ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 11:30:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.42 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 Feb15-2024 11:30:17 Nodes: 1 Procs: 1 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 11:30:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.52 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 Feb15-2024 11:30:17 Nodes: 1 Procs: 1 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 0 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 11:30:19 Hydrogen (TZP) kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.01 1.35 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 Feb15-2024 11:30:17 Nodes: 1 Procs: 1 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 0 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb15-2024 11:30:19 Nodes: 1 Procs: 1 Feb15-2024 11:30:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 11:30:22 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 975.3510000000006 AuxInfo=1/1/N:10;17;9;18;5;6;7;8;11;12;13;14;15;16;19;2;3;1;4/CRV:;;2*1.1;;;;;;;;;;;;;;;/rA:23nWWWWO1O1OOO3OO1O1O1OO1O1OO3O1HHHH/rB:;;;s3;s4;s1s3;s2s4;s1s3;s1;s2;s1;s2;s2s3;s1;s3;s4;s2s4;s4;s10;s17;s9;s18;/rC:-3.4783,3.3235,6.9407;1.5524,2.3824,3.2689;-1.9187,1.9046,4.3607;4.1887,1.5094,5.1082;-2.6249,2.2577,2.8065;3.6484,.2305,6.1751;-3.4172,1.8754,5.594;3.4349,1.8744,3.3277;-1.9868,3.7733,5.4936;-4.8415,2.3362,7.8861;1.0475,1.1976,2.088;-2.2931,3.5927,8.202;1.6194,3.9211,2.4474;-.0941,2.5225,4.2767;-4.3853,4.7821,6.6324;-1.6125,.1808,4.3748;5.7502,.7239,4.2969;2.2545,2.4219,5.301;4.9696,2.7799,6.0152;-4.5516,1.5157,8.3335;5.635,-.1641,3.9021;-1.1275,4.1196,5.8053;1.6327,2.1204,5.9925;/R:/0/N:10,12,15,17,6,19,5,16,11,13,9,7,18,8,14,1,4,3,2/E:(1,4)(2,3,5,6)(7,8,9,10)(11,13)(12,14)(16,17)(18,19)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,11.3,13.3 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 Feb15-2024 11:30:20 1 1 Tungsten TZP 4d t21.O ADF 2019 Feb15-2024 11:30:18 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb15-2024 11:30:18 1 1 Hydrogen TZP 1 1 -6.67743211 0.00019240 0.00100000 T 0.00007362 0.00066667 T 0.00019240 0.00007362 0.00079368 0.01000000 T 0.00031648 0.00666667 T Cartesian 975.3510000000006 