ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.04 1.96 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 1.83 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.59 0.06 1.97 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.32 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:50 Hydrogen (TZP) c5-44 c5-44 c5-44 c5-44 c5-44 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.09 3.24 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:32 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1442.0483999999985 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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 2019.304 Jun10-2024 15:28:56 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun10-2024 15:28:44 1 1 Oxygen TZP 1s t21.Mo ADF 2019.304 Jun10-2024 15:28:32 1 1 Molybdenum TZP 3d t21.As ADF 2019.304 Jun10-2024 15:28:20 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun10-2024 15:28:11 1 1 Hydrogen TZP 1 1 -9.03844088 0.22693520 0.00100000 F 0.06113321 0.00066667 F 0.22693520 0.06113321 0.23327833 0.01000000 F 0.08038030 0.00666667 F Cartesian 1442.0483999999985 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Rho 0.3189904E+03 3,-3 11 3 -3 -0.157532 -2.366378 -1.834479 Rho 0.3195103E+03 3,-3 12 3 -3 0.302234 -0.232355 1.787461 Rho 0.3190259E+03 3,-3 13 3 -3 -1.678561 -0.247403 -0.164794 Rho 0.3190858E+03 3,-3 14 3 -3 0.678510 1.210993 -0.644123 Rho 0.3190213E+03 3,-3 15 3 -3 -1.128956 2.082456 1.398058 Rho 0.3189614E+03 3,-3 16 3 -3 -2.179952 -4.111855 -1.164208 Rho 0.3194880E+03 3,-3 17 3 -3 -4.338178 1.016726 -1.140472 Rho 0.3193668E+03 3,-3 18 3 -3 2.391289 1.388229 1.354689 Rho 0.3187676E+03 3,-3 19 3 -3 1.897660 2.719392 -2.031670 Rho 0.3189258E+03 3,-3 20 3 -3 -0.272921 3.646509 -3.525941 Rho 0.3193379E+03 3,-3 21 3 -3 -1.612975 1.868829 -1.792299 Rho 0.3188170E+03 3,-3 22 3 -3 -1.242469 -1.836554 3.754143 Rho 0.3193445E+03 3,-3 23 3 -3 2.235165 0.751980 4.139175 Rho 0.3193624E+03 3,-3 24 3 -3 -0.937144 -2.683787 0.937323 Rho 0.3187909E+03 3,-3 25 3 -3 3.722752 3.410214 -0.042527 Rho 0.3193374E+03 3,-3 26 3 -3 0.078279 -4.170591 3.127700 Rho 0.3193315E+03 3,-3 27 3 -3 4.027998 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0.7176718E+01 Ellipticity 0.2452844E-01 Gb(Abramov) 0.4204221E+00 Vb(Abramov) -0.6151489E+00 Hb(Abramov) -0.1947268E+00 Ex_ueg -0.1114212E+00 Ec_ueg -0.1458218E-01 Delta_ex -0.1092147E+00 Delta_ec 0.1970608E-01 Delta_et -0.2722086E+00 Pxc 0.7640918E+01 Qxc -0.5542186E+01 3,-1 33 3 +1 -2.081237 -1.125136 -0.900830 Rho 0.3288108E-01 |GRAD(Rho)| 0.2438511E-15 GRAD(Rho)x 0.1984434E-15 GRAD(Rho)y 0.3869665E-16 GRAD(Rho)z 0.1363310E-15 Laplacian 0.1368550E+00 (-1/4)Del**2(Rho)) -0.3421376E-01 Diamond 0.2240233E-01 Metallicity 0.1699271E+01 Ellipticity -0.2429939E+01 Gb(Abramov) 0.3249891E-01 Vb(Abramov) -0.3078407E-01 Hb(Abramov) 0.1714846E-02 Ex_ueg -0.7780006E-02 Ec_ueg -0.1493152E-02 Delta_ex -0.8884228E-02 Delta_ec 0.1823298E-02 Delta_et -0.1718533E-01 Pxc 0.5210458E+01 Qxc -0.4872614E+01 3,+1 34 3 -1 -2.249927 0.106493 -1.018993 Rho 0.6338833E-01 |GRAD(Rho)| 0.6480913E-14 GRAD(Rho)x -0.4049006E-14 GRAD(Rho)y -0.4858703E-14 GRAD(Rho)z -0.1414494E-14 Laplacian 0.2552167E+00 (-1/4)Del**2(Rho)) -0.6380416E-01 Diamond 0.1759348E+00 Metallicity 0.2720944E+01 Ellipticity 0.3157981E-01 Gb(Abramov) 