ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.05 1.24 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 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:51 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 2.34 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 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:51 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.10 3.69 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 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:51 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:58 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:40:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.09 3.32 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 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:51 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:58 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:40:05 Nodes: 1 Procs: 1 Jun19-2024 11:40:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:40:11 Hydrogen (TZP) c2-12 c2-12 c2-12 c2-12 c2-12 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.05 1.41 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 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:51 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:58 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:40:05 Nodes: 1 Procs: 1 Jun19-2024 11:40:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:40:11 Nodes: 1 Procs: 1 Jun19-2024 11:40:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:40:16 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 831.5417000000003 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1528.451472 6537.833226 5503.534716 6405.608139 365.852342 1192.651670 573.930951 955.340625 2657.304350 753.422292 243.140813 785.365693 85.925545 829.643797 3140.980844 164.506564 297.949518 -99.434398 -71.655460 0.000000 4.258917 13.312923 24.816752 12.599574 1.628273 27.934759 0.566759 4.569990 22.101612 11.582303 14.965217 3.133688 28.067195 11.006048 39.484143 45.855829 1.950051 12.158626 20.038355 17.381127 76.115082 15.851937 29.356387 137.652951 77.252510 51.342270 31.015018 84.252544 139.481013 115.933408 39.505896 29.320752 101.267969 556.666729 254.998871 1198.650437 1013.563510 1196.282284 74.784833 255.985785 129.499601 216.135731 604.988286 180.066567 58.568521 204.070311 22.566925 218.285651 2262.549060 148.303345 268.808176 -66.823 -36.237 175.715 119.928 0.046 -0.200 0.290 -0.114 -0.128 -0.137 99.891 70.213 0.00669357 0.01217517 5.728534 22.368388 1.000000 298.150000 11026.4898 11380.0404 11978.3178 1 NOSYM 298.15 46.043 35.662 80.018 161.724 0.889 0.889 57.495 59.272 2.981 2.981 68.915 74.876 831.5417000000003 AuxInfo=1/1/N:14,15,16,13,17;11;1;2;5;7;8;9;10;12;3;4;6/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1OO1O1As4OOO1HHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s11;s15;s16;/rC:-1.8088,.1504,-1.4433;1.1242,1.4132,-1.6751;-.723,1.7748,-1.1153;-1.0818,-1.5842,-1.1742;.8218,-1.7551,-1.4577;1.9946,-.2389,-1.3364;-1.6699,-2.3996,.2411;3.0709,-.4444,-2.6823;3.0202,-.2019,.0642;-1.3296,2.8864,-2.3332;-.8905,2.8212,.4688;-1.7313,-2.4894,-2.508;.0638,-.0073,.3513;.0891,.1163,2.0725;1.2912,-1.0878,2.5512;-1.4337,-.5573,2.6933;.315,1.6873,2.5777;-.4428,2.4741,1.3133;1.1335,-1.2997,3.4987;-1.8132,.1368,3.2784;/R:/0/N:14,15,16,13,17;11,10,7,12,8,9,1,2,5,3,4,6/E:(2,3)(4,5);(3,4,5,6)(7,8)(11,12)/CRV:1.4,4.1,5.1;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 -8.007 -7.916 -7.862 -7.621 -7.468 -7.386 -7.272 -7.177 -7.153 -7.108 -3.303 -2.785 -2.661 -2.480 -2.263 -1.960 -1.557 -1.301 -1.183 -0.692 A A A A A A A A A A A A A A A A A A A A 0.00000000019981 0.00019846223876 0.00015346761420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 73 74 74 33 1 1 1 -1.808776 0.150352 -1.443292 1.124223 1.413191 -1.675084 0.821819 -1.755059 -1.457707 -1.669859 -2.399648 0.241072 3.070900 -0.444403 -2.682290 3.020225 -0.201934 0.064168 -1.329617 2.886393 -2.333222 -0.890505 2.821169 0.468843 -1.731305 -2.489440 -2.508021 0.063836 -0.007348 0.351282 1.291209 -1.087770 2.551157 -1.433735 -0.557250 2.693312 0.315043 1.687265 2.577731 -0.723037 1.774849 -1.115274 -1.081838 -1.584208 -1.174166 1.994609 -0.238868 -1.336423 0.089061 0.116260 2.072497 -0.442823 2.474103 1.313349 1.133540 -1.299657 3.498736 -1.813170 0.136803 3.278430 1 3 -3 -1.808776 0.150352 -1.443292 Rho 0.3189156E+03 3,-3 2 3 -3 1.124223 1.413191 -1.675084 Rho 0.3189060E+03 3,-3 3 3 -3 0.821819 -1.755059 -1.457707 Rho 0.3189081E+03 3,-3 4 3 -3 -1.669859 -2.399648 0.241072 Rho 0.3193563E+03 3,-3 5 3 -3 3.070900 -0.444403 -2.682290 Rho 0.3193452E+03 3,-3 6 3 -3 3.020225 -0.201934 0.064168 Rho 0.3193543E+03 3,-3 7 3 -3 -1.329617 2.886393 -2.333222 Rho 0.3192531E+03 3,-3 8 3 -3 -0.890505 2.821169 0.468843 Rho 0.3187273E+03 3,-3 9 3 -3 -1.731305 -2.489440 -2.508021 Rho 0.3193358E+03 3,-3 10 3 -3 0.063836 -0.007348 0.351282 Rho 0.3189661E+03 3,-3 11 3 -3 1.291209 -1.087770 2.551157 Rho 0.3189488E+03 3,-3 12 3 -3 -1.433735 -0.557250 2.693312 Rho 0.3189629E+03 3,-3 13 3 -3 0.315043 1.687265 2.577731 Rho 0.3192977E+03 3,-3 14 3 -3 -0.723037 1.774849 -1.115274 Rho 0.3882647E+07 3,-3 15 3 -3 -1.081838 -1.584208 -1.174166 Rho 0.4361415E+07 3,-3 16 3 -3 1.994609 -0.238868 -1.336423 Rho 0.4361415E+07 3,-3 17 3 -3 0.089061 0.116260 2.072497 Rho 0.4276099E+05 3,-3 18 3 -3 -0.442823 2.474103 1.313349 Rho 0.4176270E+00 3,-3 19 3 -3 1.133540 -1.299657 3.498736 Rho 0.4569087E+00 3,-3 20 3 -3 -1.813170 0.136803 3.278430 Rho 0.4575521E+00 3,-3 21 3 +1 -0.779823 0.263964 -0.578196 Rho 0.2719818E-01 |GRAD(Rho)| 0.6350467E-12 GRAD(Rho)x 0.1150392E-12 GRAD(Rho)y 0.5872212E-12 GRAD(Rho)z 0.2126533E-12 Laplacian 0.1037323E+00 (-1/4)Del**2(Rho)) -0.2593306E-01 Diamond 0.1435067E-01 Metallicity 0.1634052E+01 Ellipticity -0.3913350E+01 Gb(Abramov) 0.2435137E-01 Vb(Abramov) -0.2276968E-01 Hb(Abramov) 0.1581694E-02 Ex_ueg -0.6040945E-02 Ec_ueg -0.1200014E-02 Delta_ex -0.6512869E-02 Delta_ec 0.1606740E-02 Delta_et -0.1450234E-01 Pxc 0.5034064E+01 Qxc -0.4053469E+01 3,+1 22 3 +1 -1.204818 -1.160490 1.208049 Rho 0.5700662E-02 |GRAD(Rho)| 0.5531498E-17 GRAD(Rho)x 0.3417463E-17 GRAD(Rho)y 0.3207389E-17 GRAD(Rho)z 0.2937870E-17 Laplacian 0.2389395E-01 (-1/4)Del**2(Rho)) -0.5973488E-02 Diamond 0.5588082E-03 Metallicity 0.5246472E+00 Ellipticity -0.1787465E+01 Gb(Abramov) 0.4504654E-02 Vb(Abramov) -0.3035820E-02 Hb(Abramov) 0.1468834E-02 Ex_ueg -0.7521171E-03 Ec_ueg -0.1771887E-03 Delta_ex -0.1136190E-02 Delta_ec 0.6050341E-03 Delta_et -0.3476239E-02 Pxc 0.4244725E+01 Qxc -0.1877895E+01 3,+1 23 3 -1 -0.318424 0.864140 -0.329197 Rho 0.4309917E-01 |GRAD(Rho)| 0.5195698E-16 GRAD(Rho)x -0.3462374E-16 GRAD(Rho)y -0.3446111E-16 GRAD(Rho)z -0.1769621E-16 Laplacian 0.1761806E+00 (-1/4)Del**2(Rho)) -0.4404515E-01 Diamond 0.7565397E-01 Metallicity 0.2072224E+01 Ellipticity 0.3348117E-01 Gb(Abramov) 0.4457533E-01 Vb(Abramov) -0.4510552E-01 Hb(Abramov) -0.5301854E-03 Ex_ueg -0.1116033E-01 Ec_ueg -0.2037131E-02 Delta_ex -0.1411279E-01 Delta_ec 0.5505783E-02 Delta_et -0.5586633E-01 Pxc 0.5478453E+01 Qxc -0.2563267E+01 3,-1 24 3 -1 -1.050500 2.374363 -1.771675 Rho 0.2323268E+00 |GRAD(Rho)| 0.8140033E-15 GRAD(Rho)x -0.2979388E-15 GRAD(Rho)y 0.4009380E-15 GRAD(Rho)z -0.6427150E-15 Laplacian 0.8632893E+00 (-1/4)Del**2(Rho)) -0.2158223E+00 Diamond 0.2906509E+01 Metallicity 0.7008455E+01 Ellipticity 0.4123510E-02 Gb(Abramov) 0.3959784E+00 Vb(Abramov) -0.5761344E+00 Hb(Abramov) -0.1801561E+00 Ex_ueg -0.1054834E+00 Ec_ueg -0.1391030E-01 Delta_ex -0.1032585E+00 Delta_ec 0.1896016E-01 Delta_et -0.2610593E+00 Pxc 0.7583115E+01 Qxc -0.5446077E+01 3,-1 25 3 -1 -1.286464 0.904075 -1.278893 Rho 0.1258199E+00 |GRAD(Rho)| 0.6274392E-12 GRAD(Rho)x 0.3201294E-12 GRAD(Rho)y 0.5345915E-12 GRAD(Rho)z 0.7354599E-13 Laplacian 0.5207481E+00 (-1/4)Del**2(Rho)) -0.1301870E+00 Diamond 0.8706675E+00 Metallicity 0.4180559E+01 Ellipticity 0.3402797E-01 Gb(Abramov) 0.1775004E+00 Vb(Abramov) -0.2248138E+00 Hb(Abramov) -0.4731340E-01 Ex_ueg -0.4656405E-01 Ec_ueg -0.6914120E-02 Delta_ex -0.5379062E-01 Delta_ec 0.1415368E-01 Delta_et -0.1840452E+00 Pxc 0.6734632E+01 Qxc -0.3800468E+01 3,-1 26 3 +1 -0.306624 1.418646 0.907860 Rho 0.1241089E-01 |GRAD(Rho)| 0.1851612E-16 GRAD(Rho)x 0.6335376E-18 GRAD(Rho)y 0.7136411E-17 GRAD(Rho)z 0.1707387E-16 Laplacian 0.4797439E-01 (-1/4)Del**2(Rho)) -0.1199360E-01 Diamond 0.2119644E-02 Metallicity 0.9555977E+00 Ellipticity -0.1642907E+01 Gb(Abramov) 0.9905908E-02 Vb(Abramov) -0.7818218E-02 Hb(Abramov) 0.2087690E-02 Ex_ueg -0.2122212E-02 Ec_ueg -0.4785701E-03 Delta_ex -0.2408624E-02 Delta_ec 0.6752127E-03 Delta_et -0.5065154E-02 Pxc 0.4434486E+01 Qxc -0.3567208E+01 3,+1 27 3 +1 0.618209 -0.681023 -0.611496 Rho 0.2503520E-01 |GRAD(Rho)| 0.5315391E-16 GRAD(Rho)x 0.1211910E-16 GRAD(Rho)y -0.4589871E-16 GRAD(Rho)z -0.2391180E-16 Laplacian 0.9372403E-01 (-1/4)Del**2(Rho)) -0.2343101E-01 Diamond 0.1146880E-01 Metallicity 0.1575242E+01 Ellipticity -0.3555876E+01 Gb(Abramov) 0.2177226E-01 Vb(Abramov) -0.2011351E-01 Hb(Abramov) 0.1658751E-02 Ex_ueg -0.5409035E-02 Ec_ueg -0.1090487E-02 Delta_ex -0.5743184E-02 Delta_ec 0.1433071E-02 Delta_et -0.1269068E-01 Pxc 0.4960203E+01 Qxc -0.4007606E+01 3,+1 28 3 -1 -1.459457 -0.654113 -1.306808 Rho 0.1580773E+00 |GRAD(Rho)| 0.5364081E-15 GRAD(Rho)x -0.1428436E-15 GRAD(Rho)y 0.5112555E-15 GRAD(Rho)z -0.7711727E-16 Laplacian 