8073664E-01 Diamond 0.2959161E+00 Metallicity 0.3120952E+01 Ellipticity 0.2756679E-01 Gb(Abramov) 0.9582028E-01 Vb(Abramov) -0.1109039E+00 Hb(Abramov) -0.1508364E-01 Ex_ueg -0.2514753E-01 Ec_ueg -0.4087204E-02 Delta_ex -0.2966800E-01 Delta_ec 0.9155959E-02 Delta_et -0.1080234E+00 Pxc 0.6152747E+01 Qxc -0.3240294E+01 3,-1 23 3 -1 6.983557 4.521757 10.340148 Rho 0.2309226E+00 |GRAD(Rho)| 0.2431306E-14 GRAD(Rho)x 0.8743413E-16 GRAD(Rho)y -0.1718298E-14 GRAD(Rho)z -0.1717864E-14 Laplacian 0.8252498E+00 (-1/4)Del**2(Rho)) -0.2063125E+00 Diamond 0.2801535E+01 Metallicity 0.7257804E+01 Ellipticity 0.1482105E-01 Gb(Abramov) 0.3871042E+00 Vb(Abramov) -0.5678959E+00 Hb(Abramov) -0.1807917E+00 Ex_ueg -0.1046342E+00 Ec_ueg -0.1381388E-01 Delta_ex -0.9879525E-01 Delta_ec 0.1859018E-01 Delta_et -0.2577568E+00 Pxc 0.7574572E+01 Qxc -0.5314379E+01 3,-1 24 3 -1 7.054833 4.552141 8.780529 Rho 0.1129316E+00 |GRAD(Rho)| 0.8840951E-13 GRAD(Rho)x 0.7158296E-13 GRAD(Rho)y 0.5139529E-13 GRAD(Rho)z -0.7116622E-14 Laplacian 0.4168878E+00 (-1/4)Del**2(Rho)) -0.1042220E+00 Diamond 0.6160227E+00 Metallicity 0.4361341E+01 Ellipticity 0.1185919E+00 Gb(Abramov) 0.1452392E+00 Vb(Abramov) -0.1862565E+00 Hb(Abramov) -0.4101726E-01 Ex_ueg -0.4031555E-01 Ec_ueg -0.6114853E-02 Delta_ex -0.4203168E-01 Delta_ec 0.1171910E-01 Delta_et -0.1496009E+00 Pxc 0.6593053E+01 Qxc -0.3586595E+01 3,-1 25 3 -1 6.279310 4.848840 7.271641 Rho 0.5460653E-01 |GRAD(Rho)| 0.1046128E-13 GRAD(Rho)x 0.6204875E-14 GRAD(Rho)y 0.6742151E-14 GRAD(Rho)z -0.5047898E-14 Laplacian 0.1357377E+00 (-1/4)Del**2(Rho)) -0.3393443E-01 Diamond 0.1322245E+00 Metallicity 0.3990129E+01 Ellipticity 0.4436644E-01 Gb(Abramov) 0.4519008E-01 Vb(Abramov) -0.5644572E-01 Hb(Abramov) -0.1125565E-01 Ex_ueg -0.1530069E-01 Ec_ueg -0.2671044E-02 Delta_ex -0.1351898E-01 Delta_ec 0.7781391E-02 Delta_et -0.8530961E-01 Pxc 0.5728356E+01 Qxc -0.1737347E+01 3,-1 26 3 -1 4.093032 1.781533 8.869913 Rho 0.1081157E+00 |GRAD(Rho)| 0.1711618E-12 GRAD(Rho)x -0.1135097E-12 GRAD(Rho)y 0.3184085E-13 GRAD(Rho)z -0.1240890E-12 Laplacian 0.4385703E+00 (-1/4)Del**2(Rho)) -0.1096426E+00 Diamond 0.6217366E+00 Metallicity 0.3855274E+01 Ellipticity 0.4768771E-01 Gb(Abramov) 0.1435454E+00 Vb(Abramov) -0.1774482E+00 Hb(Abramov) -0.3390284E-01 Ex_ueg -0.3803967E-01 Ec_ueg -0.5819242E-02 Delta_ex -0.4387411E-01 Delta_ec 0.1263692E-01 Delta_et -0.1602271E+00 Pxc 0.6536878E+01 Qxc -0.3471900E+01 3,-1 27 3 -1 4.239768 1.522940 10.435879 Rho 0.2027582E+00 |GRAD(Rho)| 0.2368933E-13 GRAD(Rho)x 0.1404757E-13 GRAD(Rho)y 0.1558832E-14 GRAD(Rho)z -0.1901105E-13 Laplacian 0.7524879E+00 (-1/4)Del**2(Rho)) -0.1881220E+00 Diamond 0.2178615E+01 Metallicity 0.6408324E+01 Ellipticity 0.1679507E-01 Gb(Abramov) 0.3263391E+00 