ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 00:58:50 Tantalum (TZP, 4d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.41 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 Apr16-2024 00:58:50 Nodes: 1 Procs: 1 Apr16-2024 00:58:52 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 00:58:53 Tantalum (TZP, 4d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 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 Apr16-2024 00:58:50 Nodes: 1 Procs: 1 Apr16-2024 00:58:52 Nodes: 1 Procs: 1 0 Apr16-2024 00:58:53 Nodes: 1 Procs: 1 Apr16-2024 00:58:53 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 00:58:54 Tantalum (TZP, 4d frozen) 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) 1.33 0.04 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 Apr16-2024 00:58:50 Nodes: 1 Procs: 1 Apr16-2024 00:58:52 Nodes: 1 Procs: 1 0 Apr16-2024 00:58:53 Nodes: 1 Procs: 1 Apr16-2024 00:58:53 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 00:58:54 Nodes: 1 Procs: 1 Apr16-2024 00:58:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 00:58:57 Tantalum (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 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838.142973 885.651155 921.297893 0.000000 0.000000 0.000000 1531.753340 466.943848 814.688644 89.772550 87.575943 328.840004 119.037254 36.094831 1206.568095 1214.432912 1282.044269 246.064995 259.212927 133.186285 280.835269 146.856224 92.214313 151.918751 482.762782 360.326808 12345.071050 3244.768600 3394.634152 4960.219696 2873.620834 2492.003997 2439.548350 120.773712 57.724506 14.163380 0.000000 0.000000 0.000000 7.928976 3.277769 7.801100 1.960745 3.073791 11.905156 4.734291 1.506560 62.690748 76.057388 81.400259 16.016210 17.857200 9.239583 19.562641 10.715869 7.001244 11.613228 43.752924 33.241464 2191.374337 592.248364 621.811169 933.595246 565.260760 519.239551 509.562175 25.372811 12.814480 3.270733 -11.039 -7.688 -6.610 5.242 -0.041 0.039 -0.015 -0.021 -0.038 -0.048 3.263 4.172 -0.00008513 0.00009514 51.484696 91.494824 1.000000 298.150000 2728.8382 21856.1665 23127.4110 1 NOSYM 298.15 45.543 35.577 52.629 133.748 0.889 0.889 25.040 26.817 2.981 2.981 42.419 48.380 705.7298000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nTaTaWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.5476,1.9404,12.2966;3.9609,5.1852,11.1184;4.5244,8.4818,12.7343;3.2237,5.8872,9.627;5.5214,4.4094,10.6501;3.8701,1.3977,13.4541;.9078,1.7036,13.0995;4.3315,6.6183,12.4386;3.0436,9.3473,12.2776;5.8741,9.1246,11.7766;4.85,8.7679,14.4567;2.7556,3.8817,11.8495;2.6258,.922,10.7671;/R:/0/N:6,7,13,4,5,9,10,11,12,8,1,2,3/E:(1,2,3)(4,5)(6,7,8)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.256 -6.134 -5.943 -5.937 -5.768 -5.591 -5.379 -4.982 -4.972 -4.657 -1.022 -0.914 -0.714 -0.085 -0.027 0.197 0.500 0.709 0.796 1.028 A A A A A A A A A A A A A A A A A A A A 0.00000000015080 0.00007940980001 0.00010781784178 1 2 3 4 5 6 7 8 9 10 11 12 13 73 73 74 8 8 8 8 8 8 8 8 8 8 2.547587 1.940395 12.296615 3.960849 5.185156 11.118428 4.524443 8.481758 12.734264 3.223657 5.887177 9.627015 5.521384 4.409401 10.650145 3.870062 1.397727 13.454132 0.907839 1.703648 13.099533 4.331519 6.618301 12.438572 3.043554 9.347321 12.277584 5.874113 9.124608 11.776614 4.849978 8.767941 14.456713 2.755590 3.881658 11.849513 2.625821 0.922004 10.767066 1 3 -3 2.547587 1.940395 12.296615 Rho 0.3882649E+07 3,-3 2 3 -3 3.960849 5.185156 11.118428 Rho 0.3882648E+07 3,-3 3 3 -3 4.524443 8.481758 12.734264 Rho 0.4361417E+07 3,-3 4 3 -3 3.223657 5.887177 9.627015 Rho 0.3190915E+03 3,-3 5 3 -3 5.521384 4.409401 10.650145 Rho 0.3190943E+03 3,-3 6 3 -3 3.870062 1.397727 13.454132 Rho 0.3190082E+03 3,-3 7 3 -3 0.907839 1.703648 13.099533 Rho 0.3190066E+03 3,-3 8 3 -3 4.331519 6.618301 12.438572 Rho 0.3187490E+03 3,-3 9 3 -3 3.043554 9.347321 12.277584 Rho 0.3191758E+03 3,-3 10 3 -3 5.874113 9.124608 11.776614 Rho 0.3191761E+03 3,-3 11 3 -3 4.849978 8.767941 14.456713 Rho 0.3191736E+03 3,-3 12 3 -3 2.755590 3.881658 11.849513 Rho 0.3187574E+03 3,-3 13 3 -3 2.625821 0.922004 10.767066 Rho 0.3190094E+03 3,-3 14 3 -1 3.255395 1.646956 12.917174 Rho 0.1869786E+00 |GRAD(Rho)| 0.4970336E-15 GRAD(Rho)x -0.3413611E-15 GRAD(Rho)y 0.4293441E-16 GRAD(Rho)z -0.3587083E-15 Laplacian 0.7061100E+00 (-1/4)Del**2(Rho)) -0.1765275E+00 Diamond 0.1850637E+01 Metallicity 0.5966603E+01 Ellipticity 0.1074273E-01 Gb(Abramov) 0.2932299E+00 Vb(Abramov) -0.4099323E+00 Hb(Abramov) -0.1167024E+00 Ex_ueg -0.7896612E-01 Ec_ueg -0.1085138E-01 Delta_ex -0.8001035E-01 Delta_ec 0.1674515E-01 Delta_et -0.2282519E+00 Pxc 0.7277059E+01 Qxc -0.4778120E+01 3,-1 15 3 -1 4.799467 4.767783 10.864083 Rho 0.2050483E+00 |GRAD(Rho)| 0.1198794E-13 GRAD(Rho)x 0.5327227E-14 GRAD(Rho)y -0.5041920E-14 GRAD(Rho)z 0.9482107E-14 Laplacian 0.7575617E+00 (-1/4)Del**2(Rho)) -0.1893904E+00 Diamond 0.2225089E+01 Metallicity 0.6485677E+01 Ellipticity 0.1273077E-01 Gb(Abramov) 0.3309811E+00 Vb(Abramov) -0.4725718E+00 Hb(Abramov) -0.1415907E+00 Ex_ueg -0.8930172E-01 Ec_ueg -0.1205656E-01 Delta_ex -0.8792756E-01 Delta_ec 0.1759958E-01 