AuxInfo=1/1/N:10;17;9;18;5;6;7;8;11;12;13;14;15;16;19;2;3;1;4/CRV:;;2*1.1;;;;;;;;;;;;;;;/rA:23nWWWWO1O1OOO3OO1O1O1OO1O1OO3O1HHHH/rB:;;;s3;s4;s1s3;s2s4;s1s3;s1;s2;s1;s2;s2s3;s1;s3;s4;s2s4;s4;s10;s17;s9;s18;/rC:-3.4787,3.3236,6.9406;1.5526,2.3825,3.2691;-1.9187,1.9045,4.3609;4.189,1.5091,5.108;-2.6247,2.2573,2.8065;3.6487,.2304,6.1752;-3.4174,1.8752,5.594;3.4349,1.8741,3.3276;-1.9873,3.7734,5.4934;-4.8419,2.3364,7.8862;1.0475,1.1981,2.0877;-2.2935,3.593,8.2019;1.6197,3.9216,2.4481;-.094,2.5223,4.2771;-4.3858,4.7821,6.6321;-1.6122,.1807,4.3752;5.7504,.7237,4.2966;2.2549,2.4216,5.3012;4.9701,2.78,6.0144;-4.5519,1.5158,8.3337;5.6351,-.1643,3.9016;-1.1282,4.1199,5.8053;1.6334,2.1201,5.9928;/R:/0/N:10,12,15,17,6,19,5,16,11,13,9,7,18,8,14,1,4,3,2/E:(1,4)(2,3,5,6)(7,8,9,10)(11,13)(12,14)(16,17)(18,19)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,11.3,13.3 2 2 CONVERGED -6.67743315 0.00015393 0.00100000 T 0.00004383 0.00066667 T 0.00015393 0.00004383 0.00179534 0.01000000 T 0.00058751 0.00666667 T NOSYM 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3661.284 W W W W O O O O O O O O O O O O O O O H H H H 0.015 0.023 -0.015 0.002 0.057 0.002 0.027 -0.033 0.011 -0.034 -0.045 0.003 -0.115 -0.048 0.071 -0.067 -0.119 -0.102 0.190 -0.174 0.185 0.007 0.070 0.011 -0.146 0.087 -0.130 0.240 -0.125 0.163 0.007 0.066 -0.008 0.009 0.403 -0.090 0.025 0.062 0.015 -0.025 0.094 -0.032 -0.280 -0.188 -0.143 0.141 -0.014 -0.071 -0.005 0.019 -0.000 -0.045 -0.055 0.009 -0.070 -0.102 0.114 0.396 -0.089 0.130 0.019 0.037 -0.048 -0.180 0.218 -0.181 -0.063 -0.067 -0.012 -0.005 0.027 -0.001 0.014 0.008 -0.009 -0.018 -0.025 0.022 0.008 -0.004 -0.011 -0.023 -0.135 -0.001 0.029 -0.248 -0.293 -0.059 0.047 -0.013 0.079 0.211 0.014 0.040 -0.039 0.007 -0.095 0.127 -0.030 0.128 -0.059 0.011 0.006 -0.076 0.010 -0.065 -0.001 -0.036 -0.027 -0.018 -0.079 0.110 0.099 -0.003 -0.001 -0.021 0.149 0.160 0.306 -0.015 -0.084 -0.177 0.007 -0.194 -0.090 0.285 -0.159 0.125 0.008 0.301 0.358 -0.173 0.051 -0.053 -0.009 -0.105 -0.260 -0.048 0.060 0.017 0.002 -0.031 -0.085 0.083 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1.633385 2.120095 5.992791 1 3 -3 -3.478707 3.323622 6.940593 Rho 0.4361416E+07 3,-3 2 3 -3 1.552554 2.382548 3.269058 Rho 0.4361416E+07 3,-3 3 3 -3 -1.918705 1.904538 4.360923 Rho 0.4361416E+07 3,-3 4 3 -3 4.188977 1.509088 5.108003 Rho 0.4361416E+07 3,-3 5 3 -3 -2.624655 2.257328 2.806502 Rho 0.3193014E+03 3,-3 