Vb(Abramov) -0.4645562E+00 Hb(Abramov) -0.1382171E+00 Ex_ueg -0.8797441E-01 Ec_ueg -0.1190281E-01 Delta_ex -0.8707506E-01 Delta_ec 0.1751292E-01 Delta_et -0.2405699E+00 Pxc 0.7391063E+01 Qxc -0.4972047E+01 3,-1 28 3 -1 4.499434 4.032844 6.763487 Rho 0.1474466E+00 |GRAD(Rho)| 0.4745808E-15 GRAD(Rho)x -0.3902857E-15 GRAD(Rho)y -0.2573218E-15 GRAD(Rho)z -0.8178950E-16 Laplacian 0.5376978E+00 (-1/4)Del**2(Rho)) -0.1344245E+00 Diamond 0.1092388E+01 Metallicity 0.5273914E+01 Ellipticity 0.1157986E+00 Gb(Abramov) 0.2077735E+00 Vb(Abramov) -0.2811225E+00 Hb(Abramov) -0.7334902E-01 Ex_ueg -0.5753051E-01 Ec_ueg -0.8280263E-02 Delta_ex -0.5775539E-01 Delta_ec 0.1415541E-01 Delta_et -0.1890049E+00 Pxc 0.6947909E+01 Qxc -0.4080093E+01 3,-1 29 3 -1 7.731809 5.270802 7.780031 Rho 0.3397935E+00 |GRAD(Rho)| 0.6290838E-13 GRAD(Rho)x 0.3080129E-13 GRAD(Rho)y 0.1235957E-13 GRAD(Rho)z -0.5344142E-13 Laplacian -0.1701787E+01 (-1/4)Del**2(Rho)) 0.4254467E+00 Diamond 0.6409721E+01 Metallicity -0.6699873E+01 Ellipticity 0.7585653E-02 Gb(Abramov) 0.1914420E+00 Vb(Abramov) -0.8083306E+00 Hb(Abramov) -0.6168886E+00 Ex_ueg -0.1751211E+00 Ec_ueg -0.2161160E-01 Delta_ex 0.1734405E+00 Delta_ec 0.5949175E-01 Delta_et -0.1446901E+01 Pxc 0.8103106E+01 Qxc 0.2915371E+01 3,-1 30 3 -1 6.120783 3.677082 9.153802 Rho 0.1188596E+00 |GRAD(Rho)| 0.1759536E-15 GRAD(Rho)x -0.5187907E-16 GRAD(Rho)y 0.1320626E-15 GRAD(Rho)z 0.1040563E-15 Laplacian 0.4653142E+00 (-1/4)Del**2(Rho)) -0.1163286E+00 Diamond 0.7054207E+00 Metallicity 0.4255239E+01 Ellipticity 0.8164334E-01 Gb(Abramov) 0.1600533E+00 Vb(Abramov) -0.2037781E+00 Hb(Abramov) -0.4372478E-01 Ex_ueg -0.4316159E-01 Ec_ueg -0.6481032E-02 Delta_ex -0.4713201E-01 Delta_ec 0.1230299E-01 Delta_et -0.1575721E+00 Pxc 0.6659679E+01 Qxc -0.3830938E+01 3,-1 31 3 +1 5.860733 4.293938 7.773084 Rho 0.1549185E-01 |GRAD(Rho)| 0.1007956E-14 GRAD(Rho)x 0.8142481E-15 GRAD(Rho)y 0.5130311E-15 GRAD(Rho)z 0.2996227E-15 Laplacian 0.7255289E-01 (-1/4)Del**2(Rho)) -0.1813822E-01 Diamond 0.4694824E-02 Metallicity 0.9143885E+00 Ellipticity -0.1588747E+01 Gb(Abramov) 0.1485638E-01 Vb(Abramov) -0.1157454E-01 Hb(Abramov) 0.3281844E-02 Ex_ueg -0.2852263E-02 Ec_ueg -0.6230730E-03 Delta_ex -0.3933572E-02 Delta_ec 0.1149261E-02 Delta_et -0.9031104E-02 Pxc 0.4577735E+01 Qxc -0.3422698E+01 3,+1 32 3 -1 5.737191 1.937633 10.069385 Rho 0.1085333E+00 |GRAD(Rho)| 0.2469133E-15 GRAD(Rho)x -0.1955901E-15 GRAD(Rho)y 0.1063873E-16 GRAD(Rho)z 0.1503246E-15 Laplacian 0.4386132E+00 (-1/4)Del**2(Rho)) -0.1096533E+00 Diamond 0.6216652E+00 Metallicity 0.3879742E+01 Ellipticity 0.5457262E-01 Gb(Abramov) 0.1440066E+00 Vb(Abramov) -0.1783599E+00 Hb(Abramov) -0.3435332E-01 Ex_ueg -0.3823568E-01 Ec_ueg -0.5844804E-02 Delta_ex -0.4387134E-01 Delta_ec 