0.6131390E+00 (-1/4)Del**2(Rho)) -0.1532848E+00 Diamond 0.1320424E+01 Metallicity 0.5194018E+01 Ellipticity 0.2692248E-01 Gb(Abramov) 0.2348838E+00 Vb(Abramov) -0.3164828E+00 Hb(Abramov) -0.8159904E-01 Ex_ueg -0.6312641E-01 Ec_ueg -0.8962567E-02 Delta_ex -0.6667592E-01 Delta_ec 0.1530589E-01 Delta_et -0.2050752E+00 Pxc 0.7043341E+01 Qxc -0.4356226E+01 3,-1 29 3 -1 -0.492235 -0.772683 -0.374043 Rho 0.3962253E-01 |GRAD(Rho)| 0.8413528E-16 GRAD(Rho)x -0.4016694E-16 GRAD(Rho)y -0.4806361E-16 GRAD(Rho)z -0.5617163E-16 Laplacian 0.1515149E+00 (-1/4)Del**2(Rho)) -0.3787873E-01 Diamond 0.5355070E-01 Metallicity 0.2094409E+01 Ellipticity 0.5521062E-01 Gb(Abramov) 0.3847474E-01 Vb(Abramov) -0.3907076E-01 Hb(Abramov) -0.5960156E-03 Ex_ueg -0.9976419E-02 Ec_ueg -0.1849836E-02 Delta_ex -0.1162501E-01 Delta_ec 0.4266794E-02 Delta_et -0.4226857E-01 Pxc 0.5393137E+01 Qxc -0.2724531E+01 3,-1 30 3 -1 -0.643520 -0.194857 2.377927 Rho 0.1578875E+00 |GRAD(Rho)| 0.1171271E-13 GRAD(Rho)x 0.9995477E-14 GRAD(Rho)y 0.4028028E-14 GRAD(Rho)z -0.4588344E-14 Laplacian 0.3527299E+00 (-1/4)Del**2(Rho)) -0.8818248E-01 Diamond 0.7966250E+00 Metallicity 0.9010528E+01 Ellipticity 0.8658632E-01 Gb(Abramov) 0.1912168E+00 Vb(Abramov) -0.2942511E+00 Hb(Abramov) -0.1030343E+00 Ex_ueg -0.6302535E-01 Ec_ueg -0.8950322E-02 Delta_ex -0.3870073E-01 Delta_ec 0.9440779E-02 Delta_et -0.1280488E+00 Pxc 0.7041685E+01 Qxc -0.4099315E+01 3,-1 31 3 -1 -1.516562 -1.388289 1.414234 Rho 0.6138773E-02 |GRAD(Rho)| 0.4484614E-17 GRAD(Rho)x 0.4376595E-18 GRAD(Rho)y 0.2639517E-17 GRAD(Rho)z -0.3599051E-17 Laplacian 0.2621554E-01 (-1/4)Del**2(Rho)) -0.6553886E-02 Diamond 0.1174027E-02 Metallicity 0.5409913E+00 Ellipticity 0.4301688E+00 Gb(Abramov) 0.4960190E-02 Vb(Abramov) -0.3366494E-02 Hb(Abramov) 0.1593696E-02 Ex_ueg -0.8301575E-03 Ec_ueg -0.1962433E-03 Delta_ex -0.1617045E-02 Delta_ec 0.1290015E-02 Delta_et -0.7267665E-02 Pxc 0.4230247E+01 Qxc -0.1253509E+01 3,-1 32 3 -1 -1.434168 -2.075127 -1.895258 Rho 0.2434906E+00 |GRAD(Rho)| 0.1899856E-15 GRAD(Rho)x -0.6662422E-16 GRAD(Rho)y 0.1029992E-17 GRAD(Rho)z -0.1779176E-15 Laplacian 0.8916349E+00 (-1/4)Del**2(Rho)) -0.2229087E+00 Diamond 0.3188952E+01 Metallicity 0.7337752E+01 Ellipticity 0.2129392E-01 Gb(Abramov) 0.4212139E+00 Vb(Abramov) -0.6195192E+00 Hb(Abramov) -0.1983052E+00 Ex_ueg -0.1122952E+00 Ec_ueg -0.1468074E-01 Delta_ex -0.1080316E+00 Delta_ec 0.1942800E-01 Delta_et -0.2684064E+00 Pxc 0.7649152E+01 Qxc -0.5560615E+01 3,-1 33 3 -1 0.257442 1.569123 -1.401058 Rho 0.1309468E+00 |GRAD(Rho)| 0.1111977E-15 GRAD(Rho)x 0.1083660E-15 GRAD(Rho)y -0.4282599E-17 GRAD(Rho)z -0.2456396E-16 Laplacian 0.5440526E+00 (-1/4)Del**2(Rho)) -0.1360131E+00 Diamond 0.9598167E+00 Metallicity 0.4276915E+01 Ellipticity 0.2463671E-01 Gb(Abramov) 0.1876282E+00 Vb(Abramov) -0.2392433E+00 Hb(Abramov) -0.5161506E-01 Ex_ueg -0.4911096E-01 Ec_ueg -0.7235236E-02 Delta_ex -0.5680267E-01 Delta_ec 0.1476523E-01 Delta_et -0.1935160E+00 Pxc 0.6787748E+01 Qxc -0.3847057E+01 3,-1 34 3 +1 0.641522 0.574484 -0.676193 Rho 0.2396096E-01 |GRAD(Rho)| 0.5203840E-16 GRAD(Rho)x 0.2941679E-16 GRAD(Rho)y -0.2475528E-16 