ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 06:16:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 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 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 06:16:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.03 0.67 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 0 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 06:16:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.31 0.06 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 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 06:16:44 Nodes: 1 Procs: 1 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 0 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 06:16:46 Nodes: 1 Procs: 1 Apr16-2024 06:16:47 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 06:16:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 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 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 0 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 06:16:46 Nodes: 1 Procs: 1 Apr16-2024 06:16:47 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 06:16:49 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 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 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 06:16:44 Nodes: 1 Procs: 1 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 0 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 06:16:46 Nodes: 1 Procs: 1 Apr16-2024 06:16:47 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Apr16-2024 06:16:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 06:16:52 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1480.2201999999986 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Apr16-2024 06:16:50 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr16-2024 06:16:49 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr16-2024 06:16:47 1 1 Tantalum TZP 4d t21.Si ADF 2019 Apr16-2024 06:16:45 1 1 Silicon TZP 1s t21.H ADF 2019 Apr16-2024 06:16:44 1 1 Hydrogen TZP 1 1 -9.65205251 0.13374536 0.00100000 F 0.05181228 0.00066667 F 0.13374536 0.05181228 0.11401309 0.01000000 F 0.04704540 0.00666667 F Cartesian 1480.2201999999986 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(-1/4)Del**2(Rho)) -0.1116684E-01 Diamond 0.1477351E-02 Metallicity 0.7624487E+00 Ellipticity -0.1368933E+01 Gb(Abramov) 0.8863585E-02 Vb(Abramov) -0.6560329E-02 Hb(Abramov) 0.2303257E-02 Ex_ueg -0.1673100E-02 Ec_ueg -0.3854793E-03 Delta_ex -0.2117111E-02 Delta_ec 0.5855956E-03 Delta_et -0.4232550E-02 Pxc 0.4340312E+01 Qxc -0.3615312E+01 3,+1 35 3 -1 0.553221 2.319757 -3.588419 Rho 0.2354189E+00 |GRAD(Rho)| 0.7412075E-15 GRAD(Rho)x 0.8930438E-16 GRAD(Rho)y -0.4451192E-15 GRAD(Rho)z 0.5859029E-15 Laplacian 0.8869248E+00 (-1/4)Del**2(Rho)) -0.2217312E+00 Diamond 0.3041190E+01 Metallicity 0.6973679E+01 Ellipticity 0.2367683E-01 Gb(Abramov) 0.4055345E+00 Vb(Abramov) -0.5893378E+00 Hb(Abramov) -0.1838033E+00 Ex_ueg -0.1073594E+00 Ec_ueg -0.1412301E-01 Delta_ex -0.1064917E+00 Delta_ec 0.1947369E-01 Delta_et -0.2685590E+00 Pxc 0.7601738E+01 Qxc -0.5468492E+01 3,-1 36 3 +1 1.145640 0.975145 0.889920 Rho 0.1493661E-01 |GRAD(Rho)| 0.8084293E-17 GRAD(Rho)x -0.2984243E-17 GRAD(Rho)y -0.3314904E-17 GRAD(Rho)z -0.6742515E-17 Laplacian 0.6304038E-01 (-1/4)Del**2(Rho)) -0.1576010E-01 Diamond 0.3144676E-02 Metallicity 0.9902570E+00 Ellipticity -0.1437958E+01 Gb(Abramov) 0.1310782E-01 Vb(Abramov) -0.1045555E-01 Hb(Abramov) 0.2652274E-02 