ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:11 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 4.06 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 11:39:11 Nodes: 1 Procs: 1 Jun19-2024 11:39:12 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.03 1.77 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 11:39:11 Nodes: 1 Procs: 1 Jun19-2024 11:39:12 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:17 Nodes: 1 Procs: 1 Jun19-2024 11:39:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.06 3.65 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 11:39:11 Nodes: 1 Procs: 1 Jun19-2024 11:39:12 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:17 Nodes: 1 Procs: 1 Jun19-2024 11:39:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:21 Nodes: 1 Procs: 1 Jun19-2024 11:39:24 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.05 2.84 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 11:39:11 Nodes: 1 Procs: 1 Jun19-2024 11:39:12 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:17 Nodes: 1 Procs: 1 Jun19-2024 11:39:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:21 Nodes: 1 Procs: 1 Jun19-2024 11:39:24 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:39:27 Nodes: 1 Procs: 1 Jun19-2024 11:39:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:33 Hydrogen (TZP) c10-4 c10-4 c10-4 c10-4 c10-4 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.05 1.23 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 11:39:11 Nodes: 1 Procs: 1 Jun19-2024 11:39:12 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:17 Nodes: 1 Procs: 1 Jun19-2024 11:39:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:21 Nodes: 1 Procs: 1 Jun19-2024 11:39:24 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:39:27 Nodes: 1 Procs: 1 Jun19-2024 11:39:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:39:33 Nodes: 1 Procs: 1 Jun19-2024 11:39:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:36 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 831.5417000000003 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257.693250 209.775013 111.274280 197.059230 578.406090 1.000000 298.150000 10577.9363 10774.9068 11464.6974 1 NOSYM 298.15 46.036 35.523 76.807 158.366 0.889 0.889 44.065 45.842 2.981 2.981 66.613 72.575 831.5417000000003 