0.7147070E-01 Vb(Abramov) -0.7913724E-01 Hb(Abramov) -0.7666539E-02 Ex_ueg -0.1866655E-01 Ec_ueg -0.3167303E-02 Delta_ex -0.2222776E-01 Delta_ec 0.7439900E-02 Delta_et -0.8328572E-01 Pxc 0.5893516E+01 Qxc -0.2987643E+01 3,-1 35 3 -1 -2.209506 1.186557 -1.867301 Rho 0.1408625E+00 |GRAD(Rho)| 0.4422161E-15 GRAD(Rho)x 0.1754375E-15 GRAD(Rho)y 0.4048140E-15 GRAD(Rho)z 0.3004087E-16 Laplacian 0.5686249E+00 (-1/4)Del**2(Rho)) -0.1421562E+00 Diamond 0.1072113E+01 Metallicity 0.4621463E+01 Ellipticity 0.9927423E-02 Gb(Abramov) 0.2042658E+00 Vb(Abramov) -0.2663753E+00 Hb(Abramov) -0.6210954E-01 Ex_ueg -0.5413093E-01 Ec_ueg -0.7861171E-02 Delta_ex -0.6017150E-01 Delta_ec 0.1472165E-01 Delta_et -0.1943491E+00 Pxc 0.6885860E+01 Qxc -0.4087281E+01 3,-1 36 3 -1 -2.292674 -1.959023 -1.355646 Rho 0.1352733E+00 |GRAD(Rho)| 0.7806929E-15 GRAD(Rho)x 0.5942783E-15 GRAD(Rho)y -0.4128710E-15 GRAD(Rho)z 0.2930056E-15 Laplacian 0.5195407E+00 (-1/4)Del**2(Rho)) -0.1298852E+00 Diamond 0.9326113E+00 Metallicity 0.4728033E+01 Ellipticity 0.4659026E-01 Gb(Abramov) 0.1889403E+00 Vb(Abramov) -0.2479955E+00 Hb(Abramov) -0.5905517E-01 Ex_ueg -0.5128628E-01 Ec_ueg -0.7507567E-02 Delta_ex -0.5443440E-01 Delta_ec 0.1357416E-01 Delta_et -0.1780687E+00 Pxc 0.6831279E+01 Qxc -0.4010148E+01 3,-1 37 3 -1 -1.903170 -3.369466 -1.029304 Rho 0.2322674E+00 |GRAD(Rho)| 0.2493764E-12 GRAD(Rho)x 0.8450559E-13 GRAD(Rho)y 0.2311112E-12 GRAD(Rho)z 0.4043517E-13 Laplacian 0.8484253E+00 (-1/4)Del**2(Rho)) -0.2121063E+00 Diamond 0.2884000E+01 Metallicity 0.7128204E+01 Ellipticity 0.2098195E-01 Gb(Abramov) 0.3933937E+00 Vb(Abramov) -0.5746811E+00 Hb(Abramov) -0.1812874E+00 Ex_ueg -0.1054475E+00 Ec_ueg -0.1390622E-01 Delta_ex -0.1016318E+00 Delta_ec 0.1891719E-01 Delta_et -0.2616783E+00 Pxc 0.7582755E+01 Qxc -0.5372459E+01 3,-1 38 3 +1 -0.713214 -1.131975 0.847955 Rho 0.9191109E-02 |GRAD(Rho)| 0.8251263E-17 GRAD(Rho)x -0.2276938E-17 GRAD(Rho)y 0.6038121E-17 GRAD(Rho)z -0.5141983E-17 Laplacian 0.3856369E-01 (-1/4)Del**2(Rho)) -0.9640922E-02 Diamond 0.1126363E-02 Metallicity 0.7206335E+00 Ellipticity -0.1391540E+01 Gb(Abramov) 0.7585210E-02 Vb(Abramov) -0.5529498E-02 Hb(Abramov) 0.2055712E-02 Ex_ueg -0.1421921E-02 Ec_ueg -0.3315049E-03 Delta_ex -0.1790259E-02 Delta_ec 0.5400314E-03 Delta_et -0.3756665E-02 Pxc 0.4289292E+01 Qxc -0.3315101E+01 3,+1 39 3 -1 -1.604076 -1.340274 -0.500115 Rho 0.4586514E-01 |GRAD(Rho)| 0.6911103E-14 GRAD(Rho)x 0.4212748E-14 GRAD(Rho)y -0.3641611E-14 GRAD(Rho)z -0.4093260E-14 Laplacian 0.1886779E+00 (-1/4)Del**2(Rho)) -0.4716947E-01 Diamond 0.8686390E-01 Metallicity 0.2146331E+01 Ellipticity 0.5634852E-01 Gb(Abramov) 0.4831986E-01 Vb(Abramov) -0.4947025E-01 Hb(Abramov) -0.1150390E-02 Ex_ueg -0.1212538E-01 Ec_ueg -0.2187622E-02 Delta_ex -0.1528512E-01 Delta_ec 0.5781535E-02 Delta_et -0.5963087E-01 Pxc 0.5542722E+01 Qxc -0.2643783E+01 3,-1 40 3 +1 -0.967140 1.219385 -0.724583 Rho 0.1736807E-01 |GRAD(Rho)| 0.7036206E-14 GRAD(Rho)x -0.3062541E-15 GRAD(Rho)y 0.2328561E-14 GRAD(Rho)z 0.6632662E-14 Laplacian 0.6196417E-01 (-1/4)Del**2(Rho)) -0.1549104E-01 Diamond 0.4534611E-02 Metallicity 0.1295363E+01 Ellipticity -0.2816291E+01 Gb(Abramov) 0.1367178E-01 Vb(Abramov) -0.1185253E-01 Hb(Abramov) 0.1819259E-02 Ex_ueg -0.3321904E-02 Ec_ueg -0.7127228E-03 Delta_ex -0.3434089E-02 Delta_ec 0.9323241E-03 Delta_et -0.7564286E-02 Pxc 0.4660864E+01 Qxc -0.3683364E+01 3,+1 41 3 -1 -1.039843 0.240799 0.209638 Rho 0.1800914E+00 |GRAD(Rho)| 0.1546984E-13 GRAD(Rho)x 0.1029038E-13 GRAD(Rho)y 0.9301587E-14 GRAD(Rho)z 0.6848688E-14 Laplacian 0.4493506E+00 (-1/4)Del**2(Rho)) -0.1123376E+00 Diamond 0.1165600E+01 Metallicity 0.8807439E+01 Ellipticity 0.2252716E-01 Gb(Abramov) 0.2397929E+00 Vb(Abramov) -0.3672482E+00 Hb(Abramov) -0.1274553E+00 Ex_ueg -0.7511197E-01 Ec_ueg -0.1039689E-01 Delta_ex -0.5074656E-01 Delta_ec 0.1131812E-01 Delta_et -0.1553864E+00 Pxc 0.7224466E+01 Qxc -0.4483656E+01 3,-1 42 3 -1 -0.779896 1.367030 0.949524 Rho 0.1650303E+00 |GRAD(Rho)| 0.3857151E-12 GRAD(Rho)x -0.2002044E-12 GRAD(Rho)y 0.2935568E-12 GRAD(Rho)z -0.1500623E-12 Laplacian 0.3772922E+00 (-1/4)Del**2(Rho)) -0.9432306E-01 Diamond 0.9018365E+00 Metallicity 0.9068622E+01 Ellipticity 0.7733906E-01 Gb(Abramov) 0.2054454E+00 Vb(Abramov) -0.3165678E+00 Hb(Abramov) -0.1111223E+00 Ex_ueg -0.6685541E-01 Ec_ueg -0.9412510E-02 Delta_ex -0.4187500E-01 Delta_ec 0.1003944E-01 Delta_et -0.1371590E+00 Pxc 0.7102824E+01 Qxc -0.4171048E+01 3,-1 43 3 -1 -0.721407 -2.148059 3.240581 Rho 0.2442531E+00 |GRAD(Rho)| 0.2254312E-14 GRAD(Rho)x 0.1258976E-14 GRAD(Rho)y -0.8534840E-15 GRAD(Rho)z -0.1663871E-14 Laplacian 0.8680180E+00 (-1/4)Del**2(Rho)) -0.2170045E+00 Diamond 0.3157098E+01 Metallicity 0.7576777E+01 Ellipticity 0.4917251E-02 Gb(Abramov) 0.4187021E+00 Vb(Abramov) -0.6203998E+00 Hb(Abramov) -0.2016976E+00 Ex_ueg -0.1127643E+00 Ec_ueg -0.1473361E-01 Delta_ex -0.1054691E+00 Delta_ec 0.1927540E-01 Delta_et -0.2680503E+00 Pxc 0.7653544E+01 Qxc -0.5471694E+01 3,-1 44 3 -1 0.096948 -1.333179 2.172155 Rho 0.3857105E-01 |GRAD(Rho)| 0.5769270E-16 GRAD(Rho)x -0.4834123E-17 GRAD(Rho)y -0.5720098E-16 GRAD(Rho)z 0.5755589E-17 Laplacian 0.1549679E+00 (-1/4)Del**2(Rho)) -0.3874197E-01 Diamond 0.5455228E-01 Metallicity 0.1957976E+01 Ellipticity 0.1223832E+00 Gb(Abramov) 0.3847062E-01 Vb(Abramov) -0.3819927E-01 Hb(Abramov) 0.2713516E-03 Ex_ueg -0.9624991E-02 Ec_ueg -0.1793620E-02 Delta_ex -0.1191676E-01 Delta_ec 0.4555129E-02 Delta_et -0.4482089E-01 Pxc 0.5366238E+01 Qxc -0.2616118E+01 3,-1 45 3 -1 0.096872 0.945804 -0.013300 Rho 0.1716843E+00 |GRAD(Rho)| 0.4806490E-13 GRAD(Rho)x -0.2235365E-13 GRAD(Rho)y 0.3212881E-13 GRAD(Rho)z 0.2789782E-13 Laplacian 0.4221176E+00 (-1/4)Del**2(Rho)) -0.1055294E+00 Diamond 0.1037135E+01 Metallicity 0.8657599E+01 Ellipticity 0.3508464E-01 Gb(Abramov) 0.2226248E+00 Vb(Abramov) -0.3397202E+00 Hb(Abramov) -0.1170954E+00 Ex_ueg -0.7047351E-01 Ec_ueg -0.9845784E-02 Delta_ex -0.4713403E-01 Delta_ec 0.1081184E-01 Delta_et -0.1477091E+00 Pxc 0.7157735E+01 Qxc -0.4359482E+01 3,-1 46 3 -1 -0.079195 0.248200 1.156065 Rho 0.1842418E+00 |GRAD(Rho)| 0.3141957E-15 GRAD(Rho)x 0.1647987E-15 GRAD(Rho)y -0.1838807E-15 GRAD(Rho)z 0.1942890E-15 Laplacian 0.4747806E+00 (-1/4)Del**2(Rho)) -0.1186952E+00 Diamond 0.1269744E+01 Metallicity 0.8658324E+01 Ellipticity 0.2917859E-01 Gb(Abramov) 0.2504136E+00 Vb(Abramov) -0.3821321E+00 Hb(Abramov) -0.1317185E+00 Ex_ueg -0.7742882E-01 Ec_ueg -0.1067045E-01 Delta_ex -0.5395538E-01 Delta_ec 0.1194246E-01 Delta_et -0.1645475E+00 Pxc 0.7256376E+01 Qxc -0.4517944E+01 3,-1 47 3 -1 0.823084 -2.143326 2.818503 Rho 0.1546938E+00 |GRAD(Rho)| 0.1235509E-11 GRAD(Rho)x 0.1128530E-11 GRAD(Rho)y 