Delta_et -0.2420497E+00 Pxc 0.7406900E+01 Qxc -0.4996004E+01 3,-1 16 3 -1 3.725676 8.950993 12.488331 Rho 0.2209502E+00 |GRAD(Rho)| 0.1577418E-13 GRAD(Rho)x 0.1329698E-13 GRAD(Rho)y -0.7519430E-14 GRAD(Rho)z 0.3933594E-14 Laplacian 0.8094307E+00 (-1/4)Del**2(Rho)) -0.2023577E+00 Diamond 0.2589786E+01 Metallicity 0.6874758E+01 Ellipticity 0.8748441E-02 Gb(Abramov) 0.3667651E+00 Vb(Abramov) -0.5311726E+00 Hb(Abramov) -0.1644075E+00 Ex_ueg -0.9865313E-01 Ec_ueg -0.1313220E-01 Delta_ex -0.9570511E-01 Delta_ec 0.1829741E-01 Delta_et -0.2524366E+00 Pxc 0.7512306E+01 Qxc -0.5230529E+01 3,-1 17 3 -1 2.665843 2.965156 12.057538 Rho 0.1162928E+00 |GRAD(Rho)| 0.1085267E-14 GRAD(Rho)x 0.1692033E-16 GRAD(Rho)y 0.1085097E-14 GRAD(Rho)z -0.9147956E-17 Laplacian 0.5141585E+00 (-1/4)Del**2(Rho)) -0.1285396E+00 Diamond 0.7835111E+00 Metallicity 0.3713391E+01 Ellipticity 0.1182146E-01 Gb(Abramov) 0.1652461E+00 Vb(Abramov) -0.2019525E+00 Hb(Abramov) -0.3670644E-01 Ex_ueg -0.4192329E-01 Ec_ueg -0.6322167E-02 Delta_ex -0.5214794E-01 Delta_ec 0.1426935E-01 Delta_et -0.1830242E+00 Pxc 0.6631158E+01 Qxc -0.3654542E+01 3,-1 18 3 -1 5.252867 8.830858 12.218078 Rho 0.2207551E+00 |GRAD(Rho)| 0.4412939E-14 GRAD(Rho)x -0.3325899E-14 GRAD(Rho)y -0.1957527E-14 GRAD(Rho)z 0.2140215E-14 Laplacian 0.8085987E+00 (-1/4)Del**2(Rho)) -0.2021497E+00 Diamond 0.2584067E+01 Metallicity 0.6871709E+01 Ellipticity 0.9037078E-02 Gb(Abramov) 0.3662854E+00 Vb(Abramov) -0.5304212E+00 Hb(Abramov) -0.1641357E+00 Ex_ueg -0.9853702E-01 Ec_ueg -0.1311892E-01 Delta_ex -0.9558305E-01 Delta_ec 0.1827992E-01 Delta_et -0.2521700E+00 Pxc 0.7511060E+01 Qxc -0.5228854E+01 3,-1 19 3 -1 1.669319 1.810532 12.727229 Rho 0.1861006E+00 |GRAD(Rho)| 0.2858467E-15 GRAD(Rho)x 0.2408555E-15 GRAD(Rho)y 0.3459960E-16 GRAD(Rho)z 0.1499994E-15 Laplacian 0.7029628E+00 (-1/4)Del**2(Rho)) -0.1757407E+00 Diamond 0.1829626E+01 Metallicity 0.5946487E+01 Ellipticity 0.1283202E-01 Gb(Abramov) 0.2913338E+00 Vb(Abramov) -0.4069269E+00 Hb(Abramov) -0.1155931E+00 Ex_ueg -0.7847214E-01 Ec_ueg -0.1079329E-01 Delta_ex -0.7954107E-01 Delta_ec 0.1665984E-01 Delta_et -0.2268881E+00 Pxc 0.7270455E+01 Qxc -0.4774418E+01 3,-1 20 3 -1 3.325955 4.483236 11.504626 Rho 0.1461126E+00 |GRAD(Rho)| 0.1384970E-14 GRAD(Rho)x 0.6898507E-15 GRAD(Rho)y 0.1111822E-14 GRAD(Rho)z -0.4539826E-15 Laplacian 0.6162135E+00 (-1/4)Del**2(Rho)) -0.1540534E+00 Diamond 0.1217767E+01 Metallicity 0.4532745E+01 Ellipticity 0.1001798E-01 Gb(Abramov) 0.2190830E+00 Vb(Abramov) -0.2841127E+00 Hb(Abramov) -0.6502966E-01 Ex_ueg -0.5683753E-01 Ec_ueg -0.8195130E-02 Delta_ex -0.6583077E-01 Delta_ec 0.1587998E-01 Delta_et -0.2109288E+00 Pxc 0.6935526E+01 Qxc -0.4145519E+01 3,-1 21 3 -1 4.156223 5.952483 11.809612 Rho 0.1211855E+00 |GRAD(Rho)| 0.3518075E-09 GRAD(Rho)x 0.6552671E-10 GRAD(Rho)y 0.2570058E-09 GRAD(Rho)z 0.2311337E-09 Laplacian 0.5410589E+00 (-1/4)Del**2(Rho)) -0.1352647E+00 Diamond 0.8672636E+00 Metallicity 0.3779664E+01 Ellipticity 0.2852302E-02 Gb(Abramov) 0.1753857E+00 Vb(Abramov) -0.2155067E+00 Hb(Abramov) -0.4012096E-01 Ex_ueg -0.4429140E-01 Ec_ueg -0.6625385E-02 Delta_ex -0.5542534E-01 Delta_ec 0.1489479E-01 Delta_et -0.1925109E+00 Pxc 0.6685105E+01 Qxc -0.3721121E+01 3,-1 22 3 -1 4.700319 8.638609 13.663832 Rho 0.2203474E+00 |GRAD(Rho)| 0.1705902E-13 GRAD(Rho)x -0.2975051E-14 GRAD(Rho)y -0.3590878E-14 GRAD(Rho)z -0.1640929E-13 Laplacian 0.8049163E+00 (-1/4)Del**2(Rho)) -0.2012291E+00 Diamond 0.2562932E+01 Metallicity 0.6881913E+01 Ellipticity 0.1041900E-01 Gb(Abramov) 0.3649595E+00 Vb(Abramov) -0.5286900E+00 Hb(Abramov) -0.1637305E+00 Ex_ueg -0.9829447E-01 Ec_ueg -0.1309118E-01 Delta_ex -0.9508047E-01 Delta_ec 0.1816736E-01 Delta_et -0.2504374E+00 Pxc 0.7508451E+01 Qxc -0.5233588E+01 3,-1 23 3 -1 2.589085 1.392133 11.478248 Rho 0.1870240E+00 |GRAD(Rho)| 0.1393996E-14 GRAD(Rho)x -0.1163823E-15 GRAD(Rho)y 0.1052164E-14 GRAD(Rho)z 0.9069893E-15 Laplacian 0.7063493E+00 (-1/4)Del**2(Rho)) -0.1765873E+00 Diamond 0.1851785E+01 Metallicity 0.5966995E+01 Ellipticity 0.1098738E-01 Gb(Abramov) 0.2933408E+00 Vb(Abramov) -0.4100943E+00 Hb(Abramov) -0.1167535E+00 Ex_ueg -0.7899168E-01 Ec_ueg -0.1085438E-01 Delta_ex -0.8004225E-01 Delta_ec 0.1674948E-01 Delta_et -0.2283153E+00 Pxc 0.7277400E+01 Qxc -0.4778789E+01 3,-1 24 3 -1 3.565904 5.561236 10.314797 Rho 0.2044375E+00 |GRAD(Rho)| 0.2830920E-10 GRAD(Rho)x -0.1155589E-10 GRAD(Rho)y 0.1101024E-10 GRAD(Rho)z -0.2338048E-10 Laplacian 0.7548931E+00 (-1/4)Del**2(Rho)) -0.1887233E+00 Diamond 0.2207687E+01 Metallicity 0.6476326E+01 Ellipticity 0.1315650E-01 Gb(Abramov) 0.3295211E+00 Vb(Abramov) -0.4703189E+00 Hb(Abramov) -0.1407978E+00 Ex_ueg -0.8894725E-01 Ec_ueg -0.1201552E-01 Delta_ex -0.8754019E-01 Delta_ec 0.1753288E-01 Delta_et -0.2410098E+00 Pxc 0.7402693E+01 Qxc -0.4992915E+01 3,-1 25 3 -1 4.419514 7.490687 12.567631 Rho 0.1553124E+00 |GRAD(Rho)| 0.9657326E-15 GRAD(Rho)x -0.1701079E-15 GRAD(Rho)y -0.9385938E-15 GRAD(Rho)z 0.1508125E-15 Laplacian 0.6469203E+00 (-1/4)Del**2(Rho)) -0.1617301E+00 Diamond 0.1361418E+01 Metallicity 0.4780124E+01 Ellipticity 0.1281120E-01 