ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:55:25 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 2.02 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 Jun13-2024 08:55:25 Nodes: 1 Procs: 1 Jun13-2024 08:55:27 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:55:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.04 1.59 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 Jun13-2024 08:55:25 Nodes: 1 Procs: 1 Jun13-2024 08:55:27 Nodes: 1 Procs: 1 0 Jun13-2024 08:55:30 Nodes: 1 Procs: 1 Jun13-2024 08:55:32 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:55:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.07 0.05 1.68 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 Jun13-2024 08:55:25 Nodes: 1 Procs: 1 Jun13-2024 08:55:27 Nodes: 1 Procs: 1 0 Jun13-2024 08:55:30 Nodes: 1 Procs: 1 Jun13-2024 08:55:32 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:55:34 Nodes: 1 Procs: 1 Jun13-2024 08:55:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:55:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.06 2.46 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 Jun13-2024 08:55:25 Nodes: 1 Procs: 1 Jun13-2024 08:55:27 Nodes: 1 Procs: 1 0 Jun13-2024 08:55:30 Nodes: 1 Procs: 1 Jun13-2024 08:55:32 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:55:34 Nodes: 1 Procs: 1 Jun13-2024 08:55:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun13-2024 08:55:39 Nodes: 1 Procs: 1 Jun13-2024 08:55:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:55:44 Hydrogen (TZP) c11-15 c11-15 c11-15 c11-15 c11-15 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.31 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 Jun13-2024 08:55:25 Nodes: 1 Procs: 1 Jun13-2024 08:55:27 Nodes: 1 Procs: 1 0 Jun13-2024 08:55:30 Nodes: 1 Procs: 1 Jun13-2024 08:55:32 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:55:34 Nodes: 1 Procs: 1 Jun13-2024 08:55:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun13-2024 08:55:39 Nodes: 1 Procs: 1 Jun13-2024 08:55:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun13-2024 08:55:44 Nodes: 1 Procs: 1 Jun13-2024 08:55:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:55:49 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1085.4294000000004 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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.Mo ADF 2019.304 Jun13-2024 08:55:36 1 1 Molybdenum TZP 3d t21.O ADF 2019.304 Jun13-2024 08:55:46 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun13-2024 08:55:41 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun13-2024 08:55:32 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun13-2024 08:55:27 1 1 Hydrogen TZP 1 1 -9.08944790 0.35740742 0.00100000 F 0.09039623 0.00066667 F 0.35740742 0.09039623 0.26555415 0.01000000 F 0.05771777 0.00666667 F Cartesian 1085.4294000000004 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0.3059908E-01 (-1/4)Del**2(Rho)) -0.7649771E-02 Diamond 0.1048855E-02 Metallicity 0.8110477E+00 Ellipticity -0.2744141E+01 Gb(Abramov) 0.6133902E-02 Vb(Abramov) -0.4618033E-02 Hb(Abramov) 0.1515869E-02 Ex_ueg -0.1298868E-02 Ec_ueg -0.3044370E-03 Delta_ex -0.1501919E-02 Delta_ec 0.6172132E-03 Delta_et -0.4065400E-02 Pxc 0.4266459E+01 Qxc -0.2433387E+01 3,+1 34 3 -1 -0.777355 -0.224337 2.971667 Rho 0.1240281E+00 |GRAD(Rho)| 0.1026469E-13 GRAD(Rho)x -0.9419792E-14 GRAD(Rho)y 0.1922124E-14 GRAD(Rho)z -0.3596786E-14 Laplacian 0.4709861E+00 (-1/4)Del**2(Rho)) -0.1177465E+00 Diamond 0.7614441E+00 Metallicity 0.4513065E+01 Ellipticity 0.6898443E-01 Gb(Abramov) 0.1670640E+00 Vb(Abramov) -0.2163814E+00 Hb(Abramov) -0.4931745E-01 Ex_ueg -0.4568198E-01 Ec_ueg -0.6802309E-02 Delta_ex -0.4832315E-01 Delta_ec 0.1255621E-01 Delta_et -0.1623807E+00 Pxc 0.6715658E+01 Qxc -0.3848546E+01 3,-1 35 3 +1 -1.701203 0.917935 1.354756 Rho 0.2993357E-01 |GRAD(Rho)| 0.5914221E-14 GRAD(Rho)x -0.9084420E-15 GRAD(Rho)y -0.3861519E-14 GRAD(Rho)z 0.4386504E-14 Laplacian 0.1191119E+00 (-1/4)Del**2(Rho)) -0.2977799E-01 Diamond 0.1746697E-01 Metallicity 0.1669509E+01 Ellipticity -0.2562905E+01 Gb(Abramov) 0.2813776E-01 Vb(Abramov) -0.2649753E-01 Hb(Abramov) 0.1640228E-02 Ex_ueg -0.6864302E-02 Ec_ueg -0.1340181E-02 Delta_ex -0.7561919E-02 Delta_ec 0.1640202E-02 Delta_et -0.1515497E-01 Pxc 0.5121921E+01 Qxc -0.4610360E+01 3,+1 36 3 -1 -1.184346 0.867357 1.853913 Rho 0.4461308E-01 |GRAD(Rho)| 0.7813492E-15 GRAD(Rho)x -0.6739896E-15 GRAD(Rho)y 0.1168010E-15 GRAD(Rho)z -0.3776270E-15 Laplacian 0.1724153E+00 (-1/4)Del**2(Rho)) -0.4310382E-01 Diamond 0.7576428E-01 Metallicity 0.2242888E+01 Ellipticity 0.2412218E-01 Gb(Abramov) 