Ex_ueg -0.2716781E-02 Ec_ueg -0.5967755E-03 Delta_ex -0.3226755E-02 Delta_ec 0.7151700E-03 Delta_et -0.5722842E-02 Pxc 0.4552433E+01 Qxc -0.4511871E+01 3,+1 37 3 -1 0.348555 -1.441746 1.875203 Rho 0.4695267E-01 |GRAD(Rho)| 0.4230517E-16 GRAD(Rho)x 0.2049153E-16 GRAD(Rho)y -0.1969436E-16 GRAD(Rho)z 0.3133620E-16 Laplacian 0.1865296E+00 (-1/4)Del**2(Rho)) -0.4663240E-01 Diamond 0.8556812E-01 Metallicity 0.2257525E+01 Ellipticity 0.4532562E-01 Gb(Abramov) 0.4863390E-01 Vb(Abramov) -0.5063540E-01 Hb(Abramov) -0.2001502E-02 Ex_ueg -0.1251023E-01 Ec_ueg -0.2247134E-02 Delta_ex -0.1505490E-01 Delta_ec 0.5456555E-02 Delta_et -0.5657256E-01 Pxc 0.5567195E+01 Qxc -0.2759048E+01 3,-1 38 3 -1 1.567808 1.932301 -0.328059 Rho 0.9429920E-01 |GRAD(Rho)| 0.4431125E-15 GRAD(Rho)x -0.3553269E-15 GRAD(Rho)y -0.2561766E-15 GRAD(Rho)z -0.6682074E-16 Laplacian 0.3708469E+00 (-1/4)Del**2(Rho)) -0.9271173E-01 Diamond 0.4234415E+00 Metallicity 0.3630211E+01 Ellipticity 0.9481303E-01 Gb(Abramov) 0.1179017E+00 Vb(Abramov) -0.1430916E+00 Hb(Abramov) -0.2518994E-01 Ex_ueg -0.3170023E-01 Ec_ueg -0.4981032E-02 Delta_ex -0.3553589E-01 Delta_ec 0.1026843E-01 Delta_et -0.1258229E+00 Pxc 0.6364190E+01 Qxc -0.3460692E+01 3,-1 39 3 -1 -1.989598 0.142569 -1.201101 Rho 0.5289488E-01 |GRAD(Rho)| 0.1339263E-15 GRAD(Rho)x -0.6300273E-16 GRAD(Rho)y 0.2243790E-16 GRAD(Rho)z -0.1160321E-15 Laplacian 0.2052910E+00 (-1/4)Del**2(Rho)) -0.5132274E-01 Diamond 0.1087211E+00 Metallicity 0.2501877E+01 Ellipticity 0.2754653E-01 Gb(Abramov) 0.5561570E-01 Vb(Abramov) -0.5990865E-01 Hb(Abramov) -0.4292953E-02 Ex_ueg -0.1466459E-01 Ec_ueg -0.2575506E-02 Delta_ex -0.1699487E-01 Delta_ec 0.5855708E-02 Delta_et -0.6257082E-01 Pxc 0.5693867E+01 Qxc -0.2902274E+01 3,-1 40 3 +1 -2.019381 0.897503 -0.038946 Rho 0.1178597E-01 |GRAD(Rho)| 0.1295480E-16 GRAD(Rho)x 0.1151965E-16 GRAD(Rho)y -0.4662069E-17 GRAD(Rho)z -0.3659182E-17 Laplacian 0.4798116E-01 (-1/4)Del**2(Rho)) -0.1199529E-01 Diamond 0.1627631E-02 Metallicity 0.8766330E+00 Ellipticity -0.1309286E+01 Gb(Abramov) 0.9749437E-02 Vb(Abramov) -0.7503585E-02 Hb(Abramov) 0.2245852E-02 Ex_ueg -0.1980943E-02 Ec_ueg -0.4496975E-03 Delta_ex -0.2273882E-02 Delta_ec 0.4916718E-03 Delta_et -0.3772233E-02 Pxc 0.4405057E+01 Qxc -0.4624797E+01 3,+1 41 3 -1 1.028139 -2.213841 2.609487 Rho 0.1496236E+00 |GRAD(Rho)| 0.1231501E-14 GRAD(Rho)x -0.1096589E-14 GRAD(Rho)y -0.4983129E-15 GRAD(Rho)z -0.2564612E-15 Laplacian 0.5703529E+00 (-1/4)Del**2(Rho)) -0.1425882E+00 Diamond 0.1161123E+01 Metallicity 0.5094910E+01 Ellipticity 0.6191830E-01 Gb(Abramov) 0.2161378E+00 Vb(Abramov) -0.2896874E+00 Hb(Abramov) -0.7354961E-01 Ex_ueg -0.5866584E-01 Ec_ueg -0.8419425E-02 Delta_ex -0.6130052E-01 Delta_ec 0.1463696E-01 Delta_et -0.1951389E+00 Pxc 0.6967915E+01 Qxc -0.4188063E+01 3,-1 42 3 -1 -0.189638 -2.687327 1.376871 Rho 0.1753818E+00 |GRAD(Rho)| 0.3002047E-15 GRAD(Rho)x -0.8727827E-16 GRAD(Rho)y -0.1979347E-16 GRAD(Rho)z -0.2865546E-15 Laplacian 0.6992110E+00 (-1/4)Del**2(Rho)) -0.1748027E+00 Diamond 0.1706310E+01 Metallicity 0.5415591E+01 Ellipticity 0.3783159E-02 Gb(Abramov) 0.2743118E+00 Vb(Abramov) -0.3738210E+00 Hb(Abramov) -0.9950910E-01 Ex_ueg -0.7250441E-01 Ec_ueg -0.1008766E-01 Delta_ex -0.7803465E-01 Delta_ec 0.1700126E-01 Delta_et -0.2306512E+00 Pxc 0.7187437E+01 Qxc -0.4589933E+01 3,-1 43 3 +1 0.923570 -1.358114 2.141005 Rho 0.3464531E-01 |GRAD(Rho)| 0.1798835E-15 GRAD(Rho)x -0.6551567E-16 GRAD(Rho)y -0.1528043E-15 GRAD(Rho)z 0.6867762E-16 Laplacian 0.1410818E+00 (-1/4)Del**2(Rho)) -0.3527045E-01 Diamond 0.2359566E-01 Metallicity 0.1798386E+01 Ellipticity -0.2353364E+01 Gb(Abramov) 0.3408528E-01 Vb(Abramov) -0.3290011E-01 Hb(Abramov) 0.1185168E-02 Ex_ueg -0.8341503E-02 Ec_ueg -0.1585614E-02 Delta_ex -0.9207069E-02 Delta_ec 0.1724641E-02 Delta_et -0.1641942E-01 Pxc 0.5260741E+01 Qxc -0.5338543E+01 3,+1 44 3 -1 3.383783 2.344690 -0.230360 Rho 0.2374384E+00 |GRAD(Rho)| 0.8910475E-15 GRAD(Rho)x -0.8696386E-15 GRAD(Rho)y 0.1110494E-15 GRAD(Rho)z 0.1592557E-15 Laplacian 0.8650665E+00 (-1/4)Del**2(Rho)) -0.2162666E+00 Diamond 0.3030980E+01 Metallicity 0.7252401E+01 Ellipticity 0.2781461E-01 Gb(Abramov) 0.4055865E+00 Vb(Abramov) -0.5949063E+00 Hb(Abramov) -0.1893198E+00 Ex_ueg -0.1085891E+00 Ec_ueg -0.1426221E-01 Delta_ex -0.1042833E+00 Delta_ec 0.1927440E-01 Delta_et -0.2673338E+00 Pxc 0.7613762E+01 Qxc -0.5410456E+01 3,-1 45 3 -1 2.331946 2.046282 0.787338 Rho 0.1456727E+00 |GRAD(Rho)| 0.1996666E-15 GRAD(Rho)x -0.1349764E-15 GRAD(Rho)y -0.5009014E-16 GRAD(Rho)z 0.1383442E-15 Laplacian 0.6056711E+00 (-1/4)Del**2(Rho)) -0.1514178E+00 Diamond 0.1192717E+01 Metallicity 0.4588526E+01 Ellipticity 0.1146317E-01 Gb(Abramov) 0.2167426E+00 Vb(Abramov) -0.2820674E+00 Hb(Abramov) -0.6532481E-01 Ex_ueg -0.5660949E-01 Ec_ueg -0.8167081E-02 Delta_ex -0.6465798E-01 Delta_ec 0.1562190E-01 Delta_et -0.2074139E+00 Pxc 0.6931422E+01 Qxc -0.4138932E+01 3,-1 46 3 -1 -2.566019 1.519179 0.365891 Rho 0.3100345E-01 |GRAD(Rho)| 0.4906725E-16 GRAD(Rho)x 0.2625820E-16 GRAD(Rho)y 0.5719736E-17 GRAD(Rho)z 0.4105346E-16 Laplacian 0.9909732E-01 (-1/4)Del**2(Rho)) -0.2477433E-01 Diamond 0.3832028E-01 Metallicity 0.2127656E+01 Ellipticity 0.4079115E-01 Gb(Abramov) 0.2530143E-01 Vb(Abramov) -0.2582853E-01 Hb(Abramov) -0.5270984E-03 Ex_ueg -0.7193361E-02 Ec_ueg -0.1395482E-02 Delta_ex -0.8232999E-02 Delta_ec 0.4721180E-02 Delta_et -0.4369989E-01 Pxc 0.5154750E+01 Qxc -0.1743843E+01 3,-1 47 3 -1 0.964245 0.968264 -3.093128 Rho 0.2421657E+00 |GRAD(Rho)| 0.2467612E-15 GRAD(Rho)x -0.3003240E-16 GRAD(Rho)y 0.2144552E-15 GRAD(Rho)z 0.1183136E-15 Laplacian 0.8596580E+00 (-1/4)Del**2(Rho)) -0.2149145E+00 Diamond 0.3099153E+01 Metallicity 0.7541800E+01 Ellipticity 0.5430258E-02 Gb(Abramov) 0.4134167E+00 Vb(Abramov) -0.6119189E+00 Hb(Abramov) -0.1985022E+00 Ex_ueg -0.1114812E+00 Ec_ueg -0.1458895E-01 Delta_ex -0.1042436E+00 Delta_ec 0.1918162E-01 Delta_et -0.2668566E+00 Pxc 0.7641486E+01 Qxc -0.5434559E+01 3,-1 48 3 +1 1.286759 2.022777 -1.430069 Rho 0.3875882E-01 |GRAD(Rho)| 0.5945866E-11 GRAD(Rho)x 0.3647387E-11 GRAD(Rho)y 0.1953027E-11 GRAD(Rho)z 0.4270314E-11 Laplacian 0.1652961E+00 (-1/4)Del**2(Rho)) -0.4132403E-01 Diamond 0.3656368E-01 Metallicity 0.1850553E+01 Ellipticity -0.3774222E+01 Gb(Abramov) 0.4029474E-01 Vb(Abramov) -0.3926544E-01 Hb(Abramov) 0.1029293E-02 Ex_ueg -0.9687518E-02 Ec_ueg -0.1803644E-02 Delta_ex -0.1139411E-01 Delta_ec 0.2480074E-02 Delta_et -0.2420804E-01 Pxc 0.5371081E+01 Qxc -0.4594261E+01 3,+1 49 3 +1 -0.630236 0.958362 -1.212698 Rho 0.1159638E-01 |GRAD(Rho)| 0.7529958E-16 GRAD(Rho)x 0.6991749E-16 GRAD(Rho)y -0.2793006E-16 GRAD(Rho)z -0.1218033E-17 Laplacian 0.4977827E-01 (-1/4)Del**2(Rho)) -0.1244457E-01 Diamond 0.1800497E-02 Metallicity 0.8224530E+00 Ellipticity -0.1347165E+01 Gb(Abramov) 0.1000222E-01 Vb(Abramov) -0.7559879E-02 Hb(Abramov) 0.2442344E-02 Ex_ueg -0.1938572E-02 Ec_ueg -0.4409689E-03 Delta_ex -0.2393798E-02 Delta_ec 0.5906486E-03 Delta_et -0.4435304E-02 Pxc 0.4396164E+01 Qxc -0.4052830E+01 3,+1 50 3 -1 -1.985192 1.157433 -2.188384 Rho 0.1461397E+00 |GRAD(Rho)| 0.5321443E-09 GRAD(Rho)x 0.4440996E-09 GRAD(Rho)y 0.2541305E-09 GRAD(Rho)z -0.1461876E-09 Laplacian 0.6183462E+00 (-1/4)Del**2(Rho)) -0.1545866E+00 Diamond 0.1221160E+01 Metallicity 0.4518510E+01 Ellipticity 0.1358922E-01 Gb(Abramov) 0.2194745E+00 Vb(Abramov) -0.2843625E+00 Hb(Abramov) -0.6488795E-01 Ex_ueg -0.5685161E-01 Ec_ueg -0.8196860E-02 Delta_ex -0.6605032E-01 Delta_ec 0.1591406E-01 Delta_et -0.2113428E+00 Pxc 0.6935779E+01 Qxc -0.4150438E+01 3,-1 51 3 -1 1.387574 2.321424 -2.370826 Rho 0.1548729E+00 |GRAD(Rho)| 0.1271999E-12 GRAD(Rho)x -0.5082309E-13 GRAD(Rho)y 0.3088124E-13 GRAD(Rho)z -0.1124419E-12 Laplacian 0.5808845E+00 (-1/4)Del**2(Rho)) -0.1452211E+00 Diamond 0.1243468E+01 Metallicity 0.5298452E+01 Ellipticity 0.6921848E-01 Gb(Abramov) 0.2250553E+00 Vb(Abramov) -0.3048894E+00 Hb(Abramov) -0.7983416E-01 Ex_ueg -0.6142600E-01 Ec_ueg -0.8756175E-02 Delta_ex -0.6306781E-01 Delta_ec 0.1496598E-01 Delta_et -0.2009298E+00 Pxc 0.7015164E+01 Qxc -0.4214079E+01 3,-1 52 3 -1 2.061813 -1.038326 2.697233 Rho 0.1334105E+00 |GRAD(Rho)| 0.2381197E-11 GRAD(Rho)x 0.1478758E-11 GRAD(Rho)y 0.1864432E-11 GRAD(Rho)z 0.8524208E-13 Laplacian 0.5102369E+00 (-1/4)Del**2(Rho)) -0.1275592E+00 Diamond 0.9141177E+00 Metallicity 0.4704260E+01 Ellipticity 0.5821110E-01 Gb(Abramov) 0.1850515E+00 Vb(Abramov) -0.2425437E+00 Hb(Abramov) -0.5749222E-01 Ex_ueg -0.5034679E-01 Ec_ueg -0.7390162E-02 Delta_ex -0.5343589E-01 Delta_ec 0.1365298E-01 Delta_et -0.1792460E+00 Pxc 0.6812677E+01 Qxc -0.3913862E+01 3,-1 53 3 -1 -2.553739 -1.733020 -1.399179 Rho 0.9421835E-01 |GRAD(Rho)| 0.1900874E-15 GRAD(Rho)x -0.1627455E-15 GRAD(Rho)y 0.2215838E-16 GRAD(Rho)z -0.9568762E-16 Laplacian 0.3948830E+00 (-1/4)Del**2(Rho)) -0.9872074E-01 Diamond 0.4777794E+00 Metallicity 0.3404374E+01 Ellipticity 0.3733246E-01 Gb(Abramov) 0.1218275E+00 Vb(Abramov) -0.1449344E+00 Hb(Abramov) -0.2310681E-01 Ex_ueg -0.3166400E-01 Ec_ueg -0.4976172E-02 Delta_ex -0.3833822E-01 Delta_ec 0.1184059E-01 Delta_et -0.1460792E+00 Pxc 0.6363124E+01 Qxc -0.3237864E+01 3,-1 54 3 -1 -1.665349 -3.008016 -1.474619 Rho 0.2094990E+00 |GRAD(Rho)| 0.6639180E-13 GRAD(Rho)x -0.1910427E-13 GRAD(Rho)y 0.4124039E-13 GRAD(Rho)z 0.4839553E-13 Laplacian 0.7713946E+00 (-1/4)Del**2(Rho)) -0.1928487E+00 Diamond 0.2325252E+01 Metallicity 0.6601457E+01 Ellipticity 0.2360392E-01 Gb(Abramov) 0.3407461E+00 Vb(Abramov) -0.4886436E+00 Hb(Abramov) -0.1478975E+00 Ex_ueg -0.9189552E-01 Ec_ueg -0.1235621E-01 Delta_ex -0.9002936E-01 Delta_ec 0.1781767E-01 Delta_et -0.2454440E+00 Pxc 0.7437195E+01 Qxc -0.5052814E+01 3,-1 55 3 -1 -1.554426 -1.349667 -0.641456 Rho 0.7980215E-01 |GRAD(Rho)| 0.3024857E-14 GRAD(Rho)x -0.1191203E-14 GRAD(Rho)y -0.2731661E-14 GRAD(Rho)z -0.5184807E-15 Laplacian 0.3554270E+00 (-1/4)Del**2(Rho)) -0.8885675E-01 Diamond 0.3417903E+00 Metallicity 0.2867832E+01 Ellipticity 0.1285600E+00 Gb(Abramov) 0.1017089E+00 Vb(Abramov) -0.1145610E+00 Hb(Abramov) -0.1285212E-01 Ex_ueg -0.2537491E-01 Ec_ueg -0.4118768E-02 Delta_ex -0.3301259E-01 Delta_ec 0.1061700E-01 Delta_et -0.1259128E+00 Pxc 0.6160800E+01 Qxc -0.3109410E+01 3,-1 56 3 +1 -2.132064 -0.942394 -1.183237 Rho 0.3271662E-01 |GRAD(Rho)| 0.7517804E-17 GRAD(Rho)x 0.2804104E-17 GRAD(Rho)y -0.8218271E-18 GRAD(Rho)z 0.6926686E-17 Laplacian 0.1331883E+00 (-1/4)Del**2(Rho)) -0.3329709E-01 Diamond 0.2331616E-01 Metallicity 0.1731520E+01 Ellipticity -0.3356596E+01 Gb(Abramov) 0.3180715E-01 Vb(Abramov) -0.3031722E-01 