ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 10:12:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.40 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 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 10:12:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.81 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 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 0 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 10:12:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 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 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 0 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 10:12:43 Nodes: 1 Procs: 1 Mar09-2024 10:12:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 10:12:45 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 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 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 0 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 10:12:43 Nodes: 1 Procs: 1 Mar09-2024 10:12:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 10:12:45 Nodes: 1 Procs: 1 Mar09-2024 10:12:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 10:12:47 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1087.4274000000003 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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.O ADF 2019 Mar09-2024 10:12:46 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar09-2024 10:12:42 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar09-2024 10:12:44 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar09-2024 10:12:41 1 1 Hydrogen TZP 1 1 -8.97669493 0.14469530 0.00100000 F 0.02928769 0.00066667 F 0.14469530 0.02928769 0.09832000 0.01000000 F 0.03103145 0.00666667 F Cartesian 1087.4274000000003 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.288 -6.233 -6.214 -6.170 -6.106 -6.071 -5.986 -5.964 -5.940 -5.915 -2.842 -2.689 -2.551 -2.401 -2.342 -2.295 -1.843 -1.672 -1.590 -1.451 A A A A A A A A A A A A A A A A A A A A 0.00000000042982 0.00022089947161 0.00014261635298 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 74 74 1 4.202259 -2.029408 0.844091 -2.729498 -0.109302 0.615511 0.027778 4.863687 0.761504 -0.028431 -5.221729 1.192590 2.017989 -1.654885 -1.465364 -3.820756 2.400154 1.095277 1.661141 2.658837 0.396554 0.527865 3.841728 -1.893156 -2.064044 -3.901061 -0.206640 1.547925 -2.982981 0.804912 3.350012 0.291241 -0.566482 -3.981180 -2.535635 1.381813 4.315370 2.159835 1.531460 4.117801 3.016247 -1.182313 -1.995638 3.529218 -0.665854 0.451470 -4.048455 -1.462296 -3.459049 -1.882923 -1.387890 -3.444658 1.393919 -1.615834 -0.851028 -2.010227 0.746888 2.032216 -0.363501 1.700467 -0.736187 1.652040 0.258449 -0.116352 3.469122 -0.302096 -2.768353 -2.012908 0.222815 3.358021 2.024995 0.057179 2.593830 -1.451291 0.442324 -0.200459 -3.784497 0.175886 -2.674007 1.704150 -0.057884 1.518964 -2.508170 -1.561812 1 3 -3 4.202259 -2.029408 0.844091 Rho 0.3193471E+03 3,-3 2 3 -3 -2.729498 -0.109302 0.615511 Rho 0.3188900E+03 3,-3 3 3 -3 0.027778 4.863687 0.761504 Rho 0.3193458E+03 3,-3 4 3 -3 -0.028431 -5.221729 1.192590 Rho 0.3192195E+03 3,-3 5 3 -3 2.017989 -1.654885 -1.465364 Rho 0.3188104E+03 3,-3 6 3 -3 -3.820756 2.400154 1.095277 Rho 0.3192198E+03 3,-3 7 3 -3 1.661141 2.658837 0.396554 Rho 0.3189708E+03 3,-3 8 3 -3 0.527865 