0.4484873E-01 Vb(Abramov) -0.4659363E-01 Hb(Abramov) -0.1744902E-02 Ex_ueg -0.1168606E-01 Ec_ueg -0.2119343E-02 Delta_ex -0.1383768E-01 Delta_ec 0.5223097E-02 Delta_et -0.5346303E-01 Pxc 0.5514000E+01 Qxc -0.2649325E+01 3,-1 37 3 -1 -2.210376 -0.727222 2.877526 Rho 0.2201180E+00 |GRAD(Rho)| 0.2219415E-15 GRAD(Rho)x -0.1890306E-15 GRAD(Rho)y -0.8657354E-16 GRAD(Rho)z -0.7765598E-16 Laplacian 0.8173220E+00 (-1/4)Del**2(Rho)) -0.2043305E+00 Diamond 0.2606116E+01 Metallicity 0.6765696E+01 Ellipticity 0.1504932E-01 Gb(Abramov) 0.3666267E+00 Vb(Abramov) -0.5289228E+00 Hb(Abramov) -0.1622962E+00 Ex_ueg -0.9815800E-01 Ec_ueg -0.1307556E-01 Delta_ex -0.9656134E-01 Delta_ec 0.1852690E-01 Delta_et -0.2556726E+00 Pxc 0.7506981E+01 Qxc -0.5211953E+01 3,-1 38 3 +1 -1.802722 -0.287720 0.202127 Rho 0.1098278E-01 |GRAD(Rho)| 0.2269647E-16 GRAD(Rho)x 0.1211395E-16 GRAD(Rho)y -0.9709697E-17 GRAD(Rho)z 0.1655608E-16 Laplacian 0.4125692E-01 (-1/4)Del**2(Rho)) -0.1031423E-01 Diamond 0.1462085E-02 Metallicity 0.9063662E+00 Ellipticity -0.1513273E+01 Gb(Abramov) 0.8434232E-02 Vb(Abramov) -0.6554234E-02 Hb(Abramov) 0.1879998E-02 Ex_ueg -0.1803024E-02 Ec_ueg -0.4128167E-03 Delta_ex -0.1980603E-02 Delta_ec 0.5342923E-03 Delta_et -0.3921067E-02 Pxc 0.4367615E+01 Qxc -0.3706966E+01 3,+1 39 3 -1 0.288893 -0.010896 0.184156 Rho 0.8726742E-02 |GRAD(Rho)| 0.2703745E-16 GRAD(Rho)x 0.2588598E-16 GRAD(Rho)y -0.5557618E-17 GRAD(Rho)z -0.5482057E-17 Laplacian 0.3121818E-01 (-1/4)Del**2(Rho)) -0.7804546E-02 Diamond 0.1365887E-02 Metallicity 0.8165054E+00 Ellipticity 0.4063091E+01 Gb(Abramov) 0.6265106E-02 Vb(Abramov) -0.4725667E-02 Hb(Abramov) 0.1539440E-02 Ex_ueg -0.1326950E-02 Ec_ueg -0.3106544E-03 Delta_ex -0.1658422E-02 Delta_ec 0.8445041E-03 Delta_et -0.5466180E-02 Pxc 0.4271466E+01 Qxc -0.1963781E+01 3,-1 40 3 +1 0.283123 0.121626 0.361047 Rho 0.8694148E-02 |GRAD(Rho)| 0.6217025E-14 GRAD(Rho)x 0.1046716E-14 GRAD(Rho)y 0.6104406E-14 GRAD(Rho)z 0.5403830E-15 Laplacian 0.3101459E-01 (-1/4)Del**2(Rho)) -0.7753648E-02 Diamond 0.1161944E-02 Metallicity 0.8167557E+00 Ellipticity -0.4186016E+01 Gb(Abramov) 0.6224571E-02 Vb(Abramov) -0.4695494E-02 Hb(Abramov) 0.1529077E-02 Ex_ueg -0.1320346E-02 Ec_ueg -0.3091945E-03 Delta_ex -0.1562686E-02 Delta_ec 0.6897864E-03 Delta_et -0.4522729E-02 Pxc 0.4270276E+01 Qxc -0.2265464E+01 3,+1 41 3 +1 0.367323 -0.451891 -0.972122 Rho 0.9279079E-02 |GRAD(Rho)| 0.1553976E-15 GRAD(Rho)x -0.2007341E-16 GRAD(Rho)y 0.4308426E-16 GRAD(Rho)z -0.1479501E-15 Laplacian 0.3350435E-01 (-1/4)Del**2(Rho)) -0.8376086E-02 Diamond 0.7736978E-03 Metallicity 0.8427268E+00 Ellipticity -0.1144616E+01 Gb(Abramov) 0.6760516E-02 Vb(Abramov) -0.5144946E-02 Hb(Abramov) 0.1615570E-02 Ex_ueg -0.1440096E-02 Ec_ueg -0.3354654E-03 Delta_ex -0.1470533E-02 Delta_ec 0.3109300E-03 Delta_et -0.2294235E-02 Pxc 0.4292831E+01 Qxc -0.4729466E+01 3,+1 42 3 +1 -0.207849 1.880621 -0.426011 Rho 0.1257953E-01 |GRAD(Rho)| 0.1464953E-14 GRAD(Rho)x 0.1181705E-14 GRAD(Rho)y -0.7125250E-15 GRAD(Rho)z 0.4919041E-15 Laplacian 0.4805064E-01 (-1/4)Del**2(Rho)) -0.1201266E-01 Diamond 0.2018296E-02 Metallicity 0.9757859E+00 Ellipticity -0.1546593E+01 Gb(Abramov) 0.9962071E-02 Vb(Abramov) -0.7911482E-02 Hb(Abramov) 0.2050589E-02 Ex_ueg -0.2160748E-02 Ec_ueg -0.4863877E-03 Delta_ex -0.2381808E-02 Delta_ec 0.6063509E-03 Delta_et -0.4612237E-02 Pxc 0.4442440E+01 Qxc -0.3928101E+01 3,+1 43 3 -1 -2.309940 0.229512 1.753561 Rho 0.1248599E+00 |GRAD(Rho)| 0.5005265E-14 GRAD(Rho)x 0.3101523E-14 GRAD(Rho)y -0.1465926E-14 GRAD(Rho)z 0.3644762E-14 Laplacian 0.4736939E+00 (-1/4)Del**2(Rho)) -0.1184235E+00 Diamond 0.7763225E+00 Metallicity 0.4537536E+01 Ellipticity 0.4516997E-01 Gb(Abramov) 0.1685074E+00 Vb(Abramov) -0.2185914E+00 Hb(Abramov) -0.5008398E-01 Ex_ueg -0.4609093E-01 Ec_ueg -0.6854187E-02 Delta_ex -0.4873382E-01 Delta_ec 0.1270671E-01 Delta_et -0.1646848E+00 Pxc 0.6724493E+01 Qxc -0.3835281E+01 3,-1 44 3 -1 -1.892193 0.797495 -0.847174 Rho 0.4362850E-01 |GRAD(Rho)| 0.1845671E-15 GRAD(Rho)x 0.1378235E-15 GRAD(Rho)y -0.3181752E-16 GRAD(Rho)z -0.1185636E-15 Laplacian 0.1661096E+00 (-1/4)Del**2(Rho)) -0.4152741E-01 Diamond 0.6903467E-01 Metallicity 0.2243032E+01 Ellipticity 0.4545395E-01 Gb(Abramov) 0.4320949E-01 Vb(Abramov) -0.4489157E-01 Hb(Abramov) -0.1682079E-02 Ex_ueg -0.1134346E-01 Ec_ueg -0.2065832E-02 Delta_ex -0.1316593E-01 Delta_ec 0.4868776E-02 Delta_et -0.4951162E-01 Pxc 0.5490987E+01 Qxc -0.2704155E+01 3,-1 45 3 +1 0.100083 -0.728359 -1.767402 Rho 0.1125354E-01 |GRAD(Rho)| 0.5096366E-14 GRAD(Rho)x -0.2337964E-14 GRAD(Rho)y -0.3133372E-14 GRAD(Rho)z 0.3269381E-14 Laplacian 0.4640934E-01 (-1/4)Del**2(Rho)) -0.1160233E-01 Diamond 0.1466114E-02 Metallicity 0.8391183E+00 Ellipticity -0.1287375E+01 Gb(Abramov) 0.9357512E-02 Vb(Abramov) -0.7112689E-02 Hb(Abramov) 0.2244823E-02 Ex_ueg -0.1862533E-02 Ec_ueg -0.4252205E-03 Delta_ex -0.2168450E-02 Delta_ec 0.4692913E-03 Delta_et -0.3569549E-02 Pxc 0.4380159E+01 Qxc -0.4620690E+01 3,+1 46 3 -1 -1.921981 0.695181 3.159487 Rho 0.2161784E+00 |GRAD(Rho)| 0.7354142E-13 GRAD(Rho)x 0.5025616E-14 GRAD(Rho)y -0.5575499E-13 GRAD(Rho)z -0.4769134E-13 Laplacian 0.8200131E+00 (-1/4)Del**2(Rho)) -0.2050033E+00 Diamond 0.2548063E+01 Metallicity 0.6543540E+01 Ellipticity 0.2508992E-01 Gb(Abramov) 0.3602434E+00 Vb(Abramov) -0.5154835E+00 Hb(Abramov) -0.1552401E+00 Ex_ueg -0.9582263E-01 Ec_ueg -0.1280796E-01 Delta_ex -0.9636449E-01 Delta_ec 0.1856925E-01 Delta_et -0.2555444E+00 Pxc 0.7481491E+01 Qxc -0.5189465E+01 3,-1 47 3 -1 -1.599258 -2.081928 -0.530735 Rho 0.1990081E+00 |GRAD(Rho)| 0.3449953E-15 GRAD(Rho)x 0.3122502E-16 GRAD(Rho)y 0.3434752E-15 GRAD(Rho)z 0.8456777E-17 Laplacian 0.5433663E+00 (-1/4)Del**2(Rho)) -0.1358416E+00 Diamond 0.1509673E+01 Metallicity 0.8602769E+01 Ellipticity 0.2335720E-02 Gb(Abramov) 0.2853300E+00 Vb(Abramov) -0.4348184E+00 Hb(Abramov) -0.1494884E+00 Ex_ueg -0.8581159E-01 Ec_ueg -0.1165166E-01 Delta_ex -0.6238173E-01 Delta_ec 0.1236220E-01 Delta_et -0.1683630E+00 Pxc 0.7364751E+01 Qxc -0.5046165E+01 3,-1 48 3 +3 -0.424117 0.411973 -0.004742 Rho 0.6462868E-02 |GRAD(Rho)| 0.4792171E-17 GRAD(Rho)x 0.9531387E-18 GRAD(Rho)y 0.4373851E-17 GRAD(Rho)z 0.1710513E-17 Laplacian 0.2547831E-01 (-1/4)Del**2(Rho)) -0.6369576E-02 Diamond 0.2605657E-03 Metallicity 0.6064822E+00 Ellipticity -0.3991229E+00 Gb(Abramov) 0.4890223E-02 Vb(Abramov) -0.3410870E-02 Hb(Abramov) 0.1479353E-02 Ex_ueg -0.8891030E-03 Ec_ueg -0.2103992E-03 Delta_ex -0.9507446E-03 Delta_ec 0.1209972E-03 Delta_et -0.9748396E-03 Pxc 0.4225792E+01 Qxc -0.7857577E+01 3,+3 49 3 +1 0.863349 -1.386714 0.254126 Rho 0.8924539E-02 |GRAD(Rho)| 0.1160258E-16 GRAD(Rho)x 0.1006932E-17 GRAD(Rho)y -0.1342231E-18 GRAD(Rho)z 0.1155803E-16 Laplacian 0.3620044E-01 (-1/4)Del**2(Rho)) -0.9050110E-02 Diamond 0.9235368E-03 Metallicity 0.7309297E+00 Ellipticity -0.1318006E+01 Gb(Abramov) 0.7135906E-02 Vb(Abramov) -0.5221701E-02 Hb(Abramov) 0.1914204E-02 Ex_ueg -0.1367202E-02 Ec_ueg -0.3195241E-03 Delta_ex -0.1628466E-02 Delta_ec 0.4363429E-03 Delta_et -0.3069551E-02 Pxc 0.4278870E+01 Qxc -0.3732078E+01 3,+1 50 3 -1 -1.546214 1.736720 0.456535 Rho 0.6584501E-01 |GRAD(Rho)| 0.8057326E-16 GRAD(Rho)x -0.5734921E-16 GRAD(Rho)y 0.1066679E-17 GRAD(Rho)z -0.5658604E-16 Laplacian 0.2573896E+00 (-1/4)Del**2(Rho)) -0.6434740E-01 Diamond 0.1867950E+00 Metallicity 0.2874486E+01 Ellipticity 0.3763331E-01 Gb(Abramov) 0.7372589E-01 Vb(Abramov) -0.8310437E-01 Hb(Abramov) -0.9378488E-02 Ex_ueg -0.1963732E-01 Ec_ueg -0.3307833E-02 Delta_ex -0.2263588E-01 Delta_ec 0.7498075E-02 Delta_et -0.8472988E-01 Pxc 0.5936611E+01 Qxc -0.3018892E+01 3,-1 51 3 -1 -1.733144 2.085414 -0.935552 Rho 0.1466718E+00 |GRAD(Rho)| 0.3676667E-13 GRAD(Rho)x -0.2642985E-13 GRAD(Rho)y -0.1039208E-13 GRAD(Rho)z 0.2335071E-13 Laplacian 0.5550965E+00 (-1/4)Del**2(Rho)) -0.1387741E+00 Diamond 0.1114431E+01 Metallicity 0.5063945E+01 Ellipticity 0.4333609E-01 Gb(Abramov) 0.2096402E+00 Vb(Abramov) -0.2805062E+00 Hb(Abramov) -0.7086605E-01 Ex_ueg -0.5712776E-01 Ec_ueg -0.8230802E-02 Delta_ex -0.5948426E-01 Delta_ec 0.1451878E-01 Delta_et -0.1934582E+00 Pxc 0.6940728E+01 Qxc -0.4097056E+01 3,-1 52 3 +1 -1.446467 1.146851 -1.236607 Rho 0.3127657E-01 |GRAD(Rho)| 0.1674838E-16 GRAD(Rho)x -0.8407364E-18 GRAD(Rho)y -0.1264685E-16 GRAD(Rho)z 0.1094799E-16 Laplacian 0.1220503E+00 (-1/4)Del**2(Rho)) -0.3051258E-01 Diamond 0.1860859E-01 Metallicity 0.1752963E+01 Ellipticity -0.2641688E+01 Gb(Abramov) 0.2925629E-01 Vb(Abramov) -0.2800000E-01 Hb(Abramov) 0.1256289E-02 Ex_ueg -0.7277974E-02 Ec_ueg -0.1409640E-02 Delta_ex -0.7810485E-02 Delta_ec 0.1621541E-02 Delta_et -0.1512726E-01 Pxc 0.5163001E+01 Qxc -0.4816705E+01 3,+1 53 3 -1 -1.154640 -0.857188 -0.950724 Rho 0.1528445E+00 |GRAD(Rho)| 0.1940178E-15 GRAD(Rho)x -0.3816392E-16 GRAD(Rho)y -0.1873501E-15 GRAD(Rho)z 0.3295975E-16 Laplacian 0.3573619E+00 (-1/4)Del**2(Rho)) -0.8934047E-01 Diamond 0.7543394E+00 Metallicity 0.8425353E+01 Ellipticity 0.2035500E-01 Gb(Abramov) 0.1850145E+00 Vb(Abramov) -0.2806885E+00 Hb(Abramov) -0.9567401E-01 Ex_ueg -0.6035570E-01 Ec_ueg -0.8625853E-02 Delta_ex -0.3868747E-01 Delta_ec 0.9260999E-02 Delta_et -0.1241610E+00 Pxc 0.6997070E+01 Qxc -0.4177461E+01 3,-1 54 3 -1 -1.096236 -0.542243 1.774231 Rho 0.7371037E-01 |GRAD(Rho)| 