Hb(Abramov) 0.1489933E-02 Ex_ueg -0.7728162E-02 Ec_ueg -0.1484566E-02 Delta_ex -0.8760397E-02 Delta_ec 0.2000009E-02 Delta_et -0.1882840E-01 Pxc 0.5205671E+01 Qxc -0.4380178E+01 3,+1 57 3 -1 2.237548 2.652173 -1.117500 Rho 0.1308752E+00 |GRAD(Rho)| 0.1635199E-14 GRAD(Rho)x 0.1368443E-14 GRAD(Rho)y 0.3121537E-15 GRAD(Rho)z 0.8389285E-15 Laplacian 0.5001388E+00 (-1/4)Del**2(Rho)) -0.1250347E+00 Diamond 0.8759670E+00 Metallicity 0.4648203E+01 Ellipticity 0.6203359E-01 Gb(Abramov) 0.1802209E+00 Vb(Abramov) -0.2354071E+00 Hb(Abramov) -0.5518621E-01 Ex_ueg -0.4907515E-01 Ec_ueg -0.7230739E-02 Delta_ex -0.5214168E-01 Delta_ec 0.1345152E-01 Delta_et -0.1760570E+00 Pxc 0.6787018E+01 Qxc -0.3876267E+01 3,-1 58 3 -1 2.390207 3.436193 0.182469 Rho 0.2383764E+00 |GRAD(Rho)| 0.7560891E-15 GRAD(Rho)x 0.2155733E-15 GRAD(Rho)y -0.6754580E-15 GRAD(Rho)z -0.2625938E-15 Laplacian 0.8536030E+00 (-1/4)Del**2(Rho)) -0.2134008E+00 Diamond 0.3006341E+01 Metallicity 0.7398254E+01 Ellipticity 0.2383204E-01 Gb(Abramov) 0.4053994E+00 Vb(Abramov) -0.5973980E+00 Hb(Abramov) -0.1919986E+00 Ex_ueg -0.1091615E+00 Ec_ueg -0.1432695E-01 Delta_ex -0.1030142E+00 Delta_ec 0.1900939E-01 Delta_et -0.2637527E+00 Pxc 0.7619310E+01 Qxc -0.5419121E+01 3,-1 59 3 -1 -3.183027 1.051564 -1.104087 Rho 0.2265204E+00 |GRAD(Rho)| 0.3882626E-15 GRAD(Rho)x 0.3315490E-15 GRAD(Rho)y -0.1236262E-15 GRAD(Rho)z -0.1598114E-15 Laplacian 0.8123511E+00 (-1/4)Del**2(Rho)) -0.2030878E+00 Diamond 0.2697211E+01 Metallicity 0.7140277E+01 Ellipticity 0.1181041E-01 Gb(Abramov) 0.3770757E+00 Vb(Abramov) -0.5510636E+00 Hb(Abramov) -0.1739879E+00 Ex_ueg -0.1019831E+00 Ec_ueg -0.1351229E-01 Delta_ex -0.9678164E-01 Delta_ec 0.1842818E-01 Delta_et -0.2553725E+00 Pxc 0.7547434E+01 Qxc -0.5251829E+01 3,-1 60 3 -1 -3.429947 0.965624 -2.583028 Rho 0.2338748E+00 |GRAD(Rho)| 0.2674675E-15 GRAD(Rho)x 0.1050592E-15 GRAD(Rho)y -0.1496470E-15 GRAD(Rho)z 0.1952106E-15 Laplacian 0.8802178E+00 (-1/4)Del**2(Rho)) -0.2200544E+00 Diamond 0.2988440E+01 Metallicity 0.6950172E+01 Ellipticity 0.1415388E-01 Gb(Abramov) 0.4016057E+00 Vb(Abramov) -0.5831569E+00 Hb(Abramov) -0.1815512E+00 Ex_ueg -0.1064216E+00 Ec_ueg -0.1401673E-01 Delta_ex -0.1054723E+00 Delta_ec 0.1930552E-01 Delta_et -0.2659258E+00 Pxc 0.7592471E+01 Qxc -0.5463324E+01 3,-1 61 3 -1 -2.677908 -2.805794 -0.292091 Rho 0.2101670E+00 |GRAD(Rho)| 0.3106214E-15 GRAD(Rho)x 0.2990230E-15 GRAD(Rho)y 0.6391372E-16 GRAD(Rho)z -0.5464379E-16 Laplacian 0.7756851E+00 (-1/4)Del**2(Rho)) -0.1939213E+00 Diamond 0.2349451E+01 Metallicity 0.6599868E+01 Ellipticity 0.2317255E-01 Gb(Abramov) 0.3425900E+00 Vb(Abramov) -0.4912587E+00 Hb(Abramov) -0.1486687E+00 Ex_ueg -0.9228641E-01 Ec_ueg -0.1240127E-01 Delta_ex -0.9061877E-01 Delta_ec 0.1792695E-01 Delta_et -0.2471010E+00 Pxc 0.7441688E+01 Qxc -0.5054889E+01 3,-1 62 3 -1 1.428503 -0.206914 1.964015 Rho 0.9992995E-01 |GRAD(Rho)| 0.1038187E-14 GRAD(Rho)x 0.9033505E-15 GRAD(Rho)y 0.1025283E-15 GRAD(Rho)z 0.5012775E-15 Laplacian 0.3986790E+00 (-1/4)Del**2(Rho)) -0.9966974E-01 Diamond 0.4906403E+00 Metallicity 0.3719483E+01 Ellipticity 0.1008394E+00 Gb(Abramov) 0.1282331E+00 Vb(Abramov) -0.1567966E+00 Hb(Abramov) -0.2856341E-01 Ex_ueg -0.3424885E-01 Ec_ueg -0.5320809E-02 Delta_ex -0.3876404E-01 Delta_ec 0.1097254E-01 Delta_et -0.1361037E+00 Pxc 0.6436774E+01 Qxc -0.3532822E+01 3,-1 63 3 -1 -0.671853 0.151729 0.022888 Rho 0.1425479E+00 |GRAD(Rho)| 0.4088438E-12 GRAD(Rho)x 0.2407367E-12 GRAD(Rho)y 0.2414232E-12 GRAD(Rho)z 0.2256412E-12 Laplacian 