GRAD(Rho)z -0.3506885E-16 Laplacian 0.8722066E-01 (-1/4)Del**2(Rho)) -0.2180516E-01 Diamond 0.1069684E-01 Metallicity 0.1573382E+01 Ellipticity -0.5995849E+01 Gb(Abramov) 0.2025475E-01 Vb(Abramov) -0.1870434E-01 Hb(Abramov) 0.1550413E-02 Ex_ueg -0.5101806E-02 Ec_ueg -0.1036544E-02 Delta_ex -0.5356311E-02 Delta_ec 0.1467092E-02 Delta_et -0.1281947E-01 Pxc 0.4921941E+01 Qxc -0.3650971E+01 3,+1 35 3 -1 0.198957 0.880500 2.317806 Rho 0.2006408E+00 |GRAD(Rho)| 0.1870208E-14 GRAD(Rho)x -0.2610759E-15 GRAD(Rho)y -0.1706968E-14 GRAD(Rho)z -0.7181755E-15 Laplacian 0.5423085E+00 (-1/4)Del**2(Rho)) -0.1355771E+00 Diamond 0.1515559E+01 Metallicity 0.8737732E+01 Ellipticity 0.1272815E-01 Gb(Abramov) 0.2878242E+00 Vb(Abramov) -0.4400713E+00 Hb(Abramov) -0.1522471E+00 Ex_ueg -0.8675157E-01 Ec_ueg -0.1176091E-01 Delta_ex -0.6235010E-01 Delta_ec 0.1223720E-01 Delta_et -0.1664953E+00 Pxc 0.7376264E+01 Qxc -0.5095127E+01 3,-1 36 3 -1 -0.203703 2.188633 1.704393 Rho 0.5093033E-01 |GRAD(Rho)| 0.6983484E-16 GRAD(Rho)x 0.5089807E-16 GRAD(Rho)y -0.2318778E-16 GRAD(Rho)z 0.4181648E-16 Laplacian 0.1253015E+00 (-1/4)Del**2(Rho)) -0.3132537E-01 Diamond 0.1038243E+00 Metallicity 0.3848438E+01 Ellipticity 0.1123156E-01 Gb(Abramov) 0.4097587E-01 Vb(Abramov) -0.5062637E-01 Hb(Abramov) -0.9650501E-02 Ex_ueg -0.1394292E-01 Ec_ueg -0.2466364E-02 Delta_ex -0.1198909E-01 Delta_ec 0.6638193E-02 Delta_et -0.7120869E-01 Pxc 0.5653230E+01 Qxc -0.1806078E+01 3,-1 37 3 -1 0.076436 0.054004 1.243023 Rho 0.1735545E+00 |GRAD(Rho)| 0.4341159E-14 GRAD(Rho)x 0.5784219E-16 GRAD(Rho)y 0.3074797E-15 GRAD(Rho)z 0.4329870E-14 Laplacian 0.4439297E+00 (-1/4)Del**2(Rho)) -0.1109824E+00 Diamond 0.1095096E+01 Metallicity 0.8382216E+01 Ellipticity 0.7616426E-02 Gb(Abramov) 0.2290347E+00 Vb(Abramov) -0.3470870E+00 Hb(Abramov) -0.1180523E+00 Ex_ueg -0.7149895E-01 Ec_ueg -0.9968026E-02 Delta_ex -0.4962177E-01 Delta_ec 0.1119407E-01 Delta_et -0.1527452E+00 Pxc 0.7172829E+01 Qxc -0.4432861E+01 3,-1 38 3 +1 1.826066 -0.452495 1.172021 Rho 0.5115989E-02 |GRAD(Rho)| 0.9138779E-17 GRAD(Rho)x 0.3639123E-17 GRAD(Rho)y 0.1285802E-17 GRAD(Rho)z -0.8283766E-17 Laplacian 0.2177421E-01 (-1/4)Del**2(Rho)) -0.5443552E-02 Diamond 0.5025750E-03 Metallicity 0.4807141E+00 Ellipticity -0.2122426E+01 Gb(Abramov) 0.4065167E-02 Vb(Abramov) -0.2686781E-02 Hb(Abramov) 0.1378385E-02 Ex_ueg -0.6510653E-03 Ec_ueg -0.1519077E-03 Delta_ex -0.1068398E-02 Delta_ec 0.6517260E-03 Delta_et -0.3577555E-02 Pxc 0.4285927E+01 Qxc -0.1639336E+01 3,+1 39 3 -1 0.659660 -0.461122 2.318435 Rho 0.1608828E+00 |GRAD(Rho)| 0.1017705E-13 GRAD(Rho)x -0.6713380E-14 GRAD(Rho)y 0.6817463E-14 GRAD(Rho)z -0.3467712E-14 Laplacian 0.3654621E+00 (-1/4)Del**2(Rho)) -0.9136553E-01 Diamond 0.8507757E+00 Metallicity 0.8973324E+01 Ellipticity 0.7495512E-01 Gb(Abramov) 0.1975524E+00 Vb(Abramov) -0.3037393E+00 Hb(Abramov) -0.1061869E+00 Ex_ueg -0.6462458E-01 Ec_ueg -0.9143769E-02 Delta_ex -0.4034179E-01 Delta_ec 0.9842756E-02 Delta_et -0.1341191E+00 Pxc 0.7067609E+01 Qxc -0.4098628E+01 3,-1 40 3 -1 0.999098 -0.117706 -0.459382 Rho 0.3187907E-01 |GRAD(Rho)| 0.2109904E-15 GRAD(Rho)x 0.1334731E-15 