6 3 -3 3.648658 0.230352 6.175159 Rho 0.3192909E+03 3,-3 7 3 -3 -3.417372 1.875226 5.594034 Rho 0.3189499E+03 3,-3 8 3 -3 3.434944 1.874091 3.327634 Rho 0.3189462E+03 3,-3 9 3 -3 -1.987326 3.773441 5.493412 Rho 0.3186217E+03 3,-3 10 3 -3 -4.841878 2.336359 7.886212 Rho 0.3186918E+03 3,-3 11 3 -3 1.047548 1.198094 2.087724 Rho 0.3192971E+03 3,-3 12 3 -3 -2.293463 3.593008 8.201881 Rho 0.3192882E+03 3,-3 13 3 -3 1.619661 3.921635 2.448144 Rho 0.3192984E+03 3,-3 14 3 -3 -0.094013 2.522343 4.277053 Rho 0.3187829E+03 3,-3 15 3 -3 -4.385766 4.782066 6.632104 Rho 0.3193098E+03 3,-3 16 3 -3 -1.612188 0.180750 4.375193 Rho 0.3192816E+03 3,-3 17 3 -3 5.750416 0.723683 4.296587 Rho 0.3186914E+03 3,-3 18 3 -3 2.254933 2.421560 5.301215 Rho 0.3186120E+03 3,-3 19 3 -3 4.970082 2.780011 6.014437 Rho 0.3193093E+03 3,-3 20 3 -3 -4.551949 1.515840 8.333660 Rho 0.4630387E+00 3,-3 21 3 -3 5.635098 -0.164266 3.901639 Rho 0.4623831E+00 3,-3 22 3 -3 -1.128222 4.119884 5.805311 Rho 0.4697073E+00 3,-3 23 3 -3 1.633385 2.120095 5.992791 Rho 0.4693204E+00 3,-3 24 3 -1 -2.707795 1.905229 5.025320 Rho 0.1459585E+00 |GRAD(Rho)| 0.2562790E-15 GRAD(Rho)x 0.9099167E-16 GRAD(Rho)y 0.3885381E-16 GRAD(Rho)z -0.2364103E-15 Laplacian 0.5375535E+00 (-1/4)Del**2(Rho)) -0.1343884E+00 Diamond 0.1075397E+01 Metallicity 0.5186894E+01 Ellipticity 0.7034824E-01 Gb(Abramov) 0.2057686E+00 Vb(Abramov) -0.2771489E+00 Hb(Abramov) -0.7138024E-01 Ex_ueg -0.5675765E-01 Ec_ueg -0.8185306E-02 Delta_ex -0.5756163E-01 Delta_ec 0.1412252E-01 Delta_et -0.1881405E+00 Pxc 0.6934090E+01 Qxc -0.4075875E+01 3,-1 25 3 -1 -1.927925 2.874396 4.958899 Rho 0.7999637E-01 |GRAD(Rho)| 0.2022067E-15 GRAD(Rho)x 0.1533531E-15 GRAD(Rho)y -0.1299349E-15 GRAD(Rho)z -0.2207537E-16 Laplacian 0.3089762E+00 (-1/4)Del**2(Rho)) -0.7724405E-01 Diamond 0.2908446E+00 Metallicity 0.3312368E+01 Ellipticity 0.9663360E-01 Gb(Abramov) 0.9413949E-01 Vb(Abramov) -0.1110349E+00 Hb(Abramov) -0.1689544E-01 Ex_ueg -0.2545729E-01 Ec_ueg -0.4130193E-02 Delta_ex -0.2854907E-01 Delta_ec 0.8930699E-02 Delta_et -0.1057370E+00 Pxc 0.6163704E+01 Qxc -0.3196735E+01 3,-1 26 3 -1 -2.301505 2.094110 3.517944 Rho 0.2404931E+00 |GRAD(Rho)| 0.8114914E-14 GRAD(Rho)x 0.2263543E-14 GRAD(Rho)y 0.3486144E-14 GRAD(Rho)z 0.6969577E-14 Laplacian 0.8543433E+00 (-1/4)Del**2(Rho)) -0.2135858E+00 Diamond 0.3050124E+01 