3.841728 -1.893156 Rho 0.3193568E+03 3,-3 9 3 -3 -2.064044 -3.901061 -0.206640 Rho 0.3190204E+03 3,-3 10 3 -3 1.547925 -2.982981 0.804912 Rho 0.3189531E+03 3,-3 11 3 -3 3.350012 0.291241 -0.566482 Rho 0.3190564E+03 3,-3 12 3 -3 -3.981180 -2.535635 1.381813 Rho 0.3193454E+03 3,-3 13 3 -3 4.315370 2.159835 1.531460 Rho 0.3193071E+03 3,-3 14 3 -3 4.117801 3.016247 -1.182313 Rho 0.3193142E+03 3,-3 15 3 -3 -1.995638 3.529218 -0.665854 Rho 0.3190420E+03 3,-3 16 3 -3 0.451470 -4.048455 -1.462296 Rho 0.3191999E+03 3,-3 17 3 -3 -3.459049 -1.882923 -1.387890 Rho 0.3193707E+03 3,-3 18 3 -3 -3.444658 1.393919 -1.615834 Rho 0.3192411E+03 3,-3 19 3 -3 -0.851028 -2.010227 0.746888 Rho 0.3191010E+03 3,-3 20 3 -3 2.032216 -0.363501 1.700467 Rho 0.3193822E+03 3,-3 21 3 -3 -0.736187 1.652040 0.258449 Rho 0.3191053E+03 3,-3 22 3 -3 -0.116352 3.469122 -0.302096 Rho 0.1240649E+06 3,-3 23 3 -3 -2.768353 -2.012908 0.222815 Rho 0.1240649E+06 3,-3 24 3 -3 3.358021 2.024995 0.057179 Rho 0.1240653E+06 3,-3 25 3 -3 2.593830 -1.451291 0.442324 Rho 0.1240648E+06 3,-3 26 3 -3 -0.200459 -3.784497 0.175886 Rho 0.4361416E+07 3,-3 27 3 -3 -2.674007 1.704150 -0.057884 Rho 0.4361415E+07 3,-3 28 3 -3 1.518964 -2.508170 -1.561812 Rho 0.4555579E+00 3,-3 29 3 -1 -2.696309 0.735568 0.289046 Rho 0.1408916E+00 |GRAD(Rho)| 0.9497268E-14 GRAD(Rho)x 0.7332296E-14 GRAD(Rho)y 0.5463810E-14 GRAD(Rho)z 0.2565602E-14 Laplacian 0.5975933E+00 (-1/4)Del**2(Rho)) -0.1493983E+00 Diamond 0.1130980E+01 Metallicity 0.4398954E+01 Ellipticity 0.4049072E-02 Gb(Abramov) 0.2091316E+00 Vb(Abramov) -0.2688649E+00 Hb(Abramov) -0.5973329E-01 Ex_ueg -0.5414587E-01 Ec_ueg -0.7863021E-02 Delta_ex -0.6328307E-01 Delta_ec 0.1554757E-01 Delta_et -0.2054197E+00 Pxc 0.6886140E+01 Qxc -0.4070286E+01 3,-1 30 3 -1 -1.645529 1.685248 0.106291 Rho 0.1408481E+00 |GRAD(Rho)| 0.3153438E-14 GRAD(Rho)x -0.3123505E-14 GRAD(Rho)y -0.9715298E-16 GRAD(Rho)z -0.4224289E-15 Laplacian 0.5025571E+00 (-1/4)Del**2(Rho)) -0.1256393E+00 Diamond 0.9463910E+00 Metallicity 0.5228129E+01 Ellipticity 0.8479554E-01 Gb(Abramov) 0.1932359E+00 Vb(Abramov) -0.2608325E+00 Hb(Abramov) -0.6759663E-01 Ex_ueg -0.5412359E-01 Ec_ueg -0.7860262E-02 Delta_ex -0.5316767E-01 Delta_ec 0.1299139E-01 Delta_et -0.1714623E+00 Pxc 0.6885723E+01 Qxc -0.4092533E+01 3,-1 31 3 -1 -2.307058 2.662205 -0.374733 Rho 0.1141140E+00 |GRAD(Rho)| 0.1355448E-15 GRAD(Rho)x -0.3903467E-16 GRAD(Rho)y -0.1290472E-15 GRAD(Rho)z 0.1398282E-16 Laplacian 0.4351741E+00 (-1/4)Del**2(Rho)) -0.1087935E+00 Diamond 0.6363388E+00 Metallicity 0.4251235E+01 Ellipticity 0.5986093E-01 Gb(Abramov) 0.1496135E+00 Vb(Abramov) -0.1904334E+00 Hb(Abramov) -0.4081996E-01 Ex_ueg -0.4087932E-01 Ec_ueg -0.6187688E-02 Delta_ex -0.4377025E-01 Delta_ec 0.1182495E-01 Delta_et -0.1506915E+00 Pxc 0.6606558E+01 Qxc -0.3701517E+01 3,-1 32 3 -1 -1.193771 -3.836285 -0.022945 Rho 0.1600954E+00 |GRAD(Rho)| 0.2959211E-14 GRAD(Rho)x 0.2899916E-14 GRAD(Rho)y -0.2378130E-16 GRAD(Rho)z 0.5889454E-15 Laplacian 0.6010183E+00 (-1/4)Del**2(Rho)) -0.1502546E+00 Diamond 0.1334816E+01 Metallicity 0.5411990E+01 Ellipticity 0.8806521E-01 Gb(Abramov) 0.2356991E+00 Vb(Abramov) -0.3211436E+00 Hb(Abramov) -0.8544450E-01 Ex_ueg -0.6420323E-01 Ec_ueg -0.9092866E-02 Delta_ex -0.6575204E-01 Delta_ec 0.1529149E-01 Delta_et -0.2060696E+00 Pxc 0.7060835E+01 Qxc -0.4299910E+01 3,-1 33 3 -1 -3.416001 -2.293537 