0.4450496E-12 GRAD(Rho)z 0.2341657E-12 Laplacian 0.6027908E+00 (-1/4)Del**2(Rho)) -0.1506977E+00 Diamond 0.1278797E+01 Metallicity 0.5096065E+01 Ellipticity 0.4579955E-01 Gb(Abramov) 0.2284593E+00 Vb(Abramov) -0.3062210E+00 Hb(Abramov) -0.7776164E-01 Ex_ueg -0.6133134E-01 Ec_ueg -0.8744662E-02 Delta_ex -0.6533419E-01 Delta_ec 0.1536801E-01 Delta_et -0.2059011E+00 Pxc 0.7013575E+01 Qxc -0.4251310E+01 3,-1 48 3 -1 -0.091485 2.996252 -3.101368 Rho 0.2426995E+00 |GRAD(Rho)| 0.1612177E-14 GRAD(Rho)x 0.5186552E-15 GRAD(Rho)y -0.8931657E-15 GRAD(Rho)z 0.1237888E-14 Laplacian 0.8964075E+00 (-1/4)Del**2(Rho)) -0.2241019E+00 Diamond 0.3196337E+01 Metallicity 0.7259208E+01 Ellipticity 0.2528703E-01 Gb(Abramov) 0.4205349E+00 Vb(Abramov) -0.6169680E+00 Hb(Abramov) -0.1964331E+00 Ex_ueg -0.1118091E+00 Ec_ueg -0.1462592E-01 Delta_ex -0.1085323E+00 Delta_ec 0.1957774E-01 Delta_et -0.2705726E+00 Pxc 0.7644581E+01 Qxc -0.5543659E+01 3,-1 49 3 +1 1.089114 0.933809 0.911719 Rho 0.1431582E-01 |GRAD(Rho)| 0.1161759E-16 GRAD(Rho)x 0.3112846E-19 GRAD(Rho)y 0.1160300E-16 GRAD(Rho)z 0.5812234E-18 Laplacian 0.5635541E-01 (-1/4)Del**2(Rho)) -0.1408885E-01 Diamond 0.3020078E-02 Metallicity 0.1032059E+01 Ellipticity -0.1711783E+01 Gb(Abramov) 0.1181599E-01 Vb(Abramov) -0.9543127E-02 Hb(Abramov) 0.2272863E-02 Ex_ueg -0.2567281E-02 Ec_ueg -0.5675036E-03 Delta_ex -0.2935612E-02 Delta_ec 0.7896871E-03 Delta_et -0.6140036E-02 Pxc 0.4523814E+01 Qxc -0.3717437E+01 3,+1 50 3 -1 0.241813 1.540241 -3.233144 Rho 0.2471801E+00 |GRAD(Rho)| 0.2633779E-15 GRAD(Rho)x -0.1587001E-16 GRAD(Rho)y 0.2574980E-15 GRAD(Rho)z 0.5301749E-16 Laplacian 0.8771657E+00 (-1/4)Del**2(Rho)) -0.2192914E+00 Diamond 0.3238574E+01 Metallicity 0.7648108E+01 Ellipticity 0.9949452E-02 Gb(Abramov) 0.4257217E+00 Vb(Abramov) -0.6321520E+00 Hb(Abramov) -0.2064303E+00 Ex_ueg -0.1145697E+00 Ec_ueg -0.1493686E-01 Delta_ex -0.1069239E+00 Delta_ec 0.1942887E-01 Delta_et -0.2703767E+00 Pxc 0.7670264E+01 Qxc -0.5503352E+01 3,-1 51 3 -1 0.384508 1.698035 -1.573737 Rho 0.6209580E-01 |GRAD(Rho)| 0.8748036E-12 GRAD(Rho)x 0.6548387E-12 GRAD(Rho)y 0.5047968E-12 GRAD(Rho)z -0.2857408E-12 Laplacian 0.2531556E+00 (-1/4)Del**2(Rho)) -0.6328890E-01 Diamond 0.1703310E+00 Metallicity 0.2650509E+01 Ellipticity 0.2149876E-01 Gb(Abramov) 0.7015057E-01 Vb(Abramov) -0.7701224E-01 Hb(Abramov) -0.6861666E-02 Ex_ueg -0.1816079E-01 Ec_ueg -0.3093654E-02 Delta_ex -0.2195249E-01 Delta_ec 0.7417825E-02 Delta_et -0.8263186E-01 Pxc 0.5870336E+01 Qxc -0.2959425E+01 3,-1 52 3 +1 0.635595 -1.265513 2.348230 Rho 0.3156189E-01 |GRAD(Rho)| 0.2620536E-13 GRAD(Rho)x -0.2197235E-13 GRAD(Rho)y -0.1378301E-13 GRAD(Rho)z -0.3736998E-14 Laplacian 0.1270656E+00 (-1/4)Del**2(Rho)) -0.3176641E-01 Diamond 0.1966706E-01 Metallicity 0.1709451E+01 Ellipticity -0.2489251E+01 Gb(Abramov) 0.3022813E-01 Vb(Abramov) -0.2868984E-01 Hb(Abramov) 0.1538281E-02 Ex_ueg -0.7366633E-02 Ec_ueg -0.1424449E-02 Delta_ex -0.8155956E-02 Delta_ec 0.1695043E-02 Delta_et -0.1584233E-01 Pxc 0.5171566E+01 Qxc -0.4811652E+01 3,+1 53 3 +1 1.183557 1.961564 -1.378647 Rho 0.3817192E-01 |GRAD(Rho)| 0.7745173E-13 GRAD(Rho)x 0.6690946E-13 GRAD(Rho)y 0.3212475E-14 GRAD(Rho)z 0.3887896E-13 Laplacian 0.1679735E+00 (-1/4)Del**2(Rho)) -0.4199337E-01 Diamond 0.4197537E-01 Metallicity 0.1775330E+01 Ellipticity -0.1675217E+02 