0.1254453E-01 Delta_et -0.1590659E+00 Pxc 0.6541825E+01 Qxc -0.3497249E+01 3,-1 33 3 -1 7.975868 3.712265 9.475072 Rho 0.2253810E+00 |GRAD(Rho)| 0.1751981E-14 GRAD(Rho)x 0.1724424E-14 GRAD(Rho)y -0.1588085E-15 GRAD(Rho)z -0.2656702E-15 Laplacian 0.8435029E+00 (-1/4)Del**2(Rho)) -0.2108757E+00 Diamond 0.2767595E+01 Metallicity 0.6819022E+01 Ellipticity 0.2714884E-01 Gb(Abramov) 0.3802449E+00 Vb(Abramov) -0.5496140E+00 Hb(Abramov) -0.1693691E+00 Ex_ueg -0.1012997E+00 Ec_ueg -0.1343440E-01 Delta_ex -0.1002686E+00 Delta_ec 0.1899609E-01 Delta_et -0.2624994E+00 Pxc 0.7540321E+01 Qxc -0.5278382E+01 3,-1 34 3 -1 5.751231 4.644063 6.786308 Rho 0.3031539E+00 |GRAD(Rho)| 0.2106507E-14 GRAD(Rho)x -0.1460900E-14 GRAD(Rho)y -0.9617463E-15 GRAD(Rho)z 0.1173963E-14 Laplacian -0.1508685E+01 (-1/4)Del**2(Rho)) 0.3771712E+00 Diamond 0.5109031E+01 Metallicity -0.6248656E+01 Ellipticity 0.5084943E-02 Gb(Abramov) 0.1413547E+00 Vb(Abramov) -0.6598806E+00 Hb(Abramov) -0.5185259E+00 Ex_ueg -0.1504074E+00 Ec_ueg -0.1891410E-01 Delta_ex 0.1464212E+00 Delta_ec 0.5381482E-01 Delta_et -0.1245214E+01 Pxc 0.7952134E+01 Qxc 0.2720834E+01 3,-1 35 3 -1 3.580121 2.706960 7.746791 Rho 0.1597077E+00 |GRAD(Rho)| 0.6404150E-14 GRAD(Rho)x 0.3258095E-15 GRAD(Rho)y 0.5396887E-14 GRAD(Rho)z -0.3432286E-14 Laplacian 0.5941754E+00 (-1/4)Del**2(Rho)) -0.1485439E+00 Diamond 0.1305136E+01 Metallicity 0.5452240E+01 Ellipticity 0.6200051E-01 Gb(Abramov) 0.2340120E+00 Vb(Abramov) -0.3194802E+00 Hb(Abramov) -0.8546816E-01 Ex_ueg -0.6399601E-01 Ec_ueg -0.9067815E-02 Delta_ex -0.6486697E-01 Delta_ec 0.1495244E-01 Delta_et -0.2010042E+00 Pxc 0.7057489E+01 Qxc -0.4338220E+01 3,-1 36 3 -1 5.083816 0.684849 9.385521 Rho 0.2006263E+00 |GRAD(Rho)| 0.1724446E-14 GRAD(Rho)x -0.3525554E-15 GRAD(Rho)y 0.1432231E-14 GRAD(Rho)z 0.8933826E-15 Laplacian 0.7513387E+00 (-1/4)Del**2(Rho)) -0.1878347E+00 Diamond 0.2145209E+01 Metallicity 0.6306049E+01 Ellipticity 0.2011181E-01 Gb(Abramov) 0.3226389E+00 Vb(Abramov) -0.4574431E+00 Hb(Abramov) -0.1348042E+00 Ex_ueg -0.8674324E-01 Ec_ueg -0.1175994E-01 Delta_ex -0.8668974E-01 Delta_ec 0.1750545E-01 Delta_et -0.2401579E+00 Pxc 0.7376163E+01 Qxc -0.4952156E+01 3,-1 37 3 -1 6.784618 3.011264 10.060349 Rho 0.1584029E+00 |GRAD(Rho)| 0.5657965E-12 GRAD(Rho)x 0.3888910E-12 GRAD(Rho)y -0.1764882E-12 GRAD(Rho)z 0.3711352E-12 Laplacian 0.5976770E+00 (-1/4)Del**2(Rho)) -0.1494192E+00 Diamond 0.1297476E+01 Metallicity 0.5346692E+01 Ellipticity 0.6621070E-01 Gb(Abramov) 0.2327626E+00 Vb(Abramov) -0.3161060E+00 Hb(Abramov) -0.8334337E-01 Ex_ueg -0.6329983E-01 Ec_ueg -0.8983572E-02 Delta_ex -0.6509400E-01 Delta_ec 0.1503065E-01 Delta_et -0.2017373E+00 Pxc 0.7046176E+01 Qxc -0.4330752E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 18 22 