Metallicity 0.7501564E+01 Ellipticity 0.9931395E-02 Gb(Abramov) 0.4094285E+00 Vb(Abramov) -0.6052712E+00 Hb(Abramov) -0.1958427E+00 Ex_ueg -0.1104558E+00 Ec_ueg -0.1447321E-01 Delta_ex -0.1033893E+00 Delta_ec 0.1906148E-01 Delta_et -0.2649377E+00 Pxc 0.7631744E+01 Qxc -0.5423990E+01 3,-1 27 3 -1 2.550763 2.111402 3.321627 Rho 0.1421310E+00 |GRAD(Rho)| 0.4363960E-12 GRAD(Rho)x 0.4097051E-13 GRAD(Rho)y -0.6855005E-13 GRAD(Rho)z -0.4290265E-12 Laplacian 0.5290311E+00 (-1/4)Del**2(Rho)) -0.1322578E+00 Diamond 0.1023643E+01 Metallicity 0.5042121E+01 Ellipticity 0.7275673E-01 Gb(Abramov) 0.1993151E+00 Vb(Abramov) -0.2663725E+00 Hb(Abramov) -0.6705736E-01 Ex_ueg -0.5478186E-01 Ec_ueg -0.7941703E-02 Delta_ex -0.5626877E-01 Delta_ec 0.1396062E-01 Delta_et -0.1851739E+00 Pxc 0.6897999E+01 Qxc -0.4030536E+01 3,-1 28 3 -1 -2.686681 3.559848 6.202144 Rho 0.9186278E-01 |GRAD(Rho)| 0.1323271E-15 GRAD(Rho)x 0.4011548E-17 GRAD(Rho)y 0.1708635E-16 GRAD(Rho)z 0.1311580E-15 Laplacian 0.3536055E+00 (-1/4)Del**2(Rho)) -0.8840138E-01 Diamond 0.4032046E+00 Metallicity 0.3644686E+01 Ellipticity 0.7769948E-01 Gb(Abramov) 0.1126335E+00 Vb(Abramov) -0.1368655E+00 Hb(Abramov) -0.2423208E-01 Ex_ueg -0.3061290E-01 Ec_ueg -0.4834823E-02 Delta_ex -0.3390899E-01 Delta_ec 0.1025793E-01 Delta_et -0.1254660E+00 Pxc 0.6331752E+01 Qxc -0.3305637E+01 3,-1 29 3 -1 -2.834832 3.469696 7.621377 Rho 0.2356211E+00 |GRAD(Rho)| 0.8587858E-15 GRAD(Rho)x -0.4221341E-15 GRAD(Rho)y -0.1749631E-15 GRAD(Rho)z -0.7271202E-15 Laplacian 0.8584687E+00 (-1/4)Del**2(Rho)) -0.2146172E+00 Diamond 0.2980041E+01 Metallicity 0.7215157E+01 Ellipticity 0.2795904E-01 Gb(Abramov) 0.4011609E+00 Vb(Abramov) -0.5877046E+00 Hb(Abramov) -0.1865437E+00 Ex_ueg -0.1074824E+00 Ec_ueg -0.1413694E-01 Delta_ex -0.1032803E+00 Delta_ec 0.1916924E-01 Delta_et -0.2657871E+00 Pxc 0.7602947E+01 Qxc -0.5387813E+01 3,-1 30 3 -1 1.279727 1.739620 2.631072 Rho 0.2377112E+00 |GRAD(Rho)| 0.7473019E-14 GRAD(Rho)x 0.7033843E-14 GRAD(Rho)y 0.8273547E-15 GRAD(Rho)z 0.2384648E-14 Laplacian 0.8747347E+00 (-1/4)Del**2(Rho)) -0.2186837E+00 Diamond 0.3064676E+01 Metallicity 0.7185985E+01 Ellipticity 0.2906263E-01 Gb(Abramov) 0.4076987E+00 Vb(Abramov) -0.5967138E+00 Hb(Abramov) -0.1890150E+00 Ex_ueg -0.1087555E+00 Ec_ueg -0.1428104E-01 Delta_ex -0.1054565E+00 Delta_ec 0.1944070E-01 Delta_et -0.2694679E+00 