Gb(Abramov) 0.4042093E-01 Vb(Abramov) -0.3884849E-01 Hb(Abramov) 0.1572441E-02 Ex_ueg -0.9492423E-02 Ec_ueg -0.1772335E-02 Delta_ex -0.1187525E-01 Delta_ec 0.3137380E-02 Delta_et -0.3063025E-01 Pxc 0.5355884E+01 Qxc -0.3785085E+01 3,+1 54 3 -1 1.295082 -0.128809 2.163446 Rho 0.6806096E-01 |GRAD(Rho)| 0.3161782E-12 GRAD(Rho)x -0.2035333E-12 GRAD(Rho)y -0.2412438E-12 GRAD(Rho)z -0.1855424E-13 Laplacian 0.2785021E+00 (-1/4)Del**2(Rho)) -0.6962553E-01 Diamond 0.2125256E+00 Metallicity 0.2807253E+01 Ellipticity 0.4521062E-01 Gb(Abramov) 0.7899309E-01 Vb(Abramov) -0.8836065E-01 Hb(Abramov) -0.9367564E-02 Ex_ueg -0.2052339E-01 Ec_ueg -0.3435190E-02 Delta_ex -0.2473420E-01 Delta_ec 0.8167183E-02 Delta_et -0.9307968E-01 Pxc 0.5974457E+01 Qxc -0.3028486E+01 3,-1 55 3 -1 1.673025 1.593209 -0.512727 Rho 0.6628679E-01 |GRAD(Rho)| 0.1796230E-15 GRAD(Rho)x 0.1754476E-15 GRAD(Rho)y 0.3844767E-16 GRAD(Rho)z 0.2080842E-17 Laplacian 0.2715574E+00 (-1/4)Del**2(Rho)) -0.6788935E-01 Diamond 0.1995439E+00 Metallicity 0.2755053E+01 Ellipticity 0.3221641E-01 Gb(Abramov) 0.7643269E-01 Vb(Abramov) -0.8497603E-01 Hb(Abramov) -0.8543337E-02 Ex_ueg -0.1981319E-01 Ec_ueg -0.3333179E-02 Delta_ex -0.2394279E-01 Delta_ec 0.7945591E-02 Delta_et -0.8995547E-01 Pxc 0.5944232E+01 Qxc -0.3013343E+01 3,-1 56 3 -1 1.963696 -1.005647 2.808278 Rho 0.1348270E+00 |GRAD(Rho)| 0.2183670E-12 GRAD(Rho)x -0.8420770E-13 GRAD(Rho)y -0.1973772E-12 GRAD(Rho)z 0.4044033E-13 Laplacian 0.5287957E+00 (-1/4)Del**2(Rho)) -0.1321989E+00 Diamond 0.9563393E+00 Metallicity 0.4619767E+01 Ellipticity 0.4415029E-01 Gb(Abramov) 0.1899206E+00 Vb(Abramov) -0.2476424E+00 Hb(Abramov) -0.5772172E-01 Ex_ueg -0.5106079E-01 Ec_ueg -0.7479417E-02 Delta_ex -0.5548466E-01 Delta_ec 0.1404996E-01 Delta_et -0.1846519E+00 Pxc 0.6826841E+01 Qxc -0.3949098E+01 3,-1 57 3 -1 2.377504 0.696249 1.931830 Rho 0.1436907E+00 |GRAD(Rho)| 0.1116694E-15 GRAD(Rho)x 0.8034404E-16 GRAD(Rho)y -0.4705437E-16 GRAD(Rho)z 0.6165045E-16 Laplacian 0.6022466E+00 (-1/4)Del**2(Rho)) -0.1505616E+00 Diamond 0.1167131E+01 Metallicity 0.4510453E+01 Ellipticity 0.9118859E-02 Gb(Abramov) 0.2135580E+00 Vb(Abramov) -0.2765543E+00 Hb(Abramov) -0.6299631E-01 Ex_ueg -0.5558489E-01 Ec_ueg -0.8040862E-02 Delta_ex -0.6408313E-01 Delta_ec 0.1559542E-01 Delta_et -0.2066655E+00 Pxc 0.6912803E+01 Qxc -0.4109098E+01 3,-1 58 3 -1 2.298067 0.377389 3.443313 Rho 0.2468534E+00 |GRAD(Rho)| 0.1950031E-13 GRAD(Rho)x -0.8615070E-15 GRAD(Rho)y -0.1280172E-13 GRAD(Rho)z -0.1468454E-13 Laplacian 0.8703136E+00 (-1/4)Del**2(Rho)) -0.2175784E+00 Diamond 0.3205315E+01 Metallicity 0.7691351E+01 Ellipticity 0.1374648E-01 Gb(Abramov) 0.4239643E+00 Vb(Abramov) -0.6303501E+00 Hb(Abramov) -0.2063859E+00 Ex_ueg -0.1143678E+00 Ec_ueg -0.1491416E-01 Delta_ex -0.1060374E+00 Delta_ec 0.1925865E-01 Delta_et -0.2678787E+00 Pxc 0.7668408E+01 Qxc -0.5505962E+01 3,-1 59 3 -1 3.365475 1.377086 -0.774080 Rho 0.2472056E+00 |GRAD(Rho)| 0.3182911E-15 GRAD(Rho)x -0.2135878E-15 GRAD(Rho)y 0.2035047E-15 GRAD(Rho)z 0.1194791E-15 Laplacian 0.8765894E+00 (-1/4)Del**2(Rho)) -0.2191474E+00 Diamond 0.3238816E+01 Metallicity 0.7654454E+01 Ellipticity 0.1345608E-01 Gb(Abramov) 0.4256738E+00 Vb(Abramov) -0.6322003E+00 Hb(Abramov) -0.2065265E+00 Ex_ueg -0.1145855E+00 Ec_ueg -0.1493864E-01 Delta_ex -0.1068666E+00 Delta_ec 0.1943348E-01 