GRAD(Rho)y -0.4284278E-16 GRAD(Rho)z -0.1576907E-15 Laplacian 0.1179975E+00 (-1/4)Del**2(Rho)) -0.2949937E-01 Diamond 0.2997411E-01 Metallicity 0.1871759E+01 Ellipticity 0.8019142E-01 Gb(Abramov) 0.2886886E-01 Vb(Abramov) -0.2823835E-01 Hb(Abramov) 0.6305071E-03 Ex_ueg -0.7465505E-02 Ec_ueg -0.1440933E-02 Delta_ex -0.8494843E-02 Delta_ec 0.3180481E-02 Delta_et -0.2971500E-01 Pxc 0.5181022E+01 Qxc -0.2670930E+01 3,-1 41 3 -1 1.520884 0.638541 -1.505581 Rho 0.1580891E+00 |GRAD(Rho)| 0.5339529E-15 GRAD(Rho)x 0.9904187E-16 GRAD(Rho)y -0.5170018E-15 GRAD(Rho)z 0.8947378E-16 Laplacian 0.6216828E+00 (-1/4)Del**2(Rho)) -0.1554207E+00 Diamond 0.1340025E+01 Metallicity 0.5123274E+01 Ellipticity 0.2017608E-01 Gb(Abramov) 0.2363243E+00 Vb(Abramov) -0.3172278E+00 Hb(Abramov) -0.8090357E-01 Ex_ueg -0.6313270E-01 Ec_ueg -0.8963328E-02 Delta_ex -0.6761631E-01 Delta_ec 0.1553680E-01 Delta_et -0.2082158E+00 Pxc 0.7043443E+01 Qxc -0.4352009E+01 3,-1 42 3 -1 1.358665 -1.036414 -1.391957 Rho 0.1483481E+00 |GRAD(Rho)| 0.3298606E-13 GRAD(Rho)x 0.2382456E-13 GRAD(Rho)y 0.4894333E-14 GRAD(Rho)z -0.2228264E-13 Laplacian 0.5930624E+00 (-1/4)Del**2(Rho)) -0.1482656E+00 Diamond 0.1181474E+01 Metallicity 0.4830396E+01 Ellipticity 0.3389598E-01 Gb(Abramov) 0.2182073E+00 Vb(Abramov) -0.2881491E+00 Hb(Abramov) -0.6994173E-01 Ex_ueg -0.5799996E-01 Ec_ueg -0.8337852E-02 Delta_ex -0.6347093E-01 Delta_ec 0.1500774E-01 Delta_et -0.1992891E+00 Pxc 0.6956223E+01 Qxc -0.4229214E+01 3,-1 43 3 -1 2.061025 -0.578879 1.290155 Rho 0.5231060E-02 |GRAD(Rho)| 0.1074543E-14 GRAD(Rho)x -0.1003121E-14 GRAD(Rho)y 0.3709151E-15 GRAD(Rho)z -0.1039840E-15 Laplacian 0.2227801E-01 (-1/4)Del**2(Rho)) -0.5569501E-02 Diamond 0.7797332E-03 Metallicity 0.4875881E+00 Ellipticity 0.7356793E+00 Gb(Abramov) 0.4165605E-02 Vb(Abramov) -0.2761708E-02 Hb(Abramov) 0.1403897E-02 Ex_ueg -0.6706635E-03 Ec_ueg -0.1568698E-03 Delta_ex -0.1316422E-02 Delta_ec 0.1056909E-02 Delta_et -0.5675335E-02 Pxc 0.4275288E+01 Qxc -0.1245540E+01 3,-1 44 3 -1 2.579210 -0.350163 -2.064235 Rho 0.2451745E+00 |GRAD(Rho)| 0.1287442E-10 GRAD(Rho)x 0.7997395E-11 GRAD(Rho)y -0.1525353E-11 GRAD(Rho)z -0.9973243E-11 Laplacian 0.8865843E+00 (-1/4)Del**2(Rho)) -0.2216461E+00 Diamond 0.3207160E+01 Metallicity 0.7464809E+01 Ellipticity 0.1976480E-01 Gb(Abramov) 0.4235217E+00 Vb(Abramov) -0.6253972E+00 Hb(Abramov) -0.2018756E+00 Ex_ueg -0.1133319E+00 Ec_ueg -0.1479755E-01 Delta_ex -0.1076649E+00 Delta_ec 0.1936898E-01 Delta_et -0.2680536E+00 Pxc 0.7658831E+01 Qxc -0.5558625E+01 3,-1 45 3 -1 -1.723758 -0.015334 3.146109 Rho 0.3315151E+00 |GRAD(Rho)| 0.9278133E-14 GRAD(Rho)x -0.8283072E-14 GRAD(Rho)y -0.1493736E-14 GRAD(Rho)z 0.3904256E-14 Laplacian -0.1738856E+01 (-1/4)Del**2(Rho)) 0.4347141E+00 Diamond 0.6289808E+01 Metallicity -0.6292961E+01 Ellipticity 0.1776545E-01 Gb(Abramov) 0.1661304E+00 Vb(Abramov) -0.7669748E+00 Hb(Abramov) -0.6008445E+00 Ex_ueg -0.1694557E+00 Ec_ueg -0.2099552E-01 Delta_ex 0.1757528E+00 Delta_ec 0.6035739E-01 Delta_et -0.1454840E+01 Pxc 0.8071040E+01 Qxc 0.2911870E+01 3,-1 46 3 -1 -0.797380 2.312314 -0.259068 Rho 0.1569462E+00 |GRAD(Rho)| 0.1508013E-15 