AuxInfo=1/0/N:14,17,13,15,16;1;2;5;7;8;9;10;11;12;4;3;6/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOWTaOWO1O1O1O1O1O1O1As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9561,.2546,-1.3751;1.0626,1.4857,-1.579;-.7962,1.7063,-1.1041;-1.0945,-1.6009,-1.1372;.9056,-1.7985,-1.4941;1.9127,-.2328,-1.2032;-1.6938,-2.6258,.1969;2.9889,-.2641,-2.5877;2.9809,-.302,.1741;-1.2875,2.7933,-2.3866;-1.068,2.6239,.3744;-1.7167,-2.357,-2.6466;.0662,-.035,.1776;-.0641,-.0332,2.0204;.9665,-1.1577,2.6842;-1.6819,-.0082,2.4249;.6578,1.6033,2.3354;.0838,2.1963,1.7805;/R:/0/N:14,17,13,15,16;7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5);(1,2)(3,4,5,6)(7,8)(11,12)/CRV:1.4,3.1,4.1,5.1;1.1,2.1,3.1,4.1,5.1,6.1,10.4 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -6.741 -6.671 -6.552 -6.483 -6.358 -6.331 -6.270 -5.839 -5.630 -5.550 -2.631 -2.257 -1.876 -1.786 -1.234 -0.849 -0.807 -0.541 -0.510 -0.246 A A A A A A A A A A A A A A A A A A A A 0.00000000019926 0.00018394036889 0.00013805733522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 73 33 1 -1.956055 0.254625 -1.375111 1.062614 1.485691 -1.578968 0.905618 -1.798516 -1.494114 -1.693846 -2.625756 0.196948 2.988875 -0.264061 -2.587674 2.980920 -0.302043 0.174066 -1.287472 2.793286 -2.386632 -1.068017 2.623864 0.374415 -1.716709 -2.356983 -2.646641 0.066242 -0.035017 0.177565 0.966518 -1.157688 2.684175 -1.681915 -0.008206 2.424937 0.657783 1.603269 2.335360 -0.796172 1.706321 -1.104118 1.912745 -0.232761 -1.203239 -1.094505 -1.600868 -1.137165 -0.064067 -0.033243 2.020380 0.083844 2.196287 1.780516 1 3 -3 -1.956055 0.254625 -1.375111 Rho 0.3189391E+03 3,-3 2 3 -3 1.062614 1.485691 -1.578968 Rho 0.3189354E+03 3,-3 3 3 -3 0.905618 -1.798516 -1.494114 Rho 0.3189262E+03 3,-3 4 3 -3 -1.693846 -2.625756 0.196948 Rho 0.3191562E+03 3,-3 5 3 -3 2.988875 -0.264061 -2.587674 Rho 0.3192698E+03 3,-3 6 3 -3 2.980920 -0.302043 0.174066 Rho 0.3193093E+03 3,-3 7 3 -3 -1.287472 2.793286 -2.386632 Rho 0.3192790E+03 3,-3 8 3 -3 -1.068017 2.623864 0.374415 Rho 0.3192465E+03 3,-3 9 3 -3 -1.716709 -2.356983 -2.646641 Rho 0.3191157E+03 3,-3 10 3 -3 0.066242 -0.035017 0.177565 Rho 0.3189220E+03 3,-3 11 3 -3 0.966518 -1.157688 2.684175 Rho 0.3192243E+03 3,-3 12 3 -3 -1.681915 -0.008206 2.424937 Rho 0.3192296E+03 3,-3 13 3 -3 0.657783 1.603269 2.335360 Rho 0.3189131E+03 3,-3 14 3 -3 -0.796172 1.706321 -1.104118 Rho 0.4361416E+07 3,-3 15 3 -3 1.912745 -0.232761 -1.203239 Rho 0.4361415E+07 3,-3 16 3 -3 -1.094505 -1.600868 -1.137165 Rho 0.3882646E+07 3,-3 17 3 -3 -0.064067 -0.033243 2.020380 Rho 0.4276126E+05 3,-3 18 3 -3 0.083844 2.196287 1.780516 Rho 0.4516751E+00 3,-3 19 3 -1 -1.532798 -0.616311 -1.254122 Rho 0.1033514E+00 |GRAD(Rho)| 0.1319050E-14 GRAD(Rho)x 0.4535624E-15 GRAD(Rho)y -0.1235936E-14 GRAD(Rho)z 0.8146085E-16 Laplacian 0.4326056E+00 (-1/4)Del**2(Rho)) -0.1081514E+00 Diamond 0.5690740E+00 Metallicity 0.3625614E+01 