Pxc 0.7615378E+01 Qxc -0.5424523E+01 3,-1 31 3 -1 0.674036 2.443912 3.801912 Rho 0.1409930E+00 |GRAD(Rho)| 0.1652905E-15 GRAD(Rho)x -0.1025655E-15 GRAD(Rho)y -0.3552626E-16 GRAD(Rho)z 0.1246561E-15 Laplacian 0.5803971E+00 (-1/4)Del**2(Rho)) -0.1450993E+00 Diamond 0.1103397E+01 Metallicity 0.4534718E+01 Ellipticity 0.3597166E-01 Gb(Abramov) 0.2063969E+00 Vb(Abramov) -0.2676946E+00 Hb(Abramov) -0.6129764E-01 Ex_ueg -0.5419780E-01 Ec_ueg -0.7869451E-02 Delta_ex -0.6151623E-01 Delta_ec 0.1517506E-01 Delta_et -0.2006816E+00 Pxc 0.6887113E+01 Qxc -0.4053770E+01 3,-1 32 3 -1 1.588931 3.216247 2.823197 Rho 0.2391773E+00 |GRAD(Rho)| 0.3691685E-15 GRAD(Rho)x 0.3441664E-16 GRAD(Rho)y 0.3422826E-15 GRAD(Rho)z -0.1339532E-15 Laplacian 0.8502176E+00 (-1/4)Del**2(Rho)) -0.2125544E+00 Diamond 0.3010972E+01 Metallicity 0.7469354E+01 Ellipticity 0.1742220E-01 Gb(Abramov) 0.4063103E+00 Vb(Abramov) -0.6000662E+00 Hb(Abramov) -0.1937559E+00 Ex_ueg -0.1096508E+00 Ec_ueg -0.1438226E-01 Delta_ex -0.1027192E+00 Delta_ec 0.1895768E-01 Delta_et -0.2632541E+00 Pxc 0.7624028E+01 Qxc -0.5418341E+01 3,-1 33 3 -1 -3.433998 2.564429 6.219638 Rho 0.1326780E+00 |GRAD(Rho)| 0.3978049E-15 GRAD(Rho)x -0.8387574E-16 GRAD(Rho)y 0.3710140E-15 GRAD(Rho)z 0.1164569E-15 Laplacian 0.5012062E+00 (-1/4)Del**2(Rho)) -0.1253015E+00 Diamond 0.8763670E+00 Metallicity 0.4745278E+01 Ellipticity 0.8789166E-01 Gb(Abramov) 0.1826328E+00 Vb(Abramov) -0.2399641E+00 Hb(Abramov) -0.5733126E-01 Ex_ueg -0.4997855E-01 Ec_ueg -0.7344058E-02 Delta_ex -0.5223703E-01 Delta_ec 0.1310106E-01 Delta_et -0.1712297E+00 Pxc 0.6805304E+01 Qxc -0.3987238E+01 3,-1 34 3 +1 2.823052 2.086164 4.346049 Rho 0.4220077E-01 |GRAD(Rho)| 0.3471105E-16 GRAD(Rho)x 0.9467867E-17 GRAD(Rho)y -0.1077401E-16 GRAD(Rho)z -0.3160914E-16 Laplacian 0.1891634E+00 (-1/4)Del**2(Rho)) -0.4729085E-01 Diamond 0.5093579E-01 Metallicity 0.1863416E+01 Ellipticity -0.7025596E+01 Gb(Abramov) 0.4621433E-01 Vb(Abramov) -0.4513780E-01 Hb(Abramov) 0.1076526E-02 Ex_ueg -0.1085123E-01 Ec_ueg -0.1988528E-02 Delta_ex -0.1356127E-01 Delta_ec 0.3210890E-02 Delta_et -0.3200382E-01 Pxc 0.5456914E+01 Qxc -0.4223524E+01 3,+1 35 3 -1 4.998247 1.069512 4.665570 Rho 0.1487989E+00 |GRAD(Rho)| 0.6403915E-13 GRAD(Rho)x 0.3656859E-13 GRAD(Rho)y 0.2877265E-13 GRAD(Rho)z -0.4399870E-13 Laplacian 0.5819418E+00 (-1/4)Del**2(Rho)) -0.1454854E+00 