GRAD(Rho)x 0.6654291E-17 GRAD(Rho)y 0.1014813E-15 GRAD(Rho)z 0.1113476E-15 Laplacian 0.6044130E+00 (-1/4)Del**2(Rho)) -0.1511033E+00 Diamond 0.1323347E+01 Metallicity 0.5206317E+01 Ellipticity 0.1123492E+00 Gb(Abramov) 0.2318507E+00 Vb(Abramov) -0.3125982E+00 Hb(Abramov) -0.8074749E-01 Ex_ueg -0.6252486E-01 Ec_ueg -0.8889642E-02 Delta_ex -0.6591873E-01 Delta_ec 0.1566616E-01 Delta_et -0.2110671E+00 Pxc 0.7033451E+01 Qxc -0.4207714E+01 3,-1 47 3 -1 -0.542147 2.547785 1.123474 Rho 0.2967639E+00 |GRAD(Rho)| 0.1252630E-11 GRAD(Rho)x -0.4078257E-12 GRAD(Rho)y 0.1175380E-11 GRAD(Rho)z 0.1457510E-12 Laplacian -0.1449160E+01 (-1/4)Del**2(Rho)) 0.3622900E+00 Diamond 0.4824642E+01 Metallicity -0.6278392E+01 Ellipticity 0.3259015E-02 Gb(Abramov) 0.1375731E+00 Vb(Abramov) -0.6374363E+00 Hb(Abramov) -0.4998632E+00 Ex_ueg -0.1461952E+00 Ec_ueg -0.1845132E-01 Delta_ex 0.1392945E+00 Delta_ec 0.5199713E-01 Delta_et -0.1191625E+01 Pxc 0.7923290E+01 Qxc 0.2678888E+01 3,-1 48 3 -1 2.552039 -0.219031 -0.577363 Rho 0.2455361E+00 |GRAD(Rho)| 0.1498719E-16 GRAD(Rho)x -0.3415237E-17 GRAD(Rho)y 0.1232941E-16 GRAD(Rho)z -0.7806256E-17 Laplacian 0.8697863E+00 (-1/4)Del**2(Rho)) -0.2174466E+00 Diamond 0.3182107E+01 Metallicity 0.7627687E+01 Ellipticity 0.5336571E-02 Gb(Abramov) 0.4214001E+00 Vb(Abramov) -0.6253536E+00 Hb(Abramov) -0.2039535E+00 Ex_ueg -0.1135548E+00 Ec_ueg -0.1482265E-01 Delta_ex -0.1058213E+00 Delta_ec 0.1927132E-01 Delta_et -0.2679806E+00 Pxc 0.7660899E+01 Qxc -0.5491131E+01 3,-1 49 3 -1 -1.401647 -2.027464 -0.407137 Rho 0.2457253E+00 |GRAD(Rho)| 0.4363942E-15 GRAD(Rho)x 0.1387779E-15 GRAD(Rho)y 0.1846396E-15 GRAD(Rho)z -0.3702550E-15 Laplacian 0.8697347E+00 (-1/4)Del**2(Rho)) -0.2174337E+00 Diamond 0.3185807E+01 Metallicity 0.7637941E+01 Ellipticity 0.2916381E-02 Gb(Abramov) 0.4217467E+00 Vb(Abramov) -0.6260597E+00 Hb(Abramov) -0.2043130E+00 Ex_ueg -0.1136715E+00 Ec_ueg -0.1483579E-01 Delta_ex -0.1058412E+00 Delta_ec 0.1927437E-01 Delta_et -0.2680685E+00 Pxc 0.7661981E+01 Qxc -0.5491293E+01 3,-1 50 3 -1 -0.067864 -1.659224 -1.316506 Rho 0.1438683E+00 |GRAD(Rho)| 0.5992954E-14 GRAD(Rho)x -0.5914811E-14 GRAD(Rho)y 0.3281626E-15 GRAD(Rho)z 0.9070944E-15 Laplacian 0.5755459E+00 (-1/4)Del**2(Rho)) -0.1438865E+00 Diamond 0.1106343E+01 Metallicity 0.4729427E+01 Ellipticity 0.3197531E-01 Gb(Abramov) 0.2093411E+00 Vb(Abramov) -0.2747957E+00 Hb(Abramov) -0.6545459E-01 Ex_ueg -0.5567650E-01 Ec_ueg -0.8052161E-02 Delta_ex -0.6114778E-01 Delta_ec 0.1469833E-01 Delta_et -0.1943810E+00 Pxc 0.6914480E+01 Qxc -0.4160185E+01 3,-1 51 3 -1 1.164341 -1.248446 3.286828 Rho 0.3315054E+00 |GRAD(Rho)| 0.5414472E-14 GRAD(Rho)x -0.4240658E-14 GRAD(Rho)y 0.3054138E-14 GRAD(Rho)z -0.1416181E-14 Laplacian -0.1748096E+01 (-1/4)Del**2(Rho)) 0.4370241E+00 Diamond 0.6312297E+01 Metallicity -0.6259391E+01 Ellipticity 0.1646084E-01 Gb(Abramov) 0.1645680E+00 Vb(Abramov) -0.7661602E+00 Hb(Abramov) -0.6015922E+00 Ex_ueg -0.1694491E+00 Ec_ueg -0.2099480E-01 Delta_ex 0.1767218E+00 Delta_ec 0.6061194E-01 Delta_et -0.1461207E+01 Pxc 0.8071001E+01 Qxc 0.2915627E+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 25 28 33 41 