0.4894387E-16 GRAD(Rho)x 0.1826203E-17 GRAD(Rho)y 0.2768442E-16 GRAD(Rho)z 0.4032046E-16 Laplacian 0.2956781E+00 (-1/4)Del**2(Rho)) -0.7391954E-01 Diamond 0.2529579E+00 Metallicity 0.3020009E+01 Ellipticity 0.5072889E-01 Gb(Abramov) 0.8648597E-01 Vb(Abramov) -0.9905240E-01 Hb(Abramov) -0.1256643E-01 Ex_ueg -0.2282565E-01 Ec_ueg -0.3762319E-02 Delta_ex -0.2684507E-01 Delta_ec 0.8733327E-02 Delta_et -0.1015333E+00 Pxc 0.6066910E+01 Qxc -0.3073865E+01 3,-1 55 3 -1 1.339635 -1.616394 -1.221861 Rho 0.6976399E-01 |GRAD(Rho)| 0.1295081E-12 GRAD(Rho)x -0.1166950E-12 GRAD(Rho)y 0.3494793E-13 GRAD(Rho)z 0.4396894E-13 Laplacian 0.2775903E+00 (-1/4)Del**2(Rho)) -0.6939758E-01 Diamond 0.2193969E+00 Metallicity 0.2934907E+01 Ellipticity 0.1916318E-01 Gb(Abramov) 0.8021097E-01 Vb(Abramov) -0.9102435E-01 Hb(Abramov) -0.1081338E-01 Ex_ueg -0.2121095E-01 Ec_ueg -0.3533441E-02 Delta_ex -0.2482010E-01 Delta_ec 0.8154972E-02 Delta_et -0.9351558E-01 Pxc 0.6002917E+01 Qxc -0.3043554E+01 3,-1 56 3 -1 -0.596365 1.766050 -1.990733 Rho 0.1228745E+00 |GRAD(Rho)| 0.5245578E-13 GRAD(Rho)x 0.9265016E-14 GRAD(Rho)y 0.1811426E-13 GRAD(Rho)z 0.4834917E-13 Laplacian 0.4700135E+00 (-1/4)Del**2(Rho)) -0.1175034E+00 Diamond 0.7488574E+00 Metallicity 0.4452517E+01 Ellipticity 0.5152105E-01 Gb(Abramov) 0.1655332E+00 Vb(Abramov) -0.2135631E+00 Hb(Abramov) -0.4802985E-01 Ex_ueg -0.4511635E-01 Ec_ueg -0.6730442E-02 Delta_ex -0.4808286E-01 Delta_ec 0.1249921E-01 Delta_et -0.1612860E+00 Pxc 0.6703327E+01 Qxc -0.3846873E+01 3,-1 57 3 +3 0.959248 -0.329853 0.426842 Rho 0.6334851E-02 |GRAD(Rho)| 0.5210606E-16 GRAD(Rho)x 0.2141203E-16 GRAD(Rho)y 0.2943232E-16 GRAD(Rho)z 0.3728679E-16 Laplacian 0.2401277E-01 (-1/4)Del**2(Rho)) -0.6003192E-02 Diamond 0.2855561E-03 Metallicity 0.6223934E+00 Ellipticity -0.8831538E+00 Gb(Abramov) 0.4624853E-02 Vb(Abramov) -0.3246513E-02 Hb(Abramov) 0.1378340E-02 Ex_ueg -0.8656991E-03 Ec_ueg -0.2048016E-03 Delta_ex -0.9226337E-03 Delta_ec 0.1704462E-03 Delta_et -0.1222517E-02 Pxc 0.4227014E+01 Qxc -0.5413049E+01 3,+3 58 3 -1 -0.701375 0.465828 -1.951281 Rho 0.8570991E-01 |GRAD(Rho)| 0.1153044E-13 GRAD(Rho)x -0.7128562E-15 GRAD(Rho)y 0.1103482E-13 GRAD(Rho)z -0.3267364E-14 Laplacian 0.3250069E+00 (-1/4)Del**2(Rho)) -0.8125174E-01 Diamond 0.3314318E+00 Metallicity 0.3532691E+01 Ellipticity 0.2112518E-01 Gb(Abramov) 0.1020074E+00 Vb(Abramov) -0.1227630E+00 Hb(Abramov) -0.2075563E-01 Ex_ueg -0.2791000E-01 Ec_ueg -0.4467874E-02 Delta_ex -0.3048137E-01 Delta_ec 0.9215951E-02 Delta_et -0.1107307E+00 Pxc 0.6246818E+01 Qxc -0.3307458E+01 3,-1 59 3 -1 -0.521853 1.043261 -3.335484 Rho 0.2241797E+00 |GRAD(Rho)| 0.1408121E-13 GRAD(Rho)x -0.1080998E-13 GRAD(Rho)y 0.6924908E-14 GRAD(Rho)z -0.5785357E-14 Laplacian 0.8930584E+00 (-1/4)Del**2(Rho)) -0.2232646E+00 Diamond 0.2873954E+01 Metallicity 0.6383522E+01 Ellipticity 0.6989289E-02 Gb(Abramov) 0.3863788E+00 Vb(Abramov) -0.5494930E+00 Hb(Abramov) -0.1631142E+00 Ex_ueg -0.1005804E+00 Ec_ueg -0.1335236E-01 Delta_ex -0.1057940E+00 Delta_ec 0.1975316E-01 Delta_et -0.2713100E+00 Pxc 0.7532781E+01 Qxc -0.5355803E+01 3,-1 60 3 +1 0.393251 0.240218 1.225961 Rho 0.9437294E-02 |GRAD(Rho)| 0.7163025E-17 GRAD(Rho)x 0.6456919E-17 GRAD(Rho)y 0.2194874E-17 GRAD(Rho)z -0.2190811E-17 Laplacian 0.3341373E-01 (-1/4)Del**2(Rho)) -0.8353434E-02 Diamond 0.9734008E-03 Metallicity 0.8691618E+00 Ellipticity -0.1522163E+01 Gb(Abramov) 0.6779037E-02 Vb(Abramov) -0.5204640E-02 Hb(Abramov) 0.1574397E-02 Ex_ueg -0.1472929E-02 Ec_ueg -0.3425969E-03 Delta_ex -0.1546397E-02 Delta_ec 0.4406305E-03 Delta_et -0.3107552E-02 Pxc 0.4299305E+01 Qxc -0.3509511E+01 3,+1 61 3 -1 0.486933 -1.116315 1.665481 Rho 0.4637092E-01 |GRAD(Rho)| 0.5698868E-16 GRAD(Rho)x 0.5321908E-16 GRAD(Rho)y -0.1308708E-16 GRAD(Rho)z 0.1562585E-16 Laplacian 0.1912027E+00 (-1/4)Del**2(Rho)) -0.4780068E-01 Diamond 0.8948251E-01 Metallicity 0.2157059E+01 Ellipticity 0.1342500E-01 Gb(Abramov) 0.4905194E-01 Vb(Abramov) -0.5030319E-01 Hb(Abramov) -0.1251252E-02 Ex_ueg -0.1230399E-01 Ec_ueg -0.2215276E-02 Delta_ex -0.1553841E-01 Delta_ec 0.5869889E-02 Delta_et -0.6072168E-01 Pxc 0.5554158E+01 Qxc -0.2647138E+01 3,-1 62 3 +1 0.066503 -0.835625 2.143798 Rho 0.3188018E-01 |GRAD(Rho)| 0.8595231E-11 GRAD(Rho)x 0.7579754E-11 GRAD(Rho)y -0.3575025E-11 GRAD(Rho)z -0.1909064E-11 Laplacian 0.1329886E+00 (-1/4)Del**2(Rho)) -0.3324715E-01 Diamond 0.2168816E-01 Metallicity 0.1660861E+01 Ellipticity -0.2602006E+01 Gb(Abramov) 0.3136791E-01 Vb(Abramov) -0.2948868E-01 Hb(Abramov) 0.1879234E-02 Ex_ueg -0.7465851E-02 Ec_ueg -0.1440991E-02 Delta_ex -0.8624201E-02 Delta_ec 0.1888475E-02 Delta_et -0.1768176E-01 