Ellipticity 0.5759985E-01 Gb(Abramov) 0.1374535E+00 Vb(Abramov) -0.1667555E+00 Hb(Abramov) -0.2930207E-01 Ex_ueg -0.3582120E-01 Ec_ueg -0.5528511E-02 Delta_ex -0.4263493E-01 Delta_ec 0.1224458E-01 Delta_et -0.1534389E+00 Pxc 0.6479358E+01 Qxc -0.3481942E+01 3,-1 20 3 +1 -0.891254 -0.178119 -0.688933 Rho 0.3045560E-01 |GRAD(Rho)| 0.3116431E-16 GRAD(Rho)x -0.1074262E-16 GRAD(Rho)y 0.2365310E-16 GRAD(Rho)z -0.1721456E-16 Laplacian 0.1124470E+00 (-1/4)Del**2(Rho)) -0.2811176E-01 Diamond 0.1443259E-01 Metallicity 0.1820164E+01 Ellipticity -0.2173610E+01 Gb(Abramov) 0.2726917E-01 Vb(Abramov) -0.2642659E-01 Hb(Abramov) 0.8425842E-03 Ex_ueg -0.7024380E-02 Ec_ueg -0.1367132E-02 Delta_ex -0.6968105E-02 Delta_ec 0.1182301E-02 Delta_et -0.1099907E-01 Pxc 0.5138042E+01 Qxc -0.5893683E+01 3,+1 21 3 -1 -0.851363 -0.019548 2.214723 Rho 0.1985192E+00 |GRAD(Rho)| 0.4170993E-15 GRAD(Rho)x 0.4163336E-15 GRAD(Rho)y -0.1138412E-16 GRAD(Rho)z 0.2255141E-16 Laplacian 0.5453043E+00 (-1/4)Del**2(Rho)) -0.1363261E+00 Diamond 0.1499565E+01 Metallicity 0.8537130E+01 Ellipticity 0.7534270E-02 Gb(Abramov) 0.2848563E+00 Vb(Abramov) -0.4333865E+00 Hb(Abramov) -0.1485302E+00 Ex_ueg -0.8553067E-01 Ec_ueg -0.1161898E-01 Delta_ex -0.6248920E-01 Delta_ec 0.1227986E-01 Delta_et -0.1667356E+00 Pxc 0.7361286E+01 Qxc -0.5088756E+01 3,-1 22 3 -1 -1.407946 0.922985 -1.240194 Rho 0.1693402E+00 |GRAD(Rho)| 0.1793042E-13 GRAD(Rho)x 0.1058393E-13 GRAD(Rho)y 0.1437004E-13 GRAD(Rho)z 0.1726938E-14 Laplacian 0.6335170E+00 (-1/4)Del**2(Rho)) -0.1583793E+00 Diamond 0.1483230E+01 Metallicity 0.5637955E+01 Ellipticity 0.5039003E-01 Gb(Abramov) 0.2544087E+00 Vb(Abramov) -0.3504381E+00 Hb(Abramov) -0.9602943E-01 Ex_ueg -0.6919347E-01 Ec_ueg -0.9692851E-02 Delta_ex -0.7009321E-01 Delta_ec 0.1555952E-01 Delta_et -0.2102980E+00 Pxc 0.7138608E+01 Qxc -0.4504843E+01 3,-1 23 3 +1 0.205870 -0.947820 -0.729251 Rho 0.3038036E-01 |GRAD(Rho)| 0.2042923E-16 GRAD(Rho)x -0.6635378E-17 GRAD(Rho)y -0.1924681E-16 GRAD(Rho)z -0.1698619E-17 Laplacian 0.1124501E+00 (-1/4)Del**2(Rho)) -0.2811253E-01 Diamond 0.1459090E-01 Metallicity 0.1812626E+01 Ellipticity -0.2233534E+01 Gb(Abramov) 0.2723460E-01 Vb(Abramov) -0.2635667E-01 Hb(Abramov) 0.8779260E-03 Ex_ueg -0.7001251E-02 Ec_ueg -0.1363243E-02 Delta_ex -0.6980751E-02 Delta_ec 0.1213374E-02 Delta_et -0.1127927E-01 Pxc 0.5135731E+01 Qxc -0.5753175E+01 3,+1 24 3 -1 -0.037388 -1.688493 -1.316597 Rho 0.1082065E+00 |GRAD(Rho)| 0.1558909E-13 GRAD(Rho)x -0.1545262E-13 GRAD(Rho)y 0.6192573E-15 GRAD(Rho)z 0.1962853E-14 Laplacian 0.4507826E+00 (-1/4)Del**2(Rho)) -0.1126956E+00 Diamond 0.6279623E+00 Metallicity 