0.842748 Rho 0.2169762E+00 |GRAD(Rho)| 0.9465166E-15 GRAD(Rho)x 0.6488950E-15 GRAD(Rho)y 0.2827328E-15 GRAD(Rho)z -0.6284036E-15 Laplacian 0.7729336E+00 (-1/4)Del**2(Rho)) -0.1932334E+00 Diamond 0.2439401E+01 Metallicity 0.6984864E+01 Ellipticity 0.2456001E-01 Gb(Abramov) 0.3537737E+00 Vb(Abramov) -0.5143141E+00 Hb(Abramov) -0.1605404E+00 Ex_ueg -0.9629446E-01 Ec_ueg -0.1286209E-01 Delta_ex -0.9108257E-01 Delta_ec 0.1777799E-01 Delta_et -0.2458508E+00 Pxc 0.7486691E+01 Qxc -0.5123334E+01 3,-1 34 3 +1 -1.588906 -2.863094 0.244513 Rho 0.4559867E-01 |GRAD(Rho)| 0.2849895E-15 GRAD(Rho)x -0.2199293E-15 GRAD(Rho)y -0.1405190E-15 GRAD(Rho)z -0.1144748E-15 Laplacian 0.1707952E+00 (-1/4)Del**2(Rho)) -0.4269879E-01 Diamond 0.3494951E-01 Metallicity 0.2348143E+01 Ellipticity -0.2306552E+01 Gb(Abramov) 0.4517634E-01 Vb(Abramov) -0.4765389E-01 Hb(Abramov) -0.2477550E-02 Ex_ueg -0.1203154E-01 Ec_ueg -0.2173069E-02 Delta_ex -0.1171781E-01 Delta_ec 0.1486975E-02 Delta_et -0.1454939E-01 Pxc 0.5536659E+01 Qxc -0.7880302E+01 3,+1 35 3 +1 1.251191 -2.870647 -0.674979 Rho 0.1408314E-01 |GRAD(Rho)| 0.1814617E-14 GRAD(Rho)x 0.8950512E-15 GRAD(Rho)y 0.5345217E-15 GRAD(Rho)z 0.1485263E-14 Laplacian 0.5753946E-01 (-1/4)Del**2(Rho)) -0.1438486E-01 Diamond 0.2663445E-02 Metallicity 0.9835885E+00 Ellipticity -0.1455525E+01 Gb(Abramov) 0.1194804E-01 Vb(Abramov) -0.9511217E-02 Hb(Abramov) 0.2436824E-02 Ex_ueg -0.2511797E-02 Ec_ueg -0.5565684E-03 Delta_ex -0.2902293E-02 Delta_ec 0.6597843E-03 Delta_et -0.5203841E-02 Pxc 0.4513007E+01 Qxc -0.4398850E+01 3,+1 36 3 -1 -0.445755 2.515082 -0.007545 Rho 0.1221830E+00 |GRAD(Rho)| 0.9598466E-14 GRAD(Rho)x -0.3771533E-14 GRAD(Rho)y 0.8572536E-14 GRAD(Rho)z -0.2101838E-14 Laplacian 0.4240992E+00 (-1/4)Del**2(Rho)) -0.1060248E+00 Diamond 0.6708981E+00 Metallicity 0.4888368E+01 Ellipticity 0.8593159E-01 Gb(Abramov) 0.1570646E+00 Vb(Abramov) -0.2081044E+00 Hb(Abramov) -0.5103978E-01 Ex_ueg -0.4477817E-01 Ec_ueg -0.6687409E-02 Delta_ex -0.4332415E-01 Delta_ec 0.1128762E-01 Delta_et -0.1455022E+00 Pxc 0.6695891E+01 Qxc -0.3838199E+01 3,-1 37 3 -1 2.981876 -0.538080 -0.076474 Rho 0.7985997E-01 |GRAD(Rho)| 0.3253119E-13 GRAD(Rho)x -0.1704946E-13 GRAD(Rho)y 0.2348240E-13 GRAD(Rho)z -0.1470275E-13 Laplacian 0.3126081E+00 (-1/4)Del**2(Rho)) -0.7815204E-01 Diamond 0.2968225E+00 Metallicity 0.3264586E+01 Ellipticity 0.3326518E-01 Gb(Abramov) 0.9462370E-01 Vb(Abramov) -0.1110954E+00 Hb(Abramov) -0.1647166E-01 Ex_ueg -0.2539943E-01 Ec_ueg -0.4122169E-02 Delta_ex -0.2894661E-01 Delta_ec 0.9169405E-02 Delta_et -0.1086295E+00 Pxc 0.6161665E+01 Qxc -0.3156869E+01 3,-1 38 3 -1 3.348632 1.100112 -0.258700 Rho 0.1728728E+00 |GRAD(Rho)| 0.2960998E-15 GRAD(Rho)x 0.2439243E-16 GRAD(Rho)y -0.2818112E-15 GRAD(Rho)z -0.8753577E-16 Laplacian 0.6508243E+00 (-1/4)Del**2(Rho)) -0.1627061E+00 Diamond 0.1550801E+01 Metallicity 0.5680159E+01 Ellipticity 0.4918195E-01 Gb(Abramov) 0.2625035E+00 Vb(Abramov) -0.3623008E+00 Hb(Abramov) -0.9979737E-01 Ex_ueg -0.7112472E-01 Ec_ueg -0.9923443E-02 Delta_ex -0.7228861E-01 Delta_ec 0.1573443E-01 Delta_et -0.2126995E+00 Pxc 0.7167344E+01 Qxc -0.4594294E+01 3,-1 39 3 -1 -3.089005 1.537743 -0.901133 Rho 0.2271459E+00 |GRAD(Rho)| 0.3234351E-15 GRAD(Rho)x 0.4054916E-16 GRAD(Rho)y -0.6136584E-16 GRAD(Rho)z -0.3149607E-15 Laplacian 0.8316461E+00 (-1/4)Del**2(Rho)) -0.2079115E+00 Diamond 0.2756639E+01 