Pxc 0.5181055E+01 Qxc -0.4566753E+01 3,+1 63 3 +3 0.367509 -0.451097 -1.128648 Rho 0.9260127E-02 |GRAD(Rho)| 0.1297862E-16 GRAD(Rho)x 0.7595583E-17 GRAD(Rho)y -0.1040711E-16 GRAD(Rho)z 0.1563241E-17 Laplacian 0.3468368E-01 (-1/4)Del**2(Rho)) -0.8670921E-02 Diamond 0.6398308E-03 Metallicity 0.8113026E+00 Ellipticity -0.8596461E+00 Gb(Abramov) 0.6953071E-02 Vb(Abramov) -0.5235221E-02 Hb(Abramov) 0.1717850E-02 Ex_ueg -0.1436176E-02 Ec_ueg -0.3346119E-03 Delta_ex -0.1456597E-02 Delta_ec 0.2060798E-03 Delta_et -0.1659129E-02 Pxc 0.4292065E+01 Qxc -0.7068124E+01 3,+3 64 3 -1 0.575769 1.882877 -2.861863 Rho 0.1319428E+00 |GRAD(Rho)| 0.1078486E-11 GRAD(Rho)x -0.6466808E-12 GRAD(Rho)y -0.8185118E-12 GRAD(Rho)z 0.2738155E-12 Laplacian 0.4904241E+00 (-1/4)Del**2(Rho)) -0.1226060E+00 Diamond 0.8705971E+00 Metallicity 0.4804896E+01 Ellipticity 0.1326875E+00 Gb(Abramov) 0.1799222E+00 Vb(Abramov) -0.2372384E+00 Hb(Abramov) -0.5731620E-01 Ex_ueg -0.4960962E-01 Ec_ueg -0.7297817E-02 Delta_ex -0.5126677E-01 Delta_ec 0.1323282E-01 Delta_et -0.1735545E+00 Pxc 0.6797871E+01 Qxc -0.3874214E+01 3,-1 65 3 -1 0.129876 1.778200 0.954393 Rho 0.1643790E+00 |GRAD(Rho)| 0.2962747E-13 GRAD(Rho)x 0.2875825E-13 GRAD(Rho)y 0.2638948E-14 GRAD(Rho)z -0.6617103E-14 Laplacian 0.3986786E+00 (-1/4)Del**2(Rho)) -0.9966964E-01 Diamond 0.9177864E+00 Metallicity 0.8525782E+01 Ellipticity 0.2121689E-01 Gb(Abramov) 0.2080734E+00 Vb(Abramov) -0.3164771E+00 Hb(Abramov) -0.1084037E+00 Ex_ueg -0.6650386E-01 Ec_ueg -0.9370244E-02 Delta_ex -0.4393545E-01 Delta_ec 0.1013633E-01 Delta_et -0.1372241E+00 Pxc 0.7097346E+01 Qxc -0.4334453E+01 3,-1 66 3 -1 0.728431 -0.776961 2.869967 Rho 0.1343733E+00 |GRAD(Rho)| 0.2974606E-15 GRAD(Rho)x -0.2637728E-15 GRAD(Rho)y 0.9374961E-16 GRAD(Rho)z 0.1005869E-15 Laplacian 0.4905805E+00 (-1/4)Del**2(Rho)) -0.1226451E+00 Diamond 0.8854930E+00 Metallicity 0.4951741E+01 Ellipticity 0.4289198E-01 Gb(Abramov) 0.1829812E+00 Vb(Abramov) -0.2433173E+00 Hb(Abramov) -0.6033610E-01 Ex_ueg -0.5083183E-01 Ec_ueg -0.7450815E-02 Delta_ex -0.5145441E-01 Delta_ec 0.1308324E-01 Delta_et -0.1719266E+00 Pxc 0.6822317E+01 Qxc -0.3932850E+01 3,-1 67 3 -1 0.573120 1.036234 -1.599422 Rho 0.7947686E-01 |GRAD(Rho)| 0.1778077E-15 GRAD(Rho)x 0.1011866E-15 GRAD(Rho)y -0.6888474E-16 GRAD(Rho)z 0.1289642E-15 Laplacian 0.3329316E+00 (-1/4)Del**2(Rho)) -0.8323291E-01 Diamond 0.3114766E+00 Metallicity 0.3040834E+01 Ellipticity 0.6245528E-01 Gb(Abramov) 0.9767151E-01 Vb(Abramov) -0.1121101E+00 Hb(Abramov) -0.1443860E-01 Ex_ueg -0.2523709E-01 Ec_ueg -0.4099642E-02 Delta_ex -0.3072988E-01 Delta_ec 0.9658789E-02 Delta_et -0.1142103E+00 Pxc 0.6155926E+01 Qxc -0.3181546E+01 3,-1 68 3 -1 1.036598 1.408583 0.029485 Rho 0.1598165E+00 |GRAD(Rho)| 0.1424224E-15 GRAD(Rho)x 0.9107298E-17 GRAD(Rho)y 0.1335737E-15 GRAD(Rho)z -0.4857226E-16 Laplacian 0.3926850E+00 (-1/4)Del**2(Rho)) -0.9817124E-01 Diamond 0.8788407E+00 Metallicity 0.8259203E+01 Ellipticity 0.2045403E-01 Gb(Abramov) 0.2005835E+00 Vb(Abramov) -0.3029958E+00 Hb(Abramov) -0.1024123E+00 Ex_ueg -0.6405413E-01 Ec_ueg -0.9074842E-02 Delta_ex -0.4301985E-01 Delta_ec 0.1013491E-01 Delta_et -0.1368935E+00 Pxc 0.7058429E+01 Qxc -0.4244717E+01 3,-1 69 3 -1 1.298960 -2.095605 2.411595 Rho 0.2150047E+00 |GRAD(Rho)| 0.2008872E-15 GRAD(Rho)x -0.4048140E-16 GRAD(Rho)y 0.1965659E-15 GRAD(Rho)z -0.8876905E-17 Laplacian 0.8277893E+00 (-1/4)Del**2(Rho)) -0.2069473E+00 Diamond 0.2541966E+01 Metallicity 0.6423524E+01 Ellipticity 0.1686367E-01 Gb(Abramov) 0.3595201E+00 Vb(Abramov) -0.5120928E+00 Hb(Abramov) -0.1525727E+00 Ex_ueg -0.9512961E-01 Ec_ueg -0.1272840E-01 Delta_ex -0.9705863E-01 Delta_ec 0.1862600E-01 Delta_et -0.2556713E+00 Pxc 0.7473807E+01 Qxc -0.5210922E+01 3,-1 70 3 +3 0.182420 0.375207 1.806285 Rho 0.8430596E-02 |GRAD(Rho)| 0.9093967E-17 GRAD(Rho)x 0.1393584E-17 GRAD(Rho)y -0.7441360E-17 GRAD(Rho)z -0.5038285E-17 Laplacian 0.3302997E-01 (-1/4)Del**2(Rho)) -0.8257492E-02 Diamond 0.4618632E-03 Metallicity 0.7285658E+00 Ellipticity -0.7521192E+00 Gb(Abramov) 0.6507682E-02 Vb(Abramov) -0.4757873E-02 Hb(Abramov) 0.1749810E-02 Ex_ueg -0.1267251E-02 Ec_ueg -0.2974069E-03 Delta_ex -0.1317018E-02 Delta_ec 0.1356512E-03 Delta_et -0.1191452E-02 Pxc 0.4261002E+01 Qxc -0.9708853E+01 3,+3 71 3 +1 1.760831 0.080946 0.482754 Rho 0.9399174E-02 |GRAD(Rho)| 0.1709651E-16 GRAD(Rho)x 0.1524062E-17 GRAD(Rho)y 0.4294953E-17 GRAD(Rho)z 0.1647790E-16 Laplacian 0.3914271E-01 (-1/4)Del**2(Rho)) -0.9785678E-02 Diamond 0.1066652E-02 Metallicity 0.7369620E+00 Ellipticity -0.1308502E+01 Gb(Abramov) 0.7725730E-02 Vb(Abramov) -0.5665783E-02 Hb(Abramov) 0.2059947E-02 Ex_ueg -0.1465001E-02 Ec_ueg -0.3408777E-03 Delta_ex -0.1782687E-02 Delta_ec 0.4680465E-03 Delta_et -0.3338070E-02 Pxc 0.4297733E+01 Qxc -0.3808781E+01 3,+1 72 3 -1 1.378793 1.413089 1.306540 Rho 0.1796977E+00 |GRAD(Rho)| 0.3867928E-15 GRAD(Rho)x 0.1179612E-15 GRAD(Rho)y -0.1838807E-15 GRAD(Rho)z 0.3191891E-15 Laplacian 0.4670647E+00 (-1/4)Del**2(Rho)) -0.1167662E+00 Diamond 0.1184627E+01 Metallicity 0.8442553E+01 Ellipticity 0.2434129E-01 Gb(Abramov) 0.2421449E+00 Vb(Abramov) -0.3675236E+00 Hb(Abramov) -0.1253787E+00 Ex_ueg -0.7489311E-01 Ec_ueg -0.1037099E-01 Delta_ex -0.5253235E-01 Delta_ec 0.1143907E-01 Delta_et -0.1560567E+00 Pxc 0.7221404E+01 Qxc -0.4592363E+01 3,-1 73 3 -1 1.658636 -0.066360 2.084028 Rho 0.6933689E-01 |GRAD(Rho)| 0.1532559E-15 GRAD(Rho)x 0.1539419E-16 GRAD(Rho)y 0.1480732E-15 GRAD(Rho)z -0.3639658E-16 Laplacian 0.2752558E+00 (-1/4)Del**2(Rho)) -0.6881394E-01 Diamond 0.2158663E+00 Metallicity 0.2929661E+01 Ellipticity 0.1951734E-01 Gb(Abramov) 0.7947621E-01 Vb(Abramov) -0.9013848E-01 Hb(Abramov) -0.1066227E-01 Ex_ueg -0.2103799E-01 Ec_ueg -0.3508770E-02 Delta_ex -0.2457580E-01 Delta_ec 0.8092943E-02 Delta_et -0.9266868E-01 Pxc 0.5995829E+01 Qxc -0.3036695E+01 3,-1 74 3 -1 1.987212 -1.262240 1.411143 Rho 0.1135087E+00 |GRAD(Rho)| 0.2226846E-12 GRAD(Rho)x 0.5876780E-13 GRAD(Rho)y -0.1411561E-12 GRAD(Rho)z -0.1618942E-12 Laplacian 0.4580014E+00 (-1/4)Del**2(Rho)) -0.1145004E+00 Diamond 0.6656167E+00 Metallicity 0.4003699E+01 Ellipticity 0.1590149E-01 Gb(Abramov) 0.1527377E+00 Vb(Abramov) -0.1909751E+00 Hb(Abramov) -0.3823737E-01 Ex_ueg -0.4059044E-01 Ec_ueg -0.6150386E-02 Delta_ex -0.4601078E-01 Delta_ec 0.1246485E-01 Delta_et -0.1586988E+00 Pxc 0.6599658E+01 Qxc -0.3691243E+01 3,-1 75 3 -1 2.221798 -1.107998 2.944723 Rho 0.2199163E+00 |GRAD(Rho)| 0.1864011E-10 GRAD(Rho)x 0.1419668E-10 GRAD(Rho)y 0.1401705E-11 GRAD(Rho)z 0.1199764E-10 Laplacian 0.8130865E+00 (-1/4)Del**2(Rho)) -0.2032716E+00 Diamond 0.2591857E+01 Metallicity 0.6790557E+01 Ellipticity 0.1711774E-01 Gb(Abramov) 0.3655690E+00 Vb(Abramov) -0.5278664E+00 Hb(Abramov) -0.1622974E+00 Ex_ueg -0.9803811E-01 Ec_ueg -0.1306184E-01 Delta_ex -0.9605075E-01 Delta_ec 0.1845816E-01 Delta_et -0.2547992E+00 Pxc 0.7505687E+01 Qxc -0.5203702E+01 3,-1 76 3 -1 1.719390 -0.024890 -0.979037 Rho 0.4744505E-01 |GRAD(Rho)| 0.3025155E-12 GRAD(Rho)x -0.2830486E-12 GRAD(Rho)y 0.2053849E-13 GRAD(Rho)z 0.1047727E-12 Laplacian 0.1908515E+00 (-1/4)Del**2(Rho)) -0.4771288E-01 Diamond 0.9199231E-01 Metallicity 0.2245100E+01 Ellipticity 0.1696119E-01 Gb(Abramov) 0.4966196E-01 Vb(Abramov) -0.5161103E-01 Hb(Abramov) -0.1949073E-02 Ex_ueg -0.1268546E-01 Ec_ueg -0.2274140E-02 Delta_ex -0.1559170E-01 Delta_ec 0.5845864E-02 Delta_et -0.6083941E-01 Pxc 0.5578136E+01 Qxc -0.2667134E+01 3,-1 77 3 -1 1.720202 -0.652267 -2.082173 Rho 0.9725123E-01 |GRAD(Rho)| 0.1981426E-12 GRAD(Rho)x 0.1249646E-12 GRAD(Rho)y -0.7936722E-13 GRAD(Rho)z 0.1317011E-12 Laplacian 0.3578792E+00 (-1/4)Del**2(Rho)) -0.8946980E-01 Diamond 0.4371078E+00 Metallicity 0.3960061E+01 Ellipticity 0.1569975E-01 Gb(Abramov) 0.1186975E+00 Vb(Abramov) -0.1479252E+00 Hb(Abramov) -0.2922771E-01 Ex_ueg -0.3303025E-01 Ec_ueg -0.5158844E-02 Delta_ex -0.3477049E-01 Delta_ec 0.1025390E-01 Delta_et -0.1269137E+00 Pxc 0.6402645E+01 Qxc -0.3390952E+01 3,-1 78 3 +1 1.401937 0.054954 -1.593562 Rho 0.3055004E-01 |GRAD(Rho)| 0.2803270E-14 GRAD(Rho)x 0.1616505E-14 GRAD(Rho)y -0.2290098E-14 GRAD(Rho)z -0.2619272E-16 Laplacian 0.1242650E+00 (-1/4)Del**2(Rho)) -0.3106626E-01 Diamond 0.1660153E-01 Metallicity 0.1655581E+01 Ellipticity -0.1951997E+01 Gb(Abramov) 0.2928296E-01 Vb(Abramov) -0.2749966E-01 Hb(Abramov) 0.1783300E-02 Ex_ueg -0.7053436E-02 Ec_ueg -0.1372014E-02 Delta_ex -0.7755742E-02 Delta_ec 0.1393106E-02 Delta_et -0.1295701E-01 Pxc 0.5140937E+01 Qxc -0.5567231E+01 3,+1 79 3 -1 -2.753100 2.584031 0.104477 Rho 0.2314553E+00 |GRAD(Rho)| 0.1280773E-12 GRAD(Rho)x -0.6598742E-13 GRAD(Rho)y -0.6570992E-13 GRAD(Rho)z -0.8792983E-13 Laplacian 0.8549249E+00 (-1/4)Del**2(Rho)) -0.2137312E+00 Diamond 0.2896497E+01 Metallicity 0.7032835E+01 Ellipticity 0.1515989E-01 Gb(Abramov) 0.3930102E+00 Vb(Abramov) -0.5722892E+00 Hb(Abramov) -0.1792790E+00 Ex_ueg -0.1049562E+00 Ec_ueg -0.1385044E-01 Delta_ex -0.1023318E+00 Delta_ec 0.1910780E-01 Delta_et -0.2643856E+00 Pxc 0.7577819E+01 Qxc -0.5355500E+01 3,-1 80 3 -1 -2.668573 1.050853 0.424693 Rho 0.1453318E+00 |GRAD(Rho)| 0.3552453E-15 GRAD(Rho)x -0.4212803E-16 GRAD(Rho)y -0.9322783E-16 GRAD(Rho)z -0.3401955E-15 Laplacian 0.5508215E+00 (-1/4)Del**2(Rho)) -0.1377054E+00 Diamond 0.1092231E+01 Metallicity 0.5025781E+01 