0.3756081E+01 Ellipticity 0.5519185E-01 Gb(Abramov) 0.1456794E+00 Vb(Abramov) -0.1786632E+00 Hb(Abramov) -0.3298378E-01 Ex_ueg -0.3808227E-01 Ec_ueg -0.5824799E-02 Delta_ex -0.4492396E-01 Delta_ec 0.1266384E-01 Delta_et -0.1601672E+00 Pxc 0.6537955E+01 Qxc -0.3547421E+01 3,-1 25 3 -1 -0.499343 -0.795407 -0.440937 Rho 0.5326614E-01 |GRAD(Rho)| 0.1626251E-14 GRAD(Rho)x -0.7604077E-15 GRAD(Rho)y -0.1086178E-14 GRAD(Rho)z -0.9416414E-15 Laplacian 0.2183825E+00 (-1/4)Del**2(Rho)) -0.5459564E-01 Diamond 0.1236274E+00 Metallicity 0.2379472E+01 Ellipticity 0.1090391E-01 Gb(Abramov) 0.5804856E-01 Vb(Abramov) -0.6150148E-01 Hb(Abramov) -0.3452920E-02 Ex_ueg -0.1480199E-01 Ec_ueg -0.2596194E-02 Delta_ex -0.1838296E-01 Delta_ec 0.6714480E-02 Delta_et -0.7204808E-01 Pxc 0.5701419E+01 Qxc -0.2737808E+01 3,-1 26 3 -1 -0.001048 -0.034080 1.134535 Rho 0.1309494E+00 |GRAD(Rho)| 0.1343480E-13 GRAD(Rho)x -0.1002779E-14 GRAD(Rho)y 0.3874668E-16 GRAD(Rho)z 0.1339727E-13 Laplacian 0.2882575E+00 (-1/4)Del**2(Rho)) -0.7206436E-01 Diamond 0.4959507E+00 Metallicity 0.8072441E+01 Ellipticity 0.9960053E-02 Gb(Abramov) 0.1449988E+00 Vb(Abramov) -0.2179332E+00 Hb(Abramov) -0.7293444E-01 Ex_ueg -0.4911222E-01 Ec_ueg -0.7235394E-02 Delta_ex -0.2994563E-01 Delta_ec 0.7554407E-02 Delta_et -0.9852060E-01 Pxc 0.6787774E+01 Qxc -0.3963995E+01 3,-1 27 3 -1 0.439190 -0.579610 2.341241 Rho 0.2004613E+00 |GRAD(Rho)| 0.3698063E-13 GRAD(Rho)x -0.2291917E-13 GRAD(Rho)y 0.2552472E-13 GRAD(Rho)z -0.1381187E-13 Laplacian 0.5533340E+00 (-1/4)Del**2(Rho)) -0.1383335E+00 Diamond 0.1545777E+01 Metallicity 0.8550867E+01 Ellipticity 0.1156392E-01 Gb(Abramov) 0.2893676E+00 Vb(Abramov) -0.4404016E+00 Hb(Abramov) -0.1510341E+00 Ex_ueg -0.8664813E-01 Ec_ueg -0.1174889E-01 Delta_ex -0.6361032E-01 Delta_ec 0.1250201E-01 Delta_et -0.1701344E+00 Pxc 0.7375003E+01 Qxc -0.5088007E+01 3,-1 28 3 +1 -0.269456 1.383365 0.925718 Rho 0.1106075E-01 |GRAD(Rho)| 0.5895113E-17 GRAD(Rho)x 0.5385756E-18 GRAD(Rho)y 0.4787205E-17 GRAD(Rho)z 0.3397787E-17 Laplacian 0.4424024E-01 (-1/4)Del**2(Rho)) -0.1106006E-01 Diamond 0.1324213E-02 Metallicity 0.8552699E+00 Ellipticity -0.1281257E+01 Gb(Abramov) 0.8949930E-02 Vb(Abramov) -0.6839799E-02 Hb(Abramov) 0.2110131E-02 Ex_ueg -0.1820111E-02 Ec_ueg -0.4163853E-03 Delta_ex -0.2044371E-02 Delta_ec 0.4240384E-03 Delta_et -0.3236790E-02 Pxc 0.4371217E+01 Qxc -0.4821194E+01 3,+1 29 3 -1 0.273417 0.756015 2.161878 Rho 0.1444909E+00 |GRAD(Rho)| 0.2633639E-15 GRAD(Rho)x 0.6591949E-16 GRAD(Rho)y 0.2532696E-15 GRAD(Rho)z 0.2949030E-16 Laplacian 0.3086229E+00 (-1/4)Del**2(Rho)) -0.7715573E-01 Diamond 