0.7768183E+00 (-1/4)Del**2(Rho)) -0.1942046E+00 Diamond 0.1790491E+01 Metallicity 0.3450604E+01 Ellipticity 0.2672028E-01 Gb(Abramov) 0.2411569E+00 Vb(Abramov) -0.2881092E+00 Hb(Abramov) -0.4695232E-01 Ex_ueg -0.5499622E-01 Ec_ueg -0.7968192E-02 Delta_ex -0.8569028E-01 Delta_ec 0.2585479E-01 Delta_et -0.3542922E+00 Pxc 0.6901969E+01 Qxc -0.3314291E+01 3,-1 64 3 -1 -0.692568 0.969650 0.765480 Rho 0.1393853E+00 |GRAD(Rho)| 0.3132098E-12 GRAD(Rho)x 0.1908988E-12 GRAD(Rho)y -0.1987082E-12 GRAD(Rho)z -0.1489063E-12 Laplacian 0.7021729E+00 (-1/4)Del**2(Rho)) -0.1755432E+00 Diamond 0.1575097E+01 Metallicity 0.3677314E+01 Ellipticity 0.8775989E-01 Gb(Abramov) 0.2246168E+00 Vb(Abramov) -0.2736903E+00 Hb(Abramov) -0.4907353E-01 Ex_ueg -0.5337539E-01 Ec_ueg -0.7767523E-02 Delta_ex -0.7705549E-01 Delta_ec 0.2347923E-01 Delta_et -0.3202937E+00 Pxc 0.6871610E+01 Qxc -0.3281857E+01 3,-1 65 3 -1 0.148238 0.891540 0.021141 Rho 0.1307222E+00 |GRAD(Rho)| 0.1627175E-15 GRAD(Rho)x -0.2531099E-16 GRAD(Rho)y -0.7081949E-16 GRAD(Rho)z 0.1442946E-15 Laplacian 0.6632993E+00 (-1/4)Del**2(Rho)) -0.1658248E+00 Diamond 0.1379928E+01 Metallicity 0.3497996E+01 Ellipticity 0.3979836E-01 Gb(Abramov) 0.2072256E+00 Vb(Abramov) -0.2486265E+00 Hb(Abramov) -0.4140081E-01 Ex_ueg -0.4899866E-01 Ec_ueg -0.7221130E-02 Delta_ex -0.7176306E-01 Delta_ec 0.2254142E-01 Delta_et -0.3035791E+00 Pxc 0.6785456E+01 Qxc -0.3183609E+01 3,-1 66 3 -1 -0.371211 1.687601 -2.600968 Rho 0.1445407E+00 |GRAD(Rho)| 0.2313302E-15 GRAD(Rho)x -0.1870520E-15 GRAD(Rho)y 0.6142683E-16 GRAD(Rho)z 0.1214577E-15 Laplacian 0.6117358E+00 (-1/4)Del**2(Rho)) -0.1529339E+00 Diamond 0.1195839E+01 Metallicity 0.4484350E+01 Ellipticity 0.5674182E-02 Gb(Abramov) 0.2162575E+00 Vb(Abramov) -0.2795811E+00 Hb(Abramov) -0.6332359E-01 Ex_ueg -0.5602372E-01 Ec_ueg -0.8094961E-02 Delta_ex -0.6520636E-01 Delta_ec 0.1585364E-01 Delta_et -0.2103473E+00 Pxc 0.6920814E+01 Qxc -0.4113023E+01 3,-1 67 3 -1 0.674171 1.580965 -1.640215 Rho 0.6346679E-01 |GRAD(Rho)| 0.3979574E-15 GRAD(Rho)x -0.1322494E-16 GRAD(Rho)y 0.4339900E-16 GRAD(Rho)z -0.3953628E-15 Laplacian 0.2535575E+00 (-1/4)Del**2(Rho)) -0.6338938E-01 Diamond 0.1749850E+00 Metallicity 0.2744401E+01 Ellipticity 0.1905574E-01 Gb(Abramov) 0.7125390E-01 Vb(Abramov) -0.7911841E-01 Hb(Abramov) -0.7864515E-02 Ex_ueg -0.1869737E-01 Ec_ueg -0.3171780E-02 Delta_ex -0.2208714E-01 Delta_ec 0.7385841E-02 Delta_et -0.8270303E-01 Pxc 0.5894911E+01 Qxc -0.2990471E+01 3,-1 68 3 -1 2.283383 0.840064 2.005469 Rho 0.1383122E+00 |GRAD(Rho)| 0.1318517E-12 GRAD(Rho)x 0.1071788E-12 GRAD(Rho)y -0.7675260E-13 GRAD(Rho)z 0.2574031E-14 Laplacian 0.5756721E+00 (-1/4)Del**2(Rho)) -0.1439180E+00 Diamond 0.1068267E+01 Metallicity 0.4427979E+01 Ellipticity 0.9608430E-02 Gb(Abramov) 0.2021564E+00 Vb(Abramov) -0.2603947E+00 Hb(Abramov) -0.5823834E-01 Ex_ueg -0.5282820E-01 Ec_ueg -0.7699579E-02 Delta_ex -0.6071852E-01 Delta_ec 0.1509781E-01 Delta_et -0.1990211E+00 Pxc 0.6861180E+01 Qxc -0.4021678E+01 3,-1 69 3 -1 2.355073 0.272752 3.404000 Rho 0.2378472E+00 |GRAD(Rho)| 0.4078261E-14 GRAD(Rho)x -0.1232552E-15 GRAD(Rho)y -0.1414504E-14 GRAD(Rho)z -0.3823114E-14 Laplacian 0.8536977E+00 (-1/4)Del**2(Rho)) -0.2134244E+00 Diamond 0.2998592E+01 Metallicity 0.7370085E+01 Ellipticity 0.2436223E-01 Gb(Abramov) 0.4044423E+00 Vb(Abramov) -0.5954602E+00 Hb(Abramov) -0.1910179E+00 Ex_ueg -0.1088385E+00 Ec_ueg -0.1429042E-01 Delta_ex -0.1029657E+00 Delta_ec 0.1902345E-01 Delta_et -0.2639228E+00 Pxc 0.7616183E+01 Qxc -0.5412567E+01 3,-1 70 3 -1 -0.581734 -2.224432 2.844894 Rho 0.2364476E+00 |GRAD(Rho)| 0.1063662E-14 GRAD(Rho)x 0.8142358E-15 GRAD(Rho)y -0.4975404E-15 GRAD(Rho)z -0.4699474E-15 Laplacian 0.8490686E+00 (-1/4)Del**2(Rho)) -0.2122672E+00 Diamond 0.2970575E+01 Metallicity 0.7337732E+01 Ellipticity 0.2742914E-02 Gb(Abramov) 0.4011047E+00 Vb(Abramov) -0.5899423E+00 Hb(Abramov) -0.1888375E+00 Ex_ueg -0.1079854E+00 Ec_ueg -0.1419389E-01 Delta_ex -0.1023008E+00 Delta_ec 0.1904379E-01 Delta_et -0.2645332E+00 Pxc 0.7607876E+01 Qxc -0.5371871E+01 3,-1 71 3 -1 3.255608 -0.256124 2.277750 Rho 0.2370343E+00 |GRAD(Rho)| 0.7772754E-14 GRAD(Rho)x 0.6267773E-15 GRAD(Rho)y -0.2653910E-14 GRAD(Rho)z -0.7278710E-14 Laplacian 0.8659655E+00 (-1/4)Del**2(Rho)) -0.2164914E+00 Diamond 0.3025108E+01 Metallicity 0.7224333E+01 Ellipticity 0.2987408E-01 Gb(Abramov) 0.4049952E+00 Vb(Abramov) -0.5934991E+00 Hb(Abramov) -0.1885039E+00 Ex_ueg -0.1083428E+00 Ec_ueg -0.1423434E-01 Delta_ex -0.1043301E+00 Delta_ec 0.1927696E-01 Delta_et -0.2672340E+00 Pxc 0.7611364E+01 Qxc -0.5412168E+01 3,-1 72 3 -1 0.081362 0.164549 0.864516 Rho 0.1396277E+00 |GRAD(Rho)| 0.1347159E-15 GRAD(Rho)x 0.3291546E-16 GRAD(Rho)y 0.9371188E-16 GRAD(Rho)z -0.9101115E-16 Laplacian 0.7452210E+00 (-1/4)Del**2(Rho)) -0.1863052E+00 Diamond 0.1692319E+01 Metallicity 0.3474941E+01 Ellipticity 0.2766972E-01 Gb(Abramov) 0.2321035E+00 Vb(Abramov) -0.2779017E+00 Hb(Abramov) -0.4579822E-01 Ex_ueg -0.5349920E-01 Ec_ueg -0.7782881E-02 Delta_ex -0.8200017E-01 Delta_ec 0.2524510E-01 Delta_et -0.3450414E+00 Pxc 0.6873957E+01 Qxc -0.3248162E+01 3,-1 73 3 -1 -1.936134 1.623133 0.927436 Rho 0.3212695E+00 |GRAD(Rho)| 0.7106814E-13 GRAD(Rho)x -0.5482676E-13 GRAD(Rho)y 0.3812977E-13 GRAD(Rho)z -0.2430693E-13 Laplacian -0.1654657E+01 (-1/4)Del**2(Rho)) 0.4136642E+00 Diamond 0.5757748E+01 Metallicity -0.6276070E+01 Ellipticity 0.7644493E-02 Gb(Abramov) 0.1569214E+00 Vb(Abramov) -0.7275070E+00 Hb(Abramov) -0.5705856E+00 Ex_ueg -0.1625091E+00 Ec_ueg -0.2023840E-01 Delta_ex 0.1652215E+00 Delta_ec 0.5739078E-01 Delta_et -0.1365787E+01 Pxc 0.8029741E+01 Qxc 0.2878885E+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 35 36 41 37 70 42 33 52 47 67 51 35 66 60 44 38 45 57 58 53 54 55 61 32 31 39 59 50 62 68 69 71 72 63 65 64 73 46 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 16 19 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 30 30 1.925921 2.396552 1.749720 1.854741 1.755031 1.972445 1.740694 2.272935 1.914291 1.750360 1.921454 1.752700 1.748282 2.110221 1.923240 1.980575 1.746891 2.097006 1.796980 2.155013 1.795720 2.047160 1.851884 2.357746 1.766803 1.916739 2.082939 1.943630 1.747808 1.748902 1.646427 1.638025 1.674579 1.659590 0.993132 1.855222 1.926338 2.396957 1.749759 1.854948 1.755046 1.973297 1.740765 2.273575 1.914765 1.750367 1.921750 1.752713 1.748290 2.110721 1.923808 1.981437 1.746917 2.097574 1.797012 2.155571 1.795747 2.047407 1.852138 2.358361 1.766872 1.917019 2.083512 1.944136 1.747826 1.748910 1.646633 1.638064 1.674667 1.660007 0.993255 1.865844 23 27 21 22 22 23 21 27 23 20 25 22 20 27 26 23 23 25 23 25 22 24 22 27 23 23 25 23 21 20 21 20 21 20 19 25 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 W O W O O W O Ta W O W O O O O O Si O O O O O O O O O O O O H 2.3769 -1.0137 2.4195 -0.7997 -0.8218 2.3785 -0.8031 2.0916 2.3750 -0.9971 2.3759 -0.9498 -1.1220 -1.1268 -1.1437 -0.8278 2.0750 -0.9500 -0.8641 -1.0128 -1.0003 -0.8064 -1.0296 -0.8348 -0.8126 -1.0148 -0.8112 -0.8367 -0.8072 