Delta_et -0.2705232E+00 Pxc 0.7670409E+01 Qxc -0.5499099E+01 3,-1 60 3 -1 2.562557 1.667462 0.514754 Rho 0.1438380E+00 |GRAD(Rho)| 0.1596459E-15 GRAD(Rho)x 0.3923457E-16 GRAD(Rho)y -0.4256849E-16 GRAD(Rho)z 0.1487796E-15 Laplacian 0.6011642E+00 (-1/4)Del**2(Rho)) -0.1502910E+00 Diamond 0.1167918E+01 Metallicity 0.4526293E+01 Ellipticity 0.7813008E-02 Gb(Abramov) 0.2135709E+00 Vb(Abramov) -0.2768508E+00 Hb(Abramov) -0.6327986E-01 Ex_ueg -0.5566084E-01 Ec_ueg -0.8050230E-02 Delta_ex -0.6399921E-01 Delta_ec 0.1559077E-01 Delta_et -0.2066938E+00 Pxc 0.6914193E+01 Qxc -0.4104943E+01 3,-1 61 3 -1 3.281968 2.770135 -0.219811 Rho 0.2427649E+00 |GRAD(Rho)| 0.5897477E-13 GRAD(Rho)x 0.2464972E-13 GRAD(Rho)y -0.4854472E-13 GRAD(Rho)z -0.2266771E-13 Laplacian 0.8890631E+00 (-1/4)Del**2(Rho)) -0.2222658E+00 Diamond 0.3180830E+01 Metallicity 0.7322460E+01 Ellipticity 0.2714284E-01 Gb(Abramov) 0.4194326E+00 Vb(Abramov) -0.6165993E+00 Hb(Abramov) -0.1971668E+00 Ex_ueg -0.1118492E+00 Ec_ueg -0.1463045E-01 Delta_ex -0.1077013E+00 Delta_ec 0.1950613E-01 Delta_et -0.2699930E+00 Pxc 0.7644959E+01 Qxc -0.5521408E+01 3,-1 62 3 -1 3.266807 -0.338917 2.545543 Rho 0.2431042E+00 |GRAD(Rho)| 0.8383769E-14 GRAD(Rho)x 0.4523725E-14 GRAD(Rho)y -0.6124197E-14 GRAD(Rho)z 0.3509657E-14 Laplacian 0.8973883E+00 (-1/4)Del**2(Rho)) -0.2243471E+00 Diamond 0.3215086E+01 Metallicity 0.7271434E+01 Ellipticity 0.2711467E-01 Gb(Abramov) 0.4214522E+00 Vb(Abramov) -0.6185574E+00 Hb(Abramov) -0.1971051E+00 Ex_ueg -0.1120577E+00 Ec_ueg -0.1465396E-01 Delta_ex -0.1087447E+00 Delta_ec 0.1967186E-01 Delta_et -0.2722590E+00 Pxc 0.7646921E+01 Qxc -0.5527929E+01 3,-1 63 3 -1 -2.908566 -0.588884 -1.860175 Rho 0.1448106E+00 |GRAD(Rho)| 0.2682729E-14 GRAD(Rho)x -0.1510080E-15 GRAD(Rho)y 0.2659792E-14 GRAD(Rho)z -0.3158128E-15 Laplacian 0.5513449E+00 (-1/4)Del**2(Rho)) -0.1378362E+00 Diamond 0.1086062E+01 Metallicity 0.4991034E+01 Ellipticity 0.5078986E-01 Gb(Abramov) 0.2065483E+00 Vb(Abramov) -0.2752605E+00 Hb(Abramov) -0.6871213E-01 Ex_ueg -0.5616325E-01 Ec_ueg -0.8112151E-02 Delta_ex -0.5885708E-01 Delta_ec 0.1439125E-01 Delta_et -0.1912335E+00 Pxc 0.6923350E+01 Qxc -0.4089782E+01 3,-1 64 3 -1 1.064162 2.476341 -2.281392 Rho 0.1484144E+00 |GRAD(Rho)| 0.2908829E-11 GRAD(Rho)x 0.2079777E-11 GRAD(Rho)y -0.3614683E-12 GRAD(Rho)z 0.2001288E-11 Laplacian 0.5653097E+00 (-1/4)Del**2(Rho)) -0.1413274E+00 Diamond 0.1145771E+01 Metallicity 0.5071307E+01 Ellipticity 0.5824639E-01 Gb(Abramov) 0.2136707E+00 Vb(Abramov) -0.2860141E+00 Hb(Abramov) -0.7234331E-01 Ex_ueg -0.5803450E-01 Ec_ueg -0.8342087E-02 Delta_ex -0.6069919E-01 Delta_ec 0.1464626E-01 Delta_et -0.1952830E+00 Pxc 0.6956832E+01 Qxc -0.4144349E+01 3,-1 65 3 -1 -0.797230 2.023193 -2.174894 Rho 0.1380512E+00 |GRAD(Rho)| 0.1000010E-14 GRAD(Rho)x 0.7876458E-15 GRAD(Rho)y 0.5705614E-15 GRAD(Rho)z -0.2325817E-15 Laplacian 0.5583037E+00 (-1/4)Del**2(Rho)) -0.1395759E+00 Diamond 0.1029457E+01 Metallicity 0.4551381E+01 Ellipticity 0.1307805E-01 Gb(Abramov) 0.1989278E+00 Vb(Abramov) -0.2582797E+00 Hb(Abramov) -0.5935190E-01 Ex_ueg -0.5269534E-01 Ec_ueg -0.7683066E-02 Delta_ex -0.5881255E-01 Delta_ec 0.1456489E-01 Delta_et -0.1917704E+00 Pxc 0.6858634E+01 Qxc -0.4037966E+01 3,-1 66 3 -1 -0.544599 -2.597041 1.723850 Rho 0.1537712E+00 |GRAD(Rho)| 0.2482977E-11 GRAD(Rho)x -0.1074578E-11 