Metallicity 0.7006743E+01 Ellipticity 0.2336372E-01 Gb(Abramov) 0.3814048E+00 Vb(Abramov) -0.5548980E+00 Hb(Abramov) -0.1734933E+00 Ex_ueg -0.1023588E+00 Ec_ueg -0.1355508E-01 Delta_ex -0.9907210E-01 Delta_ec 0.1870969E-01 Delta_et -0.2587356E+00 Pxc 0.7551323E+01 Qxc -0.5295230E+01 3,-1 40 3 -1 -3.292659 2.081405 0.565466 Rho 0.2252247E+00 |GRAD(Rho)| 0.6097669E-15 GRAD(Rho)x -0.4970525E-15 GRAD(Rho)y 0.1385881E-15 GRAD(Rho)z 0.3248812E-15 Laplacian 0.8212974E+00 (-1/4)Del**2(Rho)) -0.2053243E+00 Diamond 0.2692720E+01 Metallicity 0.6995297E+01 Ellipticity 0.2081783E-01 Gb(Abramov) 0.3762670E+00 Vb(Abramov) -0.5472097E+00 Hb(Abramov) -0.1709427E+00 Ex_ueg -0.1012061E+00 Ec_ueg -0.1342372E-01 Delta_ex -0.9761277E-01 Delta_ec 0.1850208E-01 Delta_et -0.2556735E+00 Pxc 0.7539343E+01 Qxc -0.5275773E+01 3,-1 41 3 +1 -1.388332 2.582830 -0.195913 Rho 0.4630327E-01 |GRAD(Rho)| 0.8721719E-16 GRAD(Rho)x -0.3262316E-16 GRAD(Rho)y 0.6812493E-16 GRAD(Rho)z -0.4360689E-16 Laplacian 0.1711809E+00 (-1/4)Del**2(Rho)) -0.4279522E-01 Diamond 0.3888126E-01 Metallicity 0.2403499E+01 Ellipticity -0.3051154E+01 Gb(Abramov) 0.4567319E-01 Vb(Abramov) -0.4855117E-01 Hb(Abramov) -0.2877973E-02 Ex_ueg -0.1228006E-01 Ec_ueg -0.2211575E-02 Delta_ex -0.1194512E-01 Delta_ec 0.1753866E-02 Delta_et -0.1738315E-01 Pxc 0.5552633E+01 Qxc -0.6810739E+01 3,+1 42 3 -1 2.456002 2.363395 0.224045 Rho 0.1674700E+00 |GRAD(Rho)| 0.2880977E-11 GRAD(Rho)x -0.2657558E-11 GRAD(Rho)y 0.9975269E-12 GRAD(Rho)z 0.4922941E-12 Laplacian 0.6836399E+00 (-1/4)Del**2(Rho)) -0.1709100E+00 Diamond 0.1546474E+01 Metallicity 0.5128783E+01 Ellipticity 0.2993559E-01 Gb(Abramov) 0.2600333E+00 Vb(Abramov) -0.3491567E+00 Hb(Abramov) -0.8912337E-01 Ex_ueg -0.6817648E-01 Ec_ueg -0.9571073E-02 Delta_ex -0.7514649E-01 Delta_ec 0.1633346E-01 Delta_et -0.2191035E+00 Pxc 0.7123181E+01 Qxc -0.4600770E+01 3,-1 43 3 -1 -2.386214 -2.995137 -0.000717 Rho 0.1031961E+00 |GRAD(Rho)| 0.7223651E-16 GRAD(Rho)x -0.9630765E-17 GRAD(Rho)y -0.7159122E-16 GRAD(Rho)z -0.2405574E-18 Laplacian 0.3837646E+00 (-1/4)Del**2(Rho)) -0.9594116E-01 Diamond 0.4908452E+00 Metallicity 0.4076806E+01 Ellipticity 0.6457729E-01 Gb(Abramov) 0.1291497E+00 Vb(Abramov) -0.1623582E+00 Hb(Abramov) -0.3320852E-01 Ex_ueg -0.3574943E-01 Ec_ueg -0.5519061E-02 Delta_ex -0.3759393E-01 Delta_ec 0.1048316E-01 Delta_et -0.1308447E+00 Pxc 0.6477449E+01 Qxc -0.3586126E+01 3,-1 44 3 -1 3.454341 -1.759073 0.656170 Rho 0.2175390E+00 |GRAD(Rho)| 0.1303006E-12 GRAD(Rho)x -0.6142629E-13 GRAD(Rho)y 0.1107366E-12 GRAD(Rho)z -0.3069931E-13 Laplacian 0.7743078E+00 (-1/4)Del**2(Rho)) -0.1935770E+00 Diamond 0.2453304E+01 Metallicity 0.7002634E+01 Ellipticity 0.2408410E-01 Gb(Abramov) 0.3549761E+00 Vb(Abramov) -0.5163752E+00 Hb(Abramov) -0.1613991E+00 Ex_ueg -0.9662762E-01 Ec_ueg -0.1290029E-01 Delta_ex -0.9131722E-01 Delta_ec 0.1781762E-01 Delta_et -0.2465206E+00 Pxc 0.7490347E+01 Qxc -0.5125108E+01 3,-1 45 3 -1 -0.107665 -4.559758 0.726867 Rho 0.2251722E+00 |GRAD(Rho)| 0.1368323E-13 GRAD(Rho)x -0.6045532E-14 GRAD(Rho)y -0.1176706E-13 GRAD(Rho)z 0.3495522E-14 Laplacian 0.8257909E+00 (-1/4)Del**2(Rho)) -0.2064477E+00 Diamond 0.2703628E+01 Metallicity 0.6954530E+01 Ellipticity 0.2165589E-01 Gb(Abramov) 0.3769230E+00 Vb(Abramov) -0.5473982E+00 Hb(Abramov) -0.1704752E+00 Ex_ueg -0.1011746E+00 Ec_ueg -0.1342014E-01 Delta_ex -0.9812314E-01 Delta_ec 