0.2933 2.1072 1.9370 2.1069 1.9659 1.9594 2.1115 1.9622 2.1294 2.1140 1.9411 2.1184 1.9414 1.8886 1.8846 1.8904 1.8540 2.3524 1.9410 1.9624 1.9268 1.9384 1.9610 1.9257 1.9637 1.9625 1.9300 1.9629 1.9577 1.9623 0.5657 6.1204 5.0431 6.1014 4.7980 4.8289 6.1177 4.8063 6.1142 6.1224 5.0226 6.1212 4.9817 5.2048 5.2152 5.2245 4.9424 6.9815 4.9822 4.8673 5.0543 5.0271 4.8114 5.0743 4.8368 4.8154 5.0552 4.8135 4.8457 4.8104 0.1410 3.3683 0.0336 3.3449 0.0358 0.0336 3.3652 0.0346 2.6342 3.3612 0.0335 3.3574 0.0267 0.0286 0.0269 0.0288 0.0314 0.5911 0.0268 0.0343 0.0316 0.0347 0.0341 0.0297 0.0342 0.0348 0.0297 0.0349 0.0332 0.0345 0.0000 14.0272 0.0000 14.0272 0.0000 0.0000 14.0270 0.0000 14.0306 14.0275 0.0000 14.0270 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 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 30 W O W O O W O Ta W O W O O O O O Si O O O O O O O O O O O O H 2.417303 -0.978039 2.444631 -0.840798 -0.870994 2.435634 -0.851458 2.271267 2.426592 -0.984880 2.441870 -1.027253 -1.032571 -1.053277 -1.038437 -0.623461 1.806587 -1.026682 -0.833317 -0.989171 -0.966616 -0.853249 -0.992063 -0.878930 -0.853958 -1.007500 -0.852540 -0.886263 -0.854248 0.051820 1.924197 -0.796107 1.934648 -0.729614 -0.766631 1.922163 -0.736975 1.834680 1.909793 -0.817488 1.928347 -0.945663 -0.759897 -0.792309 -0.763561 -0.781520 1.404989 -0.940693 -0.735367 -0.753480 -0.789805 -0.752361 -0.731854 -0.767093 -0.745838 -0.798594 -0.745713 -0.784475 -0.740915 0.317136 2.029685 -0.858340 2.095554 -0.742029 -0.753706 2.054384 -0.751565 1.954544 2.015499 -0.872062 2.073579 -0.943440 -0.872025 -0.876769 -0.902704 -0.830299 1.496336 -0.967648 -0.781123 -0.832601 -0.843348 -0.754504 -0.870918 -0.774295 -0.755470 -0.857150 -0.751288 -0.791541 -0.755298 0.418541 2.62552148 8.93700824 0.26417587 9.31843701 -3.88413740 -65.76008841 -47.23067116 -3.53904768 36.18048261 7.42318508 -208.5731 234.6032 -36.2573 -232.8696 -21.4641 -264.5610 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 Apr16-2024 06:16:44 Nodes: 1 Procs: 1 0 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Apr16-2024 06:16:45 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 06:16:46 Nodes: 1 Procs: 1 Apr16-2024 06:16:47 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 06:16:49 Nodes: 1 Procs: 1 Apr16-2024 06:16:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 06:16:52 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -9.65205251 -9.69980211 -9.70620930 -9.71087489 -9.71266396 -9.71399534 -9.71475569 -9.71559222 -9.71605832 -9.71651334 -9.71665217 -9.71680715 -9.71688967 -9.71697021 -9.71697987 -9.71699588 -9.71700206 -9.71695466 -9.71691064 -9.71694964 -9.71676184 -9.71715807 -9.71717306 -9.71707963 -9.71657870 -9.71680998 -9.71719604 -9.71745253 -9.71756756 -9.71761633 -9.71765473 -9.71767850 -9.71769391 -9.71770602 -9.71771525 -9.71771643 -9.71773829 -9.71773202 -9.71777956 -9.71781165 -9.71784701 -9.71788401 -9.71791356 -9.71796058 -9.71801806 -9.71807807 -9.71815002 -9.71823789 -9.71832572 -9.71843675 -9.71857079 -9.71870591 -9.71887550 -9.71905911 -9.71926375 -9.71947754 -9.71971570 -9.72010954 -9.72061610 -9.72099355 -9.72054272 -9.72077865 -9.72096738 -9.72108933 -9.72116241 -9.72123775 -9.72139226 -9.72147474 -9.72161554 -9.72173469 -9.72177076 -9.72188576 -9.72199022 -9.72205471 -9.72212553 -9.72218549 -9.72224120 -9.72227870 -9.72229085 -9.72230722 -9.72232226 -9.72236932 -9.72239033 -9.72239482 -9.72240323 -9.72241543 -9.72242751 -9.72243906 GEOMETRY CONVERGED