0.6221930E+00 Metallicity 0.8883532E+01 Ellipticity 0.6314777E-01 Gb(Abramov) 0.1656730E+00 Vb(Abramov) -0.2541904E+00 Hb(Abramov) -0.8851731E-01 Ex_ueg -0.5599797E-01 Ec_ueg -0.8091788E-02 Delta_ex -0.3309447E-01 Delta_ec 0.8356667E-02 Delta_et -0.1116432E+00 Pxc 0.6920345E+01 Qxc -0.3960247E+01 3,-1 30 3 -1 0.960899 -0.127787 -0.475963 Rho 0.5893741E-01 |GRAD(Rho)| 0.9745969E-15 GRAD(Rho)x -0.7580928E-15 GRAD(Rho)y 0.8086751E-16 GRAD(Rho)z 0.6071202E-15 Laplacian 0.2277995E+00 (-1/4)Del**2(Rho)) -0.5694987E-01 Diamond 0.1388087E+00 Metallicity 0.2700094E+01 Ellipticity 0.1936126E-01 Gb(Abramov) 0.6359491E-01 Vb(Abramov) -0.7023995E-01 Hb(Abramov) -0.6645042E-02 Ex_ueg -0.1693973E-01 Ec_ueg -0.2914550E-02 Delta_ex -0.1935446E-01 Delta_ec 0.6432932E-02 Delta_et -0.7061725E-01 Pxc 0.5812125E+01 Qxc -0.3008653E+01 3,-1 31 3 +1 0.543670 0.666473 -0.735366 Rho 0.3327706E-01 |GRAD(Rho)| 0.6408150E-14 GRAD(Rho)x 0.4582053E-14 GRAD(Rho)y -0.2477173E-14 GRAD(Rho)z 0.3732665E-14 Laplacian 0.1311775E+00 (-1/4)Del**2(Rho)) -0.3279437E-01 Diamond 0.2384002E-01 Metallicity 0.1808543E+01 Ellipticity -0.5239589E+01 Gb(Abramov) 0.3174792E-01 Vb(Abramov) -0.3070147E-01 Hb(Abramov) 0.1046451E-02 Ex_ueg -0.7905179E-02 Ec_ueg -0.1513848E-02 Delta_ex -0.8693181E-02 Delta_ec 0.2013524E-02 Delta_et -0.1902639E-01 Pxc 0.5221911E+01 Qxc -0.4317397E+01 3,+1 32 3 -1 0.192117 1.574767 -1.345025 Rho 0.1468757E+00 |GRAD(Rho)| 0.6493526E-16 GRAD(Rho)x -0.1539567E-16 GRAD(Rho)y 0.5730008E-16 GRAD(Rho)z -0.2638677E-16 Laplacian 0.5627964E+00 (-1/4)Del**2(Rho)) -0.1406991E+00 Diamond 0.1118436E+01 Metallicity 0.5006244E+01 Ellipticity 0.5042743E-01 Gb(Abramov) 0.2111951E+00 Vb(Abramov) -0.2816910E+00 Hb(Abramov) -0.7049597E-01 Ex_ueg -0.5723370E-01 Ec_ueg -0.8243818E-02 Delta_ex -0.6019313E-01 Delta_ec 0.1447115E-01 Delta_et -0.1923309E+00 Pxc 0.6942621E+01 Qxc -0.4159527E+01 3,-1 33 3 -1 1.365530 -1.064219 -1.349297 Rho 0.1663763E+00 |GRAD(Rho)| 0.1193600E-12 GRAD(Rho)x 0.6836068E-13 GRAD(Rho)y 0.9700631E-13 GRAD(Rho)z 0.1278296E-13 Laplacian 0.6245638E+00 (-1/4)Del**2(Rho)) -0.1561410E+00 Diamond 0.1431647E+01 Metallicity 0.5552931E+01 Ellipticity 0.4790125E-01 Gb(Abramov) 0.2486006E+00 Vb(Abramov) -0.3410603E+00 Hb(Abramov) -0.9245968E-01 Ex_ueg -0.6758347E-01 Ec_ueg -0.9499949E-02 Delta_ex -0.6879933E-01 Delta_ec 0.1541045E-01 Delta_et -0.2078511E+00 Pxc 0.7114088E+01 Qxc -0.4464460E+01 3,-1 34 3 -1 1.448645 0.674037 -1.390033 Rho 0.1385147E+00 |GRAD(Rho)| 0.9511546E-11 GRAD(Rho)x 0.8805448E-11 GRAD(Rho)y -0.3209495E-11 GRAD(Rho)z -0.1622570E-11 Laplacian 0.5350365E+00 (-1/4)Del**2(Rho)) -0.1337591E+00 