Ellipticity 0.5331559E-01 Gb(Abramov) 0.2071498E+00 Vb(Abramov) -0.2765941E+00 Hb(Abramov) -0.6944438E-01 Ex_ueg -0.5643295E-01 Ec_ueg -0.8145357E-02 Delta_ex -0.5887878E-01 Delta_ec 0.1441151E-01 Delta_et -0.1917060E+00 Pxc 0.6928235E+01 Qxc -0.4085537E+01 3,-1 81 3 -1 -0.744659 -1.315063 0.251895 Rho 0.1658789E+00 |GRAD(Rho)| 0.1307532E-15 GRAD(Rho)x 0.4250073E-16 GRAD(Rho)y 0.1023487E-15 GRAD(Rho)z 0.6938894E-16 Laplacian 0.4164308E+00 (-1/4)Del**2(Rho)) -0.1041077E+00 Diamond 0.9700898E+00 Metallicity 0.8286842E+01 Ellipticity 0.3330578E-01 Gb(Abramov) 0.2131925E+00 Vb(Abramov) -0.3222772E+00 Hb(Abramov) -0.1090848E+00 Ex_ueg -0.6731420E-01 Ec_ueg -0.9467625E-02 Delta_ex -0.4600320E-01 Delta_ec 0.1057773E-01 Delta_et -0.1434044E+00 Pxc 0.7109935E+01 Qxc -0.4349062E+01 3,-1 82 3 -1 -0.276026 -1.873938 -0.845181 Rho 0.1814217E+00 |GRAD(Rho)| 0.9217320E-14 GRAD(Rho)x -0.7844420E-14 GRAD(Rho)y 0.3252607E-14 GRAD(Rho)z 0.3583939E-14 Laplacian 0.4749036E+00 (-1/4)Del**2(Rho)) -0.1187259E+00 Diamond 0.1216516E+01 Metallicity 0.8436384E+01 Ellipticity 0.2399475E-01 Gb(Abramov) 0.2460868E+00 Vb(Abramov) -0.3734477E+00 Hb(Abramov) -0.1273609E+00 Ex_ueg -0.7585263E-01 Ec_ueg -0.1048446E-01 Delta_ex -0.5352776E-01 Delta_ec 0.1157597E-01 Delta_et -0.1580094E+00 Pxc 0.7234766E+01 Qxc -0.4624042E+01 3,-1 83 3 -1 0.613924 0.351512 -2.684843 Rho 0.1600692E+00 |GRAD(Rho)| 0.6707117E-14 GRAD(Rho)x -0.4172484E-14 GRAD(Rho)y 0.5246725E-14 GRAD(Rho)z -0.2183380E-15 Laplacian 0.6328122E+00 (-1/4)Del**2(Rho)) -0.1582030E+00 Diamond 0.1371032E+01 Metallicity 0.5138677E+01 Ellipticity 0.1167034E+00 Gb(Abramov) 0.2409611E+00 Vb(Abramov) -0.3237191E+00 Hb(Abramov) -0.8275803E-01 Ex_ueg -0.6418922E-01 Ec_ueg -0.9091173E-02 Delta_ex -0.6891585E-01 Delta_ec 0.1554460E-01 Delta_et -0.2080932E+00 Pxc 0.7060609E+01 Qxc -0.4433427E+01 3,-1 84 3 -1 1.189617 2.615989 0.684907 Rho 0.1968350E+00 |GRAD(Rho)| 0.1878559E-15 GRAD(Rho)x 0.1214306E-16 GRAD(Rho)y 0.1873501E-15 GRAD(Rho)z -0.6505213E-17 Laplacian 0.5332241E+00 (-1/4)Del**2(Rho)) -0.1333060E+00 Diamond 0.1465432E+01 Metallicity 0.8607441E+01 Ellipticity 0.4433424E-02 Gb(Abramov) 0.2801080E+00 Vb(Abramov) -0.4269099E+00 Hb(Abramov) -0.1468019E+00 Ex_ueg -0.8456453E-01 Ec_ueg -0.1150650E-01 Delta_ex -0.6106860E-01 Delta_ec 0.1220996E-01 Delta_et -0.1663018E+00 Pxc 0.7349287E+01 Qxc -0.5001542E+01 3,-1 85 3 -1 2.694915 -1.812798 -1.669398 Rho 0.2194187E+00 |GRAD(Rho)| 0.7454222E-15 GRAD(Rho)x 0.3209509E-15 GRAD(Rho)y -0.6374567E-15 GRAD(Rho)z -0.2151599E-15 Laplacian 0.8086842E+00 (-1/4)Del**2(Rho)) -0.2021711E+00 Diamond 0.2570438E+01 Metallicity 0.6801794E+01 Ellipticity 0.1558298E-01 Gb(Abramov) 0.3639684E+00 Vb(Abramov) -0.5257657E+00 Hb(Abramov) -0.1617973E+00 Ex_ueg -0.9774244E-01 Ec_ueg -0.1302800E-01 Delta_ex -0.9547257E-01 Delta_ec 0.1836608E-01 Delta_et -0.2534795E+00 Pxc 0.7502490E+01 Qxc -0.5198309E+01 3,-1 86 3 -1 2.377296 -1.196118 -0.291992 Rho 0.1488876E+00 |GRAD(Rho)| 0.1236068E-15 GRAD(Rho)x 0.5725604E-16 GRAD(Rho)y -0.4468607E-16 GRAD(Rho)z 0.1000177E-15 Laplacian 0.5941730E+00 (-1/4)Del**2(Rho)) -0.1485432E+00 Diamond 0.1187852E+01 Metallicity 0.4850624E+01 Ellipticity 0.4010260E-01 Gb(Abramov) 0.2191167E+00 Vb(Abramov) -0.2896902E+00 Hb(Abramov) -0.7057349E-01 Ex_ueg -0.5828135E-01 Ec_ueg -0.8372340E-02 Delta_ex -0.6363643E-01 Delta_ec 0.1500423E-01 Delta_et -0.1993019E+00 Pxc 0.6961178E+01 Qxc -0.4241233E+01 3,-1 87 3 -1 3.037850 -0.431311 -1.425592 Rho 0.2153967E+00 |GRAD(Rho)| 0.5063450E-13 GRAD(Rho)x 0.4277178E-14 GRAD(Rho)y 0.4893303E-13 GRAD(Rho)z 0.1229300E-13 Laplacian 0.8244098E+00 (-1/4)Del**2(Rho)) -0.2061025E+00 Diamond 0.2538146E+01 Metallicity 0.6469465E+01 Ellipticity 0.1614162E-01 Gb(Abramov) 0.3596304E+00 Vb(Abramov) -0.5131584E+00 Hb(Abramov) -0.1535280E+00 Ex_ueg -0.9536092E-01 Ec_ueg -0.1275496E-01 Delta_ex -0.9671409E-01 Delta_ec 0.1855140E-01 Delta_et -0.2547165E+00 Pxc 0.7476378E+01 Qxc -0.5213305E+01 3,-1 88 3 -1 -3.178242 1.575214 -0.881110 Rho 0.2271808E+00 |GRAD(Rho)| 0.2269489E-15 GRAD(Rho)x -0.1690271E-15 GRAD(Rho)y 0.3523657E-16 GRAD(Rho)z 0.1472889E-15 Laplacian 0.8666224E+00 (-1/4)Del**2(Rho)) -0.2166556E+00 Diamond 0.2847737E+01 Metallicity 0.6725676E+01 Ellipticity 0.1774244E-01 Gb(Abramov) 0.3872963E+00 Vb(Abramov) -0.5579370E+00 Hb(Abramov) -0.1706407E+00 Ex_ueg -0.1023797E+00 Ec_ueg -0.1355746E-01 Delta_ex -0.1030976E+00 Delta_ec 0.1923630E-01 Delta_et -0.2649546E+00 Pxc 0.7551540E+01 Qxc -0.5359533E+01 3,-1 89 3 -1 0.890357 2.904163 -3.734592 Rho 0.3377070E+00 |GRAD(Rho)| 0.1153869E-14 GRAD(Rho)x 0.3709805E-15 GRAD(Rho)y -0.1087688E-14 GRAD(Rho)z 0.1035489E-15 