GRAD(Rho)y -0.1997810E-12 GRAD(Rho)z -0.2229471E-11 Laplacian 0.6598413E+00 (-1/4)Del**2(Rho)) -0.1649603E+00 Diamond 0.1381883E+01 Metallicity 0.4609267E+01 Ellipticity 0.2673682E-03 Gb(Abramov) 0.2366979E+00 Vb(Abramov) -0.3084355E+00 Hb(Abramov) -0.7173760E-01 Ex_ueg -0.6084408E-01 Ec_ueg -0.8685359E-02 Delta_ex -0.7133611E-01 Delta_ec 0.1671126E-01 Delta_et -0.2233920E+00 Pxc 0.7005361E+01 Qxc -0.4268744E+01 3,-1 67 3 -1 -0.818951 -2.437068 -1.389628 Rho 0.2353455E+00 |GRAD(Rho)| 0.4223664E-15 GRAD(Rho)x -0.3154486E-15 GRAD(Rho)y 0.1571619E-15 GRAD(Rho)z 0.2327782E-15 Laplacian 0.8232395E+00 (-1/4)Del**2(Rho)) -0.2058099E+00 Diamond 0.2884079E+01 Metallicity 0.7509256E+01 Ellipticity 0.5167581E-02 Gb(Abramov) 0.3947864E+00 Vb(Abramov) -0.5837630E+00 Hb(Abramov) -0.1889766E+00 Ex_ueg -0.1073148E+00 Ec_ueg -0.1411796E-01 Delta_ex -0.9917757E-01 Delta_ec 0.1868498E-01 Delta_et -0.2603287E+00 Pxc 0.7601299E+01 Qxc -0.5307877E+01 3,-1 68 3 -1 -0.005919 -3.410747 2.900613 Rho 0.2427705E+00 |GRAD(Rho)| 0.2136409E-15 GRAD(Rho)x -0.4910081E-16 GRAD(Rho)y -0.9118140E-16 GRAD(Rho)z -0.1868622E-15 Laplacian 0.8866022E+00 (-1/4)Del**2(Rho)) -0.2216506E+00 Diamond 0.3168974E+01 Metallicity 0.7343066E+01 Ellipticity 0.1674782E-01 Gb(Abramov) 0.4190328E+00 Vb(Abramov) -0.6164151E+00 Hb(Abramov) -0.1973823E+00 Ex_ueg -0.1118526E+00 Ec_ueg -0.1463084E-01 Delta_ex -0.1073874E+00 Delta_ec 0.1942262E-01 Delta_et -0.2687052E+00 Pxc 0.7644991E+01 Qxc -0.5528984E+01 3,-1 69 3 -1 2.284519 2.374894 -1.274419 Rho 0.1390445E+00 |GRAD(Rho)| 0.4649758E-15 GRAD(Rho)x 0.2112839E-15 GRAD(Rho)y -0.1901149E-15 GRAD(Rho)z 0.3679918E-15 Laplacian 0.5348786E+00 (-1/4)Del**2(Rho)) -0.1337197E+00 Diamond 0.1003222E+01 Metallicity 0.4807815E+01 Ellipticity 0.5660788E-01 Gb(Abramov) 0.1962963E+00 Vb(Abramov) -0.2588730E+00 Hb(Abramov) -0.6257668E-01 Ex_ueg -0.5320147E-01 Ec_ueg -0.7745938E-02 Delta_ex -0.5653597E-01 Delta_ec 0.1409542E-01 Delta_et -0.1861336E+00 Pxc 0.6868305E+01 Qxc -0.4010946E+01 3,-1 70 3 -1 -1.243205 -2.594576 0.082656 Rho 0.1316977E+00 |GRAD(Rho)| 0.6401519E-14 GRAD(Rho)x -0.1961803E-14 GRAD(Rho)y 0.1482714E-15 GRAD(Rho)z -0.6091698E-14 Laplacian 0.5694203E+00 (-1/4)Del**2(Rho)) -0.1423551E+00 Diamond 0.9885377E+00 Metallicity 0.4125506E+01 Ellipticity 0.5723523E-02 Gb(Abramov) 0.1927845E+00 Vb(Abramov) -0.2432139E+00 Hb(Abramov) -0.5042944E-01 Ex_ueg -0.4948680E-01 Ec_ueg -0.7282412E-02 Delta_ex -0.5926072E-01 Delta_ec 0.1494720E-01 Delta_et -0.1951969E+00 Pxc 0.6795386E+01 Qxc -0.3964671E+01 3,-1 71 3 -1 -1.453413 2.533653 0.870160 Rho 0.3290122E+00 |GRAD(Rho)| 0.3466298E-14 GRAD(Rho)x -0.2215823E-15 GRAD(Rho)y -0.2850545E-14 GRAD(Rho)z 0.1959724E-14 Laplacian -0.1749687E+01 (-1/4)Del**2(Rho)) 0.4374218E+00 Diamond 0.6232507E+01 Metallicity -0.6175507E+01 Ellipticity 0.1578386E-01 Gb(Abramov) 0.1586024E+00 Vb(Abramov) -0.7546266E+00 Hb(Abramov) -0.5960242E+00 Ex_ueg -0.1677520E+00 Ec_ueg -0.2081002E-01 Delta_ex 0.1764609E+00 Delta_ec 0.6048718E-01 Delta_et -0.1454366E+01 Pxc 0.8061118E+01 Qxc 0.2917328E+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 47 44 43 66 68 56 50 51 64 48 65 32 59 55 60 69 61 36 67 39 37 70 63 34 31 35 54 57 58 62 46 41 45 42 71 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 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 1.908438 