Diamond 0.9887698E+00 Metallicity 0.4775913E+01 Ellipticity 0.4976047E-01 Gb(Abramov) 0.1956431E+00 Vb(Abramov) -0.2575270E+00 Hb(Abramov) -0.6188395E-01 Ex_ueg -0.5293136E-01 Ec_ueg -0.7712396E-02 Delta_ex -0.5638787E-01 Delta_ec 0.1391168E-01 Delta_et -0.1831934E+00 Pxc 0.6863154E+01 Qxc -0.4053276E+01 3,-1 35 3 -1 2.493497 -0.249083 -1.951083 Rho 0.2330994E+00 |GRAD(Rho)| 0.3942400E-12 GRAD(Rho)x -0.2451499E-12 GRAD(Rho)y 0.5357766E-14 GRAD(Rho)z 0.3087037E-12 Laplacian 0.8849980E+00 (-1/4)Del**2(Rho)) -0.2212495E+00 Diamond 0.2984035E+01 Metallicity 0.6874474E+01 Ellipticity 0.2496017E-01 Gb(Abramov) 0.4009953E+00 Vb(Abramov) -0.5807411E+00 Hb(Abramov) -0.1797458E+00 Ex_ueg -0.1059514E+00 Ec_ueg -0.1396340E-01 Delta_ex -0.1059054E+00 Delta_ec 0.1934393E-01 Delta_et -0.2660550E+00 Pxc 0.7587793E+01 Qxc -0.5474862E+01 3,-1 36 3 -1 2.492434 -0.270563 -0.457314 Rho 0.2402157E+00 |GRAD(Rho)| 0.4007178E-14 GRAD(Rho)x -0.2378306E-14 GRAD(Rho)y 0.1794863E-15 GRAD(Rho)z -0.3220080E-14 Laplacian 0.8565289E+00 (-1/4)Del**2(Rho)) -0.2141322E+00 Diamond 0.3050862E+01 Metallicity 0.7468042E+01 Ellipticity 0.2855800E-02 Gb(Abramov) 0.4092796E+00 Vb(Abramov) -0.6044269E+00 Hb(Abramov) -0.1951473E+00 Ex_ueg -0.1102860E+00 Ec_ueg -0.1445402E-01 Delta_ex -0.1036076E+00 Delta_ec 0.1909000E-01 Delta_et -0.2652052E+00 Pxc 0.7630121E+01 Qxc -0.5427325E+01 3,-1 37 3 -1 -1.428637 -2.006794 -1.948885 Rho 0.2075103E+00 |GRAD(Rho)| 0.2543524E-15 GRAD(Rho)x -0.1152778E-15 GRAD(Rho)y -0.9183192E-16 GRAD(Rho)z -0.2072995E-15 Laplacian 0.7941208E+00 (-1/4)Del**2(Rho)) -0.1985302E+00 Diamond 0.2339933E+01 Metallicity 0.6311407E+01 Ellipticity 0.2929087E-01 Gb(Abramov) 0.3411876E+00 Vb(Abramov) -0.4838450E+00 Hb(Abramov) -0.1426574E+00 Ex_ueg -0.9073428E-01 Ec_ueg -0.1222218E-01 Delta_ex -0.9228367E-01 Delta_ec 0.1808520E-01 Delta_et -0.2478464E+00 Pxc 0.7423738E+01 Qxc -0.5102717E+01 3,-1 38 3 -1 -1.419040 -2.154756 -0.419720 Rho 0.2158273E+00 |GRAD(Rho)| 0.5942581E-13 GRAD(Rho)x 0.2064256E-13 GRAD(Rho)y 0.3486241E-13 GRAD(Rho)z -0.4347325E-13 Laplacian 0.7813690E+00 (-1/4)Del**2(Rho)) -0.1953423E+00 Diamond 0.2442979E+01 Metallicity 0.6848588E+01 Ellipticity 0.7159767E-02 Gb(Abramov) 0.3531980E+00 Vb(Abramov) -0.5110537E+00 Hb(Abramov) -0.1578557E+00 Ex_ueg -0.9561521E-01 Ec_ueg -0.1278415E-01 Delta_ex -0.9190571E-01 Delta_ec 0.1791841E-01 Delta_et -0.2474010E+00 Pxc 0.7479197E+01 Qxc -0.5129121E+01 3,-1 39 3 -1 -0.351773 0.808632 -0.430415 Rho 0.5804653E-01 |GRAD(Rho)| 0.2042764E-16 GRAD(Rho)x -0.9317786E-17 GRAD(Rho)y 0.1718376E-16 GRAD(Rho)z 0.5931772E-17 Laplacian 0.2207556E+00 (-1/4)Del**2(Rho)) -0.5518891E-01 Diamond 0.1306344E+00 Metallicity 0.2716409E+01 Ellipticity 0.2445008E-01 Gb(Abramov) 0.6177854E-01 Vb(Abramov) -0.6836818E-01 Hb(Abramov) -0.6589636E-02 Ex_ueg -0.1659918E-01 Ec_ueg -0.2864258E-02 Delta_ex -0.1864298E-01 Delta_ec 0.6163946E-02 Delta_et -0.6737592E-01 Pxc 0.5795281E+01 Qxc -0.3024521E+01 3,-1 40 3 -1 -0.313194 2.295489 1.266812 Rho 0.3036394E-01 |GRAD(Rho)| 0.3457925E-14 GRAD(Rho)x -0.2343512E-14 GRAD(Rho)y 0.1192806E-14 GRAD(Rho)z -0.2245531E-14 Laplacian 0.9920818E-01 (-1/4)Del**2(Rho)) -0.2480205E-01 Diamond 0.3691227E-01 Metallicity 0.2052718E+01 Ellipticity 0.3631027E-01 Gb(Abramov) 0.2501996E-01 Vb(Abramov) -0.2523788E-01 Hb(Abramov) -0.2179184E-03 Ex_ueg -0.6996206E-02 Ec_ueg -0.1362395E-02 Delta_ex -0.8173319E-02 Delta_ec 0.4669091E-02 Delta_et -0.4295146E-01 Pxc 0.5135226E+01 Qxc -0.1750516E+01 3,-1 41 3 -1 0.211494 2.060622 1.905301 Rho 0.3240306E+00 |GRAD(Rho)| 0.1390150E-12 GRAD(Rho)x -0.1928177E-13 GRAD(Rho)y -0.3890057E-13 GRAD(Rho)z 0.1320610E-12 Laplacian -0.1640648E+01 (-1/4)Del**2(Rho)) 0.4101619E+00 Diamond 0.5830259E+01 Metallicity -0.6420586E+01 Ellipticity 0.1668191E-01 Gb(Abramov) 0.1654720E+00 Vb(Abramov) -0.7411059E+00 Hb(Abramov) -0.5756339E+00 Ex_ueg -0.1643740E+00 Ec_ueg -0.2044186E-01 Delta_ex 0.1641506E+00 Delta_ec 0.5730231E-01 Delta_et -0.1367018E+01 Pxc 0.8041050E+01 Qxc 0.2864642E+01 3,-1 42 3 -1 -1.061178 2.293149 -1.796995 Rho 0.2344872E+00 |GRAD(Rho)| 0.5214365E-15 GRAD(Rho)x 0.1403500E-15 GRAD(Rho)y -0.1674008E-15 GRAD(Rho)z 0.4734711E-15 Laplacian 0.8900882E+00 (-1/4)Del**2(Rho)) -0.2225221E+00 Diamond 0.3020189E+01 Metallicity 0.6903120E+01 Ellipticity 0.2036906E-01 Gb(Abramov) 0.4043641E+00 Vb(Abramov) -0.5862062E+00 Hb(Abramov) -0.1818421E+00 Ex_ueg -0.1067933E+00 Ec_ueg -0.1405886E-01 Delta_ex -0.1066659E+00 Delta_ec 0.1939628E-01 Delta_et -0.2667184E+00 Pxc 0.7596154E+01 Qxc -0.5499296E+01 3,-1 43 3 -1 -0.941862 2.201446 -0.303499 Rho 0.2297546E+00 |GRAD(Rho)| 0.4793533E-15 GRAD(Rho)x -0.2323987E-15 GRAD(Rho)y 0.2677979E-16 GRAD(Rho)z 0.4183936E-15 Laplacian 0.8269860E+00 (-1/4)Del**2(Rho)) -0.2067465E+00 Diamond 0.2789576E+01 Metallicity 0.7181615E+01 Ellipticity 0.9760483E-02 Gb(Abramov) 0.3852933E+00 Vb(Abramov) -0.5638401E+00 Hb(Abramov) -0.1785468E+00 Ex_ueg -0.1039292E+00 Ec_ueg -0.1373376E-01 Delta_ex -0.9886848E-01 Delta_ec 0.1864885E-01 Delta_et -0.2584745E+00 Pxc 0.7567424E+01 Qxc -0.5301587E+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 19 32 34 42 43 39 24 38 37 25 33 35 36 30 40 26 27 21 29 41 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 18 1.877815 