Laplacian -0.1715897E+01 (-1/4)Del**2(Rho)) 0.4289743E+00 Diamond 0.6299190E+01 Metallicity -0.6576913E+01 Ellipticity 0.3261497E-02 Gb(Abramov) 0.1842382E+00 Vb(Abramov) -0.7974508E+00 Hb(Abramov) -0.6132126E+00 Ex_ueg -0.1736888E+00 Ec_ueg -0.2145596E-01 Delta_ex 0.1748497E+00 Delta_ec 0.5928323E-01 Delta_et -0.1440869E+01 Pxc 0.8095132E+01 Qxc 0.2949395E+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 37 38 39 40 83 56 64 59 67 58 77 86 87 85 76 55 74 66 69 75 73 61 34 43 46 37 36 54 80 51 79 88 50 44 89 65 72 68 39 84 53 47 81 82 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 9 9 15 21 22 23 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 21 26 31 25 25 25 29 25 28 28 29 30 1.874170 1.984098 1.959359 1.740473 2.158976 2.132416 2.081086 1.893346 1.757962 1.751210 2.370114 2.215990 2.000564 1.949272 1.758543 1.749922 2.218909 2.372907 1.977913 1.974922 1.756458 1.749557 2.405420 2.189335 1.938523 1.935268 1.757241 1.763876 2.260696 2.435592 0.978466 1.752767 1.713672 1.762613 3.158968 1.672804 1.783592 1.667559 1.745847 1.709704 1.874984 1.985054 1.960375 1.740502 2.160613 2.134349 2.081603 1.893966 1.758052 1.751237 2.371879 2.218653 2.001318 1.949944 1.758610 1.749961 2.221653 2.374839 1.978839 1.975816 1.756539 1.749589 2.407664 2.191337 1.939141 1.935762 1.757269 1.763890 2.262574 2.436935 0.978633 1.752888 1.713791 1.762708 3.165214 1.672817 1.783851 1.667570 1.745950 1.709821 23 24 26 23 26 26 26 23 22 22 27 26 24 25 23 24 27 27 28 26 26 24 29 27 24 25 23 21 27 29 17 23 24 24 33 21 24 24 24 22 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 Mo O Mo O Mo O Mo O W O O O O O O O O O O O O O O O As O O As O O H 2.3675 -0.8869 2.1687 -0.9399 2.1631 -0.9378 2.2185 -0.9803 2.3660 -0.9692 -0.7589 -0.7576 -0.7530 -0.7576 -0.7437 -0.7200 -0.8432 -0.8473 -0.7702 -0.7656 -1.0160 -0.9654 -1.0300 -0.9668 1.8902 -0.9913 -0.9527 1.8884 -1.0312 -0.9515 0.2737 1.9970 1.9494 2.0102 1.9368 2.0186 1.9401 2.0109 1.9408 2.1374 1.9418 1.9630 1.9659 1.9642 1.9653 1.8828 1.9705 1.9549 1.9528 1.9641 1.9656 1.9305 1.9407 1.9274 1.9492 0.8847 1.9301 1.9533 0.8833 1.9264 1.9445 0.6172 6.0655 4.9078 6.1185 4.9775 6.1215 4.9702 6.0958 5.0088 6.0981 4.9964 4.7671 4.7616 4.7598 4.7624 4.8300 4.7174 4.8559 4.8630 4.7771 4.7699 5.0555 4.9946 5.0725 4.9890 1.6678 5.0307 4.9700 1.6671 5.0736 4.9756 0.1091 3.5699 0.0297 3.7027 0.0256 3.6968 0.0275 3.6748 0.0307 3.3703 0.0310 0.0288 0.0301 0.0290 0.0300 0.0309 0.0321 0.0324 0.0315 0.0290 0.0301 0.0300 0.0301 0.0301 0.0286 10.5573 0.0306 0.0295 10.5612 0.0311 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0281 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 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 31 Mo O Mo O Mo O Mo O W O O O O O O O O O O O O O O O As O O As O O H 3.172944 -1.144012 3.136187 -1.225154 3.145743 -1.199316 3.136424 -1.100978 2.451130 -1.091523 -1.042953 -1.033131 -1.035586 -1.033796 -0.697831 -0.982766 -0.893899 -0.901456 -1.052405 -1.044431 -1.136466 -1.151027 -1.205002 -1.105755 2.267280 -1.154802 -1.086985 2.265199 -1.211621 -1.130932 0.086920 2.331487 -0.912476 2.366603 -0.954078 2.373675 -0.966133 2.351885 -0.869010 1.939497 -0.837180 -0.843954 -0.818646 -0.832861 -0.817468 -0.849471 -0.754582 -0.793878 -0.810185 -0.850984 -0.834776 -0.891797 -0.987487 -0.894565 -0.989865 1.747761 -0.880263 -0.965643 1.748755 -0.916939 -0.964520 0.377098 2.526491 -0.991627 2.461128 -1.053622 2.476580 -1.027376 2.449980 -0.929357 2.014640 -0.941374 -0.854757 -0.792071 -0.850122 -0.789428 -0.821483 -0.766347 -0.778802 -0.798233 -0.844446 -0.831589 -0.963552 -1.023545 -0.940856 -0.949710 1.762920 -0.971956 -0.921904 1.764780 -0.974666 -0.995727 0.356030 3.53087442 -2.25036002 -10.14228902 10.97256674 -22.03135721 20.17131414 5.32941754 9.55713018 -6.26829633 12.47422703 -187.3173 240.9634 -49.6249 -220.7393 -35.5852 -252.3032 Jun13-2024 08:55:25 Nodes: 1 Procs: 1 Jun13-2024 08:55:27 Nodes: 1 Procs: 1 0 Jun13-2024 08:55:30 Nodes: 1 Procs: 1 Jun13-2024 08:55:32 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:55:34 Nodes: 1 Procs: 1 Jun13-2024 08:55:36 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun13-2024 08:55:39 Nodes: 1 Procs: 1 Jun13-2024 08:55:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun13-2024 08:55:44 Nodes: 1 Procs: 1 Jun13-2024 08:55:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun13-2024 08:55:49 Nodes: 1 Procs: 5 *** (NO TITLE) *** -5 -9.08944790 -9.24888045 -9.26060227 -9.26598679 -9.26721046 -9.26901837 -9.27013707 -9.27112995 -9.27160449 -9.27185234 -9.27193183 -9.27195994 -9.27196620 -9.27197391 GEOMETRY CONVERGED