24 46 23 50 49 32 29 42 44 48 40 31 43 47 37 39 30 35 51 45 36 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 7 9 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 16 15 18 14 15 16 17 19 20 18 1.981266 1.899886 1.963810 1.897779 1.756948 1.905848 2.438479 1.932225 1.735975 1.737936 2.475086 1.920672 1.735513 1.736349 2.574847 3.076306 3.155839 1.016890 1.725831 1.767474 1.777058 1.665649 0.983698 0.983893 1.670969 1.981867 1.900261 1.964343 1.898117 1.756950 1.906981 2.440356 1.932712 1.736029 1.737969 2.476464 1.921143 1.735558 1.736396 2.576175 3.088121 3.169023 1.017033 1.725850 1.767980 1.777441 1.665688 0.984069 0.984249 1.675230 26 25 26 26 21 28 28 23 22 23 29 28 24 23 29 33 35 17 22 25 25 27 20 22 24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Ta W O W O O O O O O O As O O O H H H -0.9905 -0.9930 2.2975 2.3667 -0.9847 2.3799 -0.7689 -0.7661 -0.7718 -0.8363 -0.8135 -0.7687 -1.0788 2.0214 -0.6809 -0.6860 -0.8757 0.2892 0.3279 0.3324 1.9433 1.9441 2.1042 2.1094 1.9448 2.1028 1.9704 1.9684 1.9708 1.9579 1.8779 1.9667 1.9256 0.9407 1.9025 1.9022 1.9642 0.5471 0.5828 0.5794 5.0137 5.0150 6.0603 6.1223 5.0042 6.1221 4.7615 4.7612 4.7640 4.8465 4.9048 4.7659 5.1228 1.4981 4.7404 4.7463 4.8756 0.1637 0.0893 0.0881 0.0334 0.0339 2.5070 3.3752 0.0357 3.3690 0.0371 0.0365 0.0370 0.0320 0.0308 0.0361 0.0304 10.5398 0.0379 0.0374 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 14.0310 14.0264 0.0000 14.0263 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 O O Ta W O W O O O O O O O As O O O H H H -0.953562 -0.949172 2.331488 2.414979 -0.934793 2.416633 -0.808388 -0.806302 -0.811707 -0.892919 -0.647715 -0.812666 -1.105919 2.313064 -0.564998 -0.568403 -0.893316 0.036261 0.122804 0.114632 -0.771479 -0.765896 1.876720 1.926694 -0.745762 1.929223 -0.673179 -0.680232 -0.681208 -0.770775 -0.756491 -0.691096 -0.810946 1.664336 -0.672342 -0.674632 -0.800300 0.308812 0.401095 0.387458 -0.824502 -0.821635 1.870926 1.980052 -0.779757 1.975356 -0.701997 -0.670352 -0.706803 -0.730393 -0.957038 -0.691673 -0.817449 1.751025 -0.612364 -0.576687 -0.935126 0.616721 0.326181 0.305514 -1.15355999 -1.93465658 9.57913115 9.84039381 -3.20736552 -3.10614213 -6.62419330 -12.77497105 -3.89324364 15.98233657 -122.6351 137.3713 -30.4512 -131.0221 -2.6912 -149.4283 Jun19-2024 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:51 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:58 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:40:05 Nodes: 1 Procs: 1 Jun19-2024 11:40:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:40:11 Nodes: 1 Procs: 1 Jun19-2024 11:40:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:40:16 Nodes: 1 Procs: 5 *** (NO TITLE) *** -1 -5.20721777 -5.40994717 -5.46086150 -5.45766003 -5.46810285 -5.47416032 -5.47467086 -5.47821137 -5.47967160 -5.48205307 -5.48332495 -5.48393370 -5.48688533 -5.48782072 -5.48867817 -5.48910821 -5.48971573 -5.48996258 -5.49013460 -5.49033559 -5.49042008 -5.49050011 -5.49071816 -5.49082450 -5.49100283 -5.49117232 -5.49130744 -5.49133435 -5.49135945 -5.49137757 -5.49138153 -5.49138255 -5.49139074 GEOMETRY CONVERGED