2.059548 1.931125 1.953708 1.751489 1.761206 2.327816 2.041316 1.785907 1.799268 2.351115 1.884277 1.753766 1.744353 2.314151 1.867278 1.847418 1.663462 1.667851 1.816164 0.994448 1.878118 2.060116 1.931671 1.954276 1.751498 1.761257 2.328724 2.041853 1.785976 1.799283 2.352216 1.884570 1.753778 1.744397 2.315430 1.879851 1.847432 1.663508 1.667881 1.816559 0.994558 24 25 26 26 23 23 27 24 22 22 27 25 22 23 27 25 25 23 23 24 18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W Ta O W O O O O O O O As O O O H -0.9908 -0.9884 2.3655 2.0697 -0.9942 2.3376 -0.9216 -0.8115 -0.8018 -0.8086 -0.8541 -0.9385 -1.1078 1.7467 -0.9362 -0.9212 -0.7640 0.3193 1.9425 1.9440 2.1161 2.1289 1.9420 2.1174 1.9453 1.9582 1.9630 1.9597 1.9629 1.9419 1.9103 0.9892 1.9538 1.9494 1.8880 0.5505 5.0152 5.0092 6.1235 6.1046 5.0188 6.1266 4.9480 4.8200 4.8036 4.8152 4.8562 4.9703 5.1676 1.7079 4.9520 4.9420 4.8411 0.1301 0.0330 0.0352 3.3679 2.6667 0.0334 3.3914 0.0283 0.0333 0.0352 0.0337 0.0350 0.0263 0.0299 10.5563 0.0305 0.0298 0.0350 0.0000 0.0000 0.0000 14.0270 14.0301 0.0000 14.0269 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 O O W Ta O W O O O O O O O As O O O H -0.980441 -0.958099 2.401657 2.229057 -0.982620 2.398671 -1.008032 -0.867362 -0.857031 -0.861040 -0.829396 -1.029664 -1.133187 2.242552 -1.068674 -1.076339 -0.662092 0.042039 -0.818266 -0.766567 1.907199 1.820867 -0.826746 1.919023 -0.905749 -0.759447 -0.724344 -0.745981 -0.714354 -0.947530 -0.767949 1.715347 -0.943184 -0.974000 -0.796830 0.328511 -0.805880 -0.814966 1.937406 1.874342 -0.852944 1.917204 -0.907301 -0.753260 -0.679000 -0.745960 -0.797631 -0.963328 -0.755465 1.551877 -0.906639 -0.928997 -0.912002 0.542543 3.46297900 7.77546603 -0.35315567 8.51908530 7.54128991 -7.95422438 -3.13193468 9.64330606 -1.58081656 -17.18459597 -115.1058 138.2104 -19.9721 -137.9193 -14.9808 -149.7676 Jun19-2024 11:39:11 Nodes: 1 Procs: 1 Jun19-2024 11:39:12 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:17 Nodes: 1 Procs: 1 Jun19-2024 11:39:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:21 Nodes: 1 Procs: 1 Jun19-2024 11:39:24 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:39:27 Nodes: 1 Procs: 1 Jun19-2024 11:39:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:39:33 Nodes: 1 Procs: 1 Jun19-2024 11:39:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:39:36 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -5.23870816 -5.43619611 -5.47457155 -5.49810334 -5.50163869 -5.50287819 -5.50360933 -5.50376271 -5.50389430 -5.50392064 -5.50394693 -5.50393607 -5.50391221 -5.50387251 -5.50385808 GEOMETRY CONVERGED