35 28 33 37 23 30 24 32 27 19 26 36 25 29 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 16 15 1.764533 1.759341 2.177180 1.903967 1.938737 1.767892 1.907830 1.759093 2.018291 2.047854 2.047700 1.808968 2.145607 2.048636 1.813088 1.629292 0.976077 1.013272 1.764559 1.759385 2.177758 1.904292 1.939560 1.767949 1.908146 1.759113 2.018705 2.048333 2.047880 1.808996 2.145667 2.048913 1.813102 1.630320 0.976165 1.013369 21 21 25 23 23 23 23 21 24 25 24 23 25 25 22 21 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 W W Ta O O O O O O O O O O O H H 2.3210 2.3408 2.0390 -0.8538 -0.8648 -1.0136 -0.9869 -0.8592 -0.8645 -1.1690 -0.8635 -1.0256 -0.8524 -0.9900 0.3274 0.3151 2.1296 2.1258 2.1286 1.9511 1.9522 1.9354 1.9360 1.9552 1.9545 1.9188 1.8774 1.9348 1.8746 1.9356 0.5053 0.5816 6.1317 6.1390 6.1285 4.8715 4.8809 5.0464 5.0257 4.8714 4.8775 5.2192 4.9527 5.0593 4.9466 5.0298 0.1673 0.1033 3.3903 3.3670 2.6729 0.0312 0.0318 0.0319 0.0252 0.0326 0.0325 0.0311 0.0334 0.0315 0.0312 0.0246 0.0000 0.0000 14.0274 14.0274 14.0310 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 W W Ta O O O O O O O O O O O H H 2.419198 2.418265 2.223523 -0.914041 -0.912365 -1.026409 -1.073073 -0.912606 -0.915665 -1.074016 -0.551987 -1.029831 -0.681276 -1.082000 0.034898 0.077384 1.924273 1.905579 1.804058 -0.809236 -0.812197 -0.876127 -0.994103 -0.802651 -0.815939 -0.706603 -0.833895 -0.870062 -0.820930 -1.000717 0.323281 0.385268 2.111303 2.066138 1.905784 -0.864186 -0.840001 -0.922874 -1.005731 -0.815930 -0.821417 -0.869674 -0.953157 -0.932917 -0.772230 -1.009021 0.259629 0.464283 -70.22400686 -39.09776524 -130.62145739 153.36887402 224.43107282 -215.75283100 -738.78376940 489.24864493 -382.71235243 -713.67971775 -95.1410 122.7133 -26.6901 -122.3108 -15.5971 -137.0257 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 Apr15-2024 14:07:05 Nodes: 1 Procs: 1 0 Apr15-2024 14:07:06 Nodes: 1 Procs: 1 Apr15-2024 14:07:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 14:07:08 Nodes: 1 Procs: 1 Apr15-2024 14:07:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 14:07:09 Nodes: 1 Procs: 1 Apr15-2024 14:07:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 14:07:12 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -4.94642686 -4.98844910 -5.01435665 -5.02116705 -5.02531914 -5.02682213 -5.02852344 -5.02925546 -5.02948072 -5.03012100 -5.03050023 -5.03097854 -5.03149381 -5.03191207 -5.03227651 -5.03284891 -5.03373301 -5.03400071 -5.03423418 -5.03446716 -5.03464227 -5.03482655 -5.03514012 -5.03529150 -5.03542045 -5.03546216 -5.03553229 -5.03553737 -5.03554963 -5.03556433 -5.03557139 -5.03556392 -5.03557835 -5.03558277 -5.03558712 -5.03559345 -5.03559198 -5.03559476 -5.03559908 -5.03560160 GEOMETRY CONVERGED