2.466217 1.737640 1.894083 1.739022 1.962299 1.732795 2.274766 1.928821 1.739275 1.947827 1.740106 1.732767 2.243617 1.925933 1.953988 1.739382 1.939650 1.725141 2.378119 1.729138 1.930110 1.938416 2.269181 1.733865 1.939441 2.232281 1.925683 1.733547 1.738696 1.702523 1.714408 1.733877 1.757170 0.985799 1.909018 2.468121 1.737711 1.894217 1.739055 1.963190 1.732883 2.276632 1.929437 1.739285 1.948142 1.740115 1.732838 2.245565 1.926221 1.954732 1.739391 1.940464 1.725222 2.380432 1.729172 1.930322 1.939122 2.271284 1.733973 1.939914 2.234381 1.926145 1.733632 1.738708 1.702590 1.714476 1.733920 1.757785 0.986237 25 29 26 23 22 25 23 27 23 23 23 21 22 27 23 23 21 25 23 27 23 23 23 27 24 26 26 26 23 21 24 24 24 24 19 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 Mo W O W O O O O O As O O O O O O O O O O O O H 2.4221 -1.0025 2.4213 -0.7575 -0.7623 2.4241 -0.7623 2.2557 2.3547 -0.9581 2.4147 -0.6834 -1.0472 -1.0207 -1.0468 -0.6653 2.2477 -0.6884 -0.7616 -1.0281 -0.9994 -0.7738 -1.0435 -0.7795 -0.7648 -0.9897 -0.7745 -0.7779 -0.7681 0.3152 2.0984 1.9396 2.1072 1.9719 1.9677 2.1049 1.9698 1.9963 2.1193 1.9448 2.1114 1.9849 1.9404 1.9413 1.9318 1.9017 0.8788 1.9816 1.9710 1.9272 1.9407 1.9686 1.9341 1.9695 1.9702 1.9285 1.9688 1.9675 1.9683 0.5893 6.0993 5.0289 6.1024 4.7475 4.7586 6.0982 4.7549 6.0989 6.1240 4.9810 6.0988 4.6631 5.0728 5.0453 5.0800 4.7255 1.3538 4.6730 4.7534 5.0698 5.0244 4.7691 5.0768 4.7736 4.7573 5.0350 4.7696 4.7742 4.7635 0.0955 3.3536 0.0340 3.3426 0.0380 0.0361 3.3464 0.0376 3.6491 3.3756 0.0324 3.3486 0.0354 0.0340 0.0342 0.0350 0.0381 10.5197 0.0338 0.0372 0.0311 0.0343 0.0361 0.0326 0.0365 0.0373 0.0262 0.0361 0.0361 0.0362 0.0000 14.0267 0.0000 14.0264 0.0000 0.0000 14.0265 0.0000 0.0000 14.0264 0.0000 14.0266 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 Mo W O W O O O O O As O O O O O O O O O O O O H 2.447270 -0.942405 2.434910 -0.798585 -0.812626 2.446523 -0.800015 3.117713 2.423118 -1.059590 2.452061 -0.967632 -1.045787 -1.093783 -1.055912 -0.556305 2.337649 -0.964360 -0.796110 -0.990380 -0.941305 -0.812300 -0.986589 -0.814590 -0.797970 -1.106143 -0.812610 -0.815128 -0.809586 0.120467 1.947920 -0.745931 1.925513 -0.680569 -0.696728 1.939374 -0.679892 2.327905 1.917775 -0.849993 1.944800 -0.724135 -0.769280 -0.854970 -0.790355 -0.658789 1.699554 -0.730027 -0.664475 -0.745323 -0.747385 -0.697683 -0.738200 -0.700142 -0.682148 -0.844466 -0.700513 -0.699720 -0.693376 0.391258 2.103246 -0.828490 2.039934 -0.683887 -0.697401 2.111870 -0.702309 2.405106 2.002507 -0.908703 2.082032 -0.740086 -0.857859 -0.926582 -0.883234 -0.666692 1.871390 -0.695968 -0.657723 -0.864446 -0.804727 -0.713666 -0.853707 -0.717890 -0.688689 -0.996599 -0.726806 -0.699271 -0.709692 0.408342 -5.30734394 2.35683284 2.13885884 6.18847945 -4.31067276 -26.55167536 -37.75084746 27.88764366 39.09741312 -23.57697090 -206.6682 231.2510 -58.2285 -208.3071 -6.1323 -248.0850 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:32 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -9.03844088 -9.11315006 -9.11449602 -9.11523325 -9.11542180 -9.11558207 -9.11562939 -9.11569836 -9.11586129 -9.11600616 -9.11609690 -9.11626560 -9.11637656 -9.11649779 -9.11659624 -9.11665911 -9.11674730 -9.11688882 -9.11693374 -9.11698252 -9.11697559 -9.11695492 GEOMETRY CONVERGED