0.1857284E-01 Delta_et -0.2565193E+00 Pxc 0.7539014E+01 Qxc -0.5283153E+01 3,-1 46 3 -1 -0.548843 -2.845909 0.479479 Rho 0.1373188E+00 |GRAD(Rho)| 0.2969382E-12 GRAD(Rho)x 0.1024943E-12 GRAD(Rho)y -0.2639627E-12 GRAD(Rho)z -0.8939183E-13 Laplacian 0.4891693E+00 (-1/4)Del**2(Rho)) -0.1222923E+00 Diamond 0.8961953E+00 Metallicity 0.5148774E+01 Ellipticity 0.9486305E-01 Gb(Abramov) 0.1864708E+00 Vb(Abramov) -0.2506493E+00 Hb(Abramov) -0.6417848E-01 Ex_ueg -0.5232288E-01 Ec_ueg -0.7636743E-02 Delta_ex -0.5146293E-01 Delta_ec 0.1277698E-01 Delta_et -0.1680894E+00 Pxc 0.6851465E+01 Qxc -0.4027785E+01 3,-1 47 3 -1 2.281178 -1.572107 -0.553114 Rho 0.1208605E+00 |GRAD(Rho)| 0.2856006E-15 GRAD(Rho)x -0.4914824E-16 GRAD(Rho)y 0.4499608E-16 GRAD(Rho)z 0.2777184E-15 Laplacian 0.4257594E+00 (-1/4)Del**2(Rho)) -0.1064398E+00 Diamond 0.6728096E+00 Metallicity 0.4781781E+01 Ellipticity 0.1425547E+00 Gb(Abramov) 0.1557886E+00 Vb(Abramov) -0.2051373E+00 Hb(Abramov) -0.4934872E-01 Ex_ueg -0.4413309E-01 Ec_ueg -0.6605191E-02 Delta_ex -0.4348760E-01 Delta_ec 0.1155150E-01 Delta_et -0.1489431E+00 Pxc 0.6681576E+01 Qxc -0.3764670E+01 3,-1 48 3 -1 2.292669 -0.865925 1.111919 Rho 0.2181934E+00 |GRAD(Rho)| 0.2982791E-15 GRAD(Rho)x -0.9134403E-16 GRAD(Rho)y 0.1678345E-15 GRAD(Rho)z 0.2290377E-15 Laplacian 0.7861605E+00 (-1/4)Del**2(Rho)) -0.1965401E+00 Diamond 0.2493277E+01 Metallicity 0.6931671E+01 Ellipticity 0.2616230E-01 Gb(Abramov) 0.3580854E+00 Vb(Abramov) -0.5196306E+00 Hb(Abramov) -0.1615452E+00 Ex_ueg -0.9701537E-01 Ec_ueg -0.1294473E-01 Delta_ex -0.9274700E-01 Delta_ec 0.1800388E-01 Delta_et -0.2488707E+00 Pxc 0.7494586E+01 Qxc -0.5151501E+01 3,-1 49 3 -1 -1.758689 -2.021085 0.492938 Rho 0.1261166E+00 |GRAD(Rho)| 0.1564572E-14 GRAD(Rho)x -0.1450920E-14 GRAD(Rho)y 0.4455838E-15 GRAD(Rho)z 0.3797012E-15 Laplacian 0.4361641E+00 (-1/4)Del**2(Rho)) -0.1090410E+00 Diamond 0.7177832E+00 Metallicity 0.5010911E+01 Ellipticity 0.7791425E-01 Gb(Abramov) 0.1637598E+00 Vb(Abramov) -0.2184787E+00 Hb(Abramov) -0.5471881E-01 Ex_ueg -0.4671050E-01 Ec_ueg -0.6932653E-02 Delta_ex -0.4490901E-01 Delta_ec 0.1154495E-01 Delta_et -0.1496584E+00 Pxc 0.6737752E+01 Qxc -0.3889927E+01 3,-1 50 3 -1 -1.109987 3.488167 -0.488633 Rho 0.1475467E+00 |GRAD(Rho)| 0.3818110E-15 GRAD(Rho)x 0.3598196E-15 GRAD(Rho)y 0.1204887E-15 GRAD(Rho)z 0.4233132E-16 Laplacian 0.5405269E+00 (-1/4)Del**2(Rho)) -0.1351317E+00 Diamond 0.1083449E+01 Metallicity 0.5252248E+01 Ellipticity 0.1001510E+00 Gb(Abramov) 0.2083787E+00 Vb(Abramov) -0.2816257E+00 Hb(Abramov) -0.7324698E-01 Ex_ueg -0.5758259E-01 Ec_ueg -0.8286656E-02 Delta_ex -0.5791021E-01 Delta_ec 0.1394425E-01 Delta_et -0.1855870E+00 Pxc 0.6948834E+01 Qxc -0.4152980E+01 3,-1 51 3 -1 0.152103 -3.925163 -0.707849 Rho 0.2177730E+00 |GRAD(Rho)| 0.5444133E-11 GRAD(Rho)x 0.1996167E-11 GRAD(Rho)y -0.7942228E-12 GRAD(Rho)z -0.5002310E-11 Laplacian 0.7909974E+00 (-1/4)Del**2(Rho)) -0.1977493E+00 Diamond 0.2496302E+01 Metallicity 0.6867177E+01 Ellipticity 0.1405270E-01 Gb(Abramov) 0.3581629E+00 Vb(Abramov) -0.5185764E+00 Hb(Abramov) -0.1604135E+00 Ex_ueg -0.9676623E-01 Ec_ueg -0.1291617E-01 Delta_ex -0.9323182E-01 Delta_ec 0.1805417E-01 Delta_et -0.2492642E+00 Pxc 0.7491864E+01 Qxc -0.5164005E+01 3,-1 52 3 -1 0.718617 -3.346471 0.502239 Rho 0.1143922E+00 |GRAD(Rho)| 0.6947367E-13 GRAD(Rho)x 0.5969407E-13 GRAD(Rho)y 0.2849224E-13 GRAD(Rho)z 