Gb(Abramov) 0.2366684E+00 Vb(Abramov) -0.3116066E+00 Hb(Abramov) -0.7493827E-01 Ex_ueg -0.6165853E-01 Ec_ueg -0.8784445E-02 Delta_ex -0.7001887E-01 Delta_ec 0.1617800E-01 Delta_et -0.2161560E+00 Pxc 0.7019057E+01 Qxc -0.4328029E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 14 19 17 23 24 15 21 20 25 16 18 22 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 13 4 5 8 12 8 9 10 11 1.839368 1.841060 2.002914 1.839229 1.805713 1.804537 1.983452 1.919959 1.896609 1.775046 1.775375 1.776149 1.839399 1.841097 2.003058 1.839263 1.805768 1.804592 1.983669 1.920124 1.896728 1.775084 1.775414 1.776195 22 22 25 22 22 23 23 23 23 22 23 23 1 2 3 4 5 6 7 8 9 10 11 12 13 Ta Ta W O O O O O O O O O O 1.8571 2.0778 2.2010 -0.9969 -0.9964 -1.0756 -1.0667 -1.0789 -0.9160 -0.9167 -0.9131 -1.0998 -1.0758 2.1376 2.1168 2.1134 1.9405 1.9408 1.9304 1.9311 1.9270 1.9518 1.9518 1.9516 1.9242 1.9305 6.2321 6.1530 6.2082 5.0304 5.0295 5.1227 5.1133 5.1249 4.9335 4.9342 4.9310 5.1508 5.1228 2.7442 2.6227 3.4515 0.0260 0.0261 0.0225 0.0223 0.0270 0.0307 0.0307 0.0305 0.0247 0.0225 14.0290 14.0297 14.0260 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 Ta Ta W O O O O O O O O O O 2.138696 2.214573 2.335771 -1.068069 -1.067529 -1.166445 -1.167463 -1.050283 -0.968178 -0.968756 -0.967355 -1.099410 -1.165551 1.792801 1.825099 1.899707 -0.986798 -0.980039 -1.090232 -1.099748 -0.814239 -0.862255 -0.863506 -0.864139 -0.866880 -1.089770 2.321687 1.882893 2.450224 -0.998990 -0.991858 -1.222758 -1.227614 -0.990980 -0.996638 -0.995185 -0.994339 -1.016018 -1.220425 -67.64570461 -85.24514861 -229.90411182 254.35915031 1046.49648461 -394.65000935 -898.03560235 706.37485397 -1139.80398891 -1752.87133858 -76.8982 111.7518 -19.8365 -114.3931 -25.7617 -125.1376 Apr16-2024 00:58:50 Nodes: 1 Procs: 1 Apr16-2024 00:58:52 Nodes: 1 Procs: 1 0 Apr16-2024 00:58:53 Nodes: 1 Procs: 1 Apr16-2024 00:58:53 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 00:58:54 Nodes: 1 Procs: 1 Apr16-2024 00:58:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 00:58:57 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -4.54512552 -4.59530223 -4.59824229 -4.59873986 -4.59883966 -4.59889101 -4.59891872 -4.59894292 -4.59892132 -4.59894354 -4.59893191 -4.59892357 -4.59890252 -4.59891438 -4.59892710 -4.59891636 -4.59886928 -4.59883902 -4.59882740 -4.59871616 -4.59883426 -4.59877509 -4.59876899 -4.59871473 -4.59874760 -4.59876450 -4.59876423 -4.59872615 -4.59872454 -4.59871148 -4.59871356 -4.59871455 -4.59869936 -4.59876905 -4.59872241 GEOMETRY CONVERGED