0.2124619E-13 Laplacian 0.4690037E+00 (-1/4)Del**2(Rho)) -0.1172509E+00 Diamond 0.6942385E+00 Metallicity 0.3960629E+01 Ellipticity 0.1689198E-01 Gb(Abramov) 0.1555652E+00 Vb(Abramov) -0.1938794E+00 Hb(Abramov) -0.3831426E-01 Ex_ueg -0.4101224E-01 Ec_ueg -0.6204839E-02 Delta_ex -0.4729185E-01 Delta_ec 0.1290094E-01 Delta_et -0.1647254E+00 Pxc 0.6609719E+01 Qxc -0.3665767E+01 3,-1 53 3 -1 3.870581 2.097095 0.844246 Rho 0.2134133E+00 |GRAD(Rho)| 0.6947715E-15 GRAD(Rho)x -0.3504955E-15 GRAD(Rho)y 0.7650402E-17 GRAD(Rho)z -0.5998349E-15 Laplacian 0.7632118E+00 (-1/4)Del**2(Rho)) -0.1908029E+00 Diamond 0.2353490E+01 Metallicity 0.6881301E+01 Ellipticity 0.2889267E-02 Gb(Abramov) 0.3460307E+00 Vb(Abramov) -0.5012584E+00 Hb(Abramov) -0.1552277E+00 Ex_ueg -0.9419192E-01 Ec_ueg -0.1262064E-01 Delta_ex -0.8950627E-01 Delta_ec 0.1755012E-01 Delta_et -0.2421109E+00 Pxc 0.7463321E+01 Qxc -0.5100037E+01 3,-1 54 3 -1 1.131097 -3.027313 -1.489480 Rho 0.3107480E-01 |GRAD(Rho)| 0.1018334E-15 GRAD(Rho)x 0.8320783E-16 GRAD(Rho)y 0.5824583E-16 GRAD(Rho)z -0.7343669E-17 Laplacian 0.9578224E-01 (-1/4)Del**2(Rho)) -0.2394556E-01 Diamond 0.3587476E-01 Metallicity 0.2209745E+01 Ellipticity 0.6212699E-01 Gb(Abramov) 0.2478264E-01 Vb(Abramov) -0.2561971E-01 Hb(Abramov) -0.8370764E-03 Ex_ueg -0.7215441E-02 Ec_ueg -0.1399179E-02 Delta_ex -0.7857571E-02 Delta_ec 0.4377668E-02 Delta_et -0.4055194E-01 Pxc 0.5156911E+01 Qxc -0.1794922E+01 3,-1 55 3 -1 2.025424 -2.254549 0.617069 Rho 0.1510568E+00 |GRAD(Rho)| 0.3845429E-13 GRAD(Rho)x -0.2354697E-14 GRAD(Rho)y -0.1378999E-13 GRAD(Rho)z 0.3581932E-13 Laplacian 0.6075343E+00 (-1/4)Del**2(Rho)) -0.1518836E+00 Diamond 0.1236939E+01 Metallicity 0.4859698E+01 Ellipticity 0.3473414E-01 Gb(Abramov) 0.2242738E+00 Vb(Abramov) -0.2966640E+00 Hb(Abramov) -0.7239019E-01 Ex_ueg -0.5941625E-01 Ec_ueg -0.8511196E-02 Delta_ex -0.6531027E-01 Delta_ec 0.1530565E-01 Delta_et -0.2037556E+00 Pxc 0.6980952E+01 Qxc -0.4267068E+01 3,-1 56 3 -1 0.228612 3.666212 -1.153194 Rho 0.2173058E+00 |GRAD(Rho)| 0.1345769E-15 GRAD(Rho)x 0.7966175E-16 GRAD(Rho)y -0.5316656E-16 GRAD(Rho)z -0.9454243E-16 Laplacian 0.7807056E+00 (-1/4)Del**2(Rho)) -0.1951764E+00 Diamond 0.2465187E+01 Metallicity 0.6932844E+01 Ellipticity 0.2746911E-01 Gb(Abramov) 0.3556389E+00 Vb(Abramov) -0.5161013E+00 Hb(Abramov) -0.1604625E+00 Ex_ueg -0.9648953E-01 Ec_ueg -0.1288445E-01 Delta_ex -0.9201471E-01 Delta_ec 0.1791387E-01 Delta_et -0.2476187E+00 Pxc 0.7488833E+01 Qxc -0.5136507E+01 3,-1 57 3 -1 0.817952 3.042611 0.052674 Rho 0.9362850E-01 |GRAD(Rho)| 0.9867658E-16 GRAD(Rho)x -0.6067805E-16 GRAD(Rho)y -0.7640237E-16 GRAD(Rho)z -0.1476209E-16 Laplacian 0.3908593E+00 (-1/4)Del**2(Rho)) -0.9771483E-01 Diamond 0.4546764E+00 Metallicity 0.3403608E+01 Ellipticity 0.2685627E-01 Gb(Abramov) 0.1205737E+00 Vb(Abramov) -0.1434326E+00 Hb(Abramov) -0.2285888E-01 Ex_ueg -0.3139996E-01 Ec_ueg -0.4940733E-02 Delta_ex -0.3761966E-01 Delta_ec 0.1124669E-01 Delta_et -0.1380632E+00 Pxc 0.6355325E+01 Qxc -0.3344954E+01 3,-1 58 3 -1 -0.039106 4.213071 0.268539 Rho 0.2155328E+00 |GRAD(Rho)| 0.4804816E-15 GRAD(Rho)x 0.3378645E-16 GRAD(Rho)y 0.3319285E-15 GRAD(Rho)z 0.3457521E-15 Laplacian 0.7752205E+00 (-1/4)Del**2(Rho)) -0.1938051E+00 Diamond 0.2423153E+01 Metallicity 0.6887215E+01 Ellipticity 0.2689934E-01 Gb(Abramov) 0.3516663E+00 Vb(Abramov) -0.5095275E+00 Hb(Abramov) -0.1578612E+00 Ex_ueg -0.9544129E-01 Ec_ueg -0.1276419E-01 Delta_ex -0.9117116E-01 Delta_ec 0.1782127E-01 Delta_et -0.2461796E+00 Pxc 0.7477270E+01 Qxc -0.5115862E+01 3,-1 59 3 -1 3.764757 2.555221 -0.603881 Rho 0.2149329E+00 |GRAD(Rho)| 0.4776254E-15 GRAD(Rho)x -0.1212951E-15 GRAD(Rho)y -0.3233091E-15 GRAD(Rho)z 0.3299769E-15 Laplacian 0.7704294E+00 (-1/4)Del**2(Rho)) -0.1926073E+00 Diamond 0.2397118E+01 Metallicity 0.6897926E+01 Ellipticity 0.5035649E-02 Gb(Abramov) 0.3498368E+00 Vb(Abramov) -0.5070662E+00 Hb(Abramov) -0.1572294E+00 Ex_ueg -0.9508725E-01 Ec_ueg -0.1272354E-01 Delta_ex -0.9052418E-01 Delta_ec 0.1769197E-01 Delta_et -0.2442236E+00 Pxc 0.7473336E+01 Qxc -0.5116682E+01 3,-1 60 3 -1 -3.134469 -1.945281 -0.640010 Rho 0.2167829E+00 |GRAD(Rho)| 0.3378824E-15 GRAD(Rho)x 0.7529784E-16 GRAD(Rho)y 0.2608861E-16 GRAD(Rho)z -0.3283506E-15 Laplacian 0.7861056E+00 (-1/4)Del**2(Rho)) -0.1965264E+00 Diamond 0.2474667E+01 Metallicity 0.6857628E+01 Ellipticity 0.3232586E-01 Gb(Abramov) 0.3556351E+00 Vb(Abramov) -0.5147438E+00 Hb(Abramov) -0.1591087E+00 Ex_ueg -0.9618006E-01 Ec_ueg -0.1284896E-01 Delta_ex -0.9259126E-01 Delta_ec 0.1804580E-01 Delta_et -0.2493880E+00 Pxc 0.7485432E+01 Qxc -0.5130904E+01 3,-1 61 3 -1 -2.739807 -1.006993 0.417199 Rho 0.1296259E+00 |GRAD(Rho)| 0.1365175E-13 GRAD(Rho)x -0.1217623E-15 GRAD(Rho)y -0.1348063E-13 GRAD(Rho)z -0.2151288E-14 Laplacian 0.5508775E+00 (-1/4)Del**2(Rho)) -0.1377194E+00 Diamond 0.9341374E+00 Metallicity 0.4153154E+01 Ellipticity 0.6827140E-02 Gb(Abramov) 0.1871412E+00 Vb(Abramov) -0.2365630E+00 Hb(Abramov) -0.4942183E-01 Ex_ueg -0.4845155E-01 Ec_ueg -0.7152337E-02 Delta_ex -0.5706179E-01 Delta_ec 0.1442543E-01 Delta_et -0.1877333E+00 Pxc 0.6774226E+01 Qxc -0.3955639E+01 3,-1 62 3 -1 1.633515 -2.314158 -1.536748 Rho 0.3250421E+00 |GRAD(Rho)| 0.6995847E-15 GRAD(Rho)x -0.2704987E-15 GRAD(Rho)y 0.5792774E-15 GRAD(Rho)z 0.2840544E-15 Laplacian -0.1605019E+01 (-1/4)Del**2(Rho)) 0.4012547E+00 Diamond 0.5721443E+01 Metallicity -0.6597293E+01 Ellipticity 0.7482937E-02 Gb(Abramov) 0.1736960E+00 Vb(Abramov) -0.7486467E+00 Hb(Abramov) -0.5749507E+00 Ex_ueg -0.1650585E+00 Ec_ueg -0.2051650E-01 Delta_ex 0.1607951E+00 Delta_ec 0.5603535E-01 Delta_et -0.1338587E+01 Pxc 0.8045160E+01 Qxc 0.2869529E+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 44 58 57 56 50 36 61 29 45 32 52 51 46 43 33 60 49 42 38 53 59 47 62 55 37 48 40 31 39 30 54 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 10 10 10 11 12 12 12 22 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 10 28 16 17 26 12 21 24 27 28 1.755756 1.759782 2.074645 1.756508 1.915111 2.000049 1.944078 1.935239 1.768875 1.906006 2.023598 1.782787 1.974163 2.060487 1.757120 1.757363 1.987661 1.842915 1.842531 1.763010 1.759598 2.003077 0.993189 1.889832 2.150795 1.755455 1.768965 2.039775 1.765604 1.964161 1.876678 1.755812 1.759836 2.075071 1.756549 1.915431 2.000167 1.944440 1.935518 1.768885 1.906208 2.023978 1.782806 1.974248 2.060912 1.757153 1.757439 1.987953 1.843212 1.843001 1.763043 1.759635 2.003607 0.993328 1.890607 2.151126 1.755590 1.768977 2.039972 1.765625 1.964339 1.882006 23 25 25 21 23 23 23 23 22 23 25 22 23 25 22 21 23 22 22 25 21 23 19 23 25 23 23 24 22 23 26 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 O Mo O W O Mo O Mo O Mo O W O O O O O O O O O O O O O O O H -0.7969 2.0767 -0.9612 2.2793 -0.7941 2.1009 -0.8695 2.1563 -0.8455 2.1928 -0.8715 2.2915 -0.9560 -0.7886 -0.9594 -0.9638 -0.9581 -0.7981 -0.8369 -0.8281 -0.9468 -0.8908 -0.7768 -0.8563 -0.9550 -0.7839 -0.9415 0.2811 1.9669 2.0234 1.9286 2.1360 1.9651 2.0140 1.9532 1.9498 1.8748 2.0016 1.9536 2.1278 1.9384 1.9670 1.9384 1.9359 1.9466 1.9657 1.9653 1.9662 1.9396 1.9559 1.9664 1.9553 1.9481 1.9730 1.9470 0.5715 4.8003 6.1843 5.0066 6.1586 4.8000 6.1771 4.8850 6.1867 4.9405 6.1506 4.8864 6.1583 4.9919 4.7920 4.9892 4.9996 4.9837 4.8030 4.8431 4.8330 4.9756 4.9023 4.7810 4.8689 4.9738 4.7799 4.9615 0.1474 0.0296 3.7156 0.0260 3.3981 0.0290 3.7080 0.0313 3.7073 0.0301 3.6550 0.0314 3.3947 0.0257 0.0295 0.0319 0.0283 0.0279 0.0294 0.0285 0.0289 0.0317 0.0326 0.0294 0.0320 0.0331 0.0309 0.0329 0.0000 0.0000 0.0000 0.0000 14.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0278 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 O Mo O W O Mo O Mo O Mo O W O O O O O O O O O O O O O O O H -1.075774 3.098015 -1.112560 2.410229 -1.078471 3.097089 -0.923983 3.070015 -0.786669 3.111978 -0.923114 2.409949 -1.241650 -1.078491 -1.094886 -1.115569 -1.220035 -1.080751 -1.114617 -1.110020 -1.127527 -0.870818 -1.064855 -0.908917 -1.112723 -1.067554 -1.097679 0.009390 -0.857130 2.319514 -0.856569 1.903424 -0.868199 2.312490 -0.817437 2.291418 -0.890165 2.313792 -0.827158 1.910429 -0.976652 -0.862583 -0.920390 -0.887358 -0.976880 -0.876904 -0.907562 -0.900716 -0.935997 -0.780433 -0.846600 -0.796945 -0.865751 -0.850121 -0.828142 0.278626 -0.835026 2.472187 -0.916175 2.029246 -0.902112 2.458855 -0.822359 2.392465 -0.477808 2.413635 -0.838184 2.032097 -0.987778 -0.915945 -0.937162 -0.988221 -1.161888 -0.887851 -0.937165 -0.905264 -0.943463 -0.718517 -0.884466 -0.819281 -1.014144 -0.815146 -0.965898 -0.124632 -0.45032845 0.01526310 -0.34171994 0.56550967 -54.83303638 -23.54266573 -9.26582997 -77.36371702 14.12312208 132.19675340 -164.1204 227.2770 -75.4138 -199.4821 -33.5610 -245.3003 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 Mar09-2024 10:12:41 Nodes: 1 Procs: 1 0 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Mar09-2024 10:12:42 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 10:12:43 Nodes: 1 Procs: 1 Mar09-2024 10:12:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 10:12:45 Nodes: 1 Procs: 1 Mar09-2024 10:12:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 10:12:47 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -8.97669493 -8.99205356 -8.99854548 -9.00442208 -9.00544081 -9.00752459 -9.00865610 -9.00913111 -9.00947857 -9.00991506 -9.01031321 -9.01052171 -9.01076093 -9.01072718 -9.01075236 -9.01066885 -9.01070802 -9.01089232 -9.01104735 -9.01068357 -9.01091754 -9.01085773 -9.01080147 -9.01093903 -9.01105858 -9.01107717 -9.01129679 -9.01145067 -9.01165903 -9.01188344 -9.01203848 -9.01209264 -9.01213264 -9.01214996 -9.01217346 -9.01218700 -9.01233419 -9.01248354 -9.01259768 -9.01260057 -9.01272831 -9.01289427 -9.01306492 -9.01323134 -9.01339006 -9.01353579 -9.01365972 -9.01379542 -9.01392349 -9.01400441 -9.01407377 -9.01412520 -9.01403959 -9.01405018 -9.01412980 -9.01411182 -9.01402630 -9.01406595 -9.01414168 -9.01424282 -9.01435222 -9.01444924 -9.01452329 -9.01455015 -9.01455067 -9.01457593 -9.01457417 -9.01461763 -9.01451401 -9.01456048 -9.01461720 -9.01464508 -9.01463253 -9.01461373 -9.01461358 -9.01462104 GEOMETRY CONVERGED