Diamond 0.1194894E+01 Metallicity 0.4947661E+01 Ellipticity 0.1022549E+00 Gb(Abramov) 0.2169591E+00 Vb(Abramov) -0.2884327E+00 Hb(Abramov) -0.7147362E-01 Ex_ueg -0.5823509E-01 Ec_ueg -0.8366672E-02 Delta_ex -0.6264281E-01 Delta_ec 0.1527865E-01 Delta_et -0.2042639E+00 Pxc 0.6960365E+01 Qxc -0.4100023E+01 3,-1 36 3 -1 4.610323 2.197887 5.599293 Rho 0.2389333E+00 |GRAD(Rho)| 0.1247669E-11 GRAD(Rho)x -0.5274733E-12 GRAD(Rho)y -0.9128790E-12 GRAD(Rho)z -0.6671592E-12 Laplacian 0.8690997E+00 (-1/4)Del**2(Rho)) -0.2172749E+00 Diamond 0.3058301E+01 Metallicity 0.7294655E+01 Ellipticity 0.3262334E-01 Gb(Abramov) 0.4090075E+00 Vb(Abramov) -0.6007402E+00 Hb(Abramov) -0.1917326E+00 Ex_ueg -0.1095017E+00 Ec_ueg -0.1436541E-01 Delta_ex -0.1048881E+00 Delta_ec 0.1923385E-01 Delta_et -0.2664223E+00 Pxc 0.7622593E+01 Qxc -0.5453307E+01 3,-1 37 3 -1 -4.180221 2.775383 7.445582 Rho 0.1476273E+00 |GRAD(Rho)| 0.6805122E-15 GRAD(Rho)x -0.5129903E-15 GRAD(Rho)y -0.3279712E-15 GRAD(Rho)z 0.3039290E-15 Laplacian 0.5760107E+00 (-1/4)Del**2(Rho)) -0.1440027E+00 Diamond 0.1172524E+01 Metallicity 0.4933182E+01 Ellipticity 0.1013851E+00 Gb(Abramov) 0.2144003E+00 Vb(Abramov) -0.2847980E+00 Hb(Abramov) -0.7039766E-01 Ex_ueg -0.5762452E-01 Ec_ueg -0.8291801E-02 Delta_ex -0.6189500E-01 Delta_ec 0.1517000E-01 Delta_et -0.2026119E+00 Pxc 0.6949578E+01 Qxc -0.4080092E+01 3,-1 38 3 -1 -3.968746 4.113868 6.772723 Rho 0.2392296E+00 |GRAD(Rho)| 0.1145374E-14 GRAD(Rho)x -0.4528170E-15 GRAD(Rho)y 0.1051676E-14 GRAD(Rho)z 0.2854162E-16 Laplacian 0.8704470E+00 (-1/4)Del**2(Rho)) -0.2176118E+00 Diamond 0.3068770E+01 Metallicity 0.7298421E+01 Ellipticity 0.3266334E-01 Gb(Abramov) 0.4097782E+00 Vb(Abramov) -0.6019447E+00 Hb(Abramov) -0.1921664E+00 Ex_ueg -0.1096827E+00 Ec_ueg -0.1438587E-01 Delta_ex -0.1050909E+00 Delta_ec 0.1926764E-01 Delta_et -0.2669506E+00 Pxc 0.7624336E+01 Qxc -0.5454267E+01 3,-1 39 3 -1 -1.752471 0.972530 4.371641 Rho 0.2353091E+00 |GRAD(Rho)| 0.3160276E-15 GRAD(Rho)x 0.3290554E-16 GRAD(Rho)y 0.1092876E-15 GRAD(Rho)z 0.2946980E-15 Laplacian 0.8807445E+00 (-1/4)Del**2(Rho)) -0.2201861E+00 Diamond 0.3030515E+01 Metallicity 0.7017155E+01 Ellipticity 0.2874551E-01 Gb(Abramov) 0.4043041E+00 Vb(Abramov) -0.5884221E+00 Hb(Abramov) -0.1841180E+00 Ex_ueg -0.1072927E+00 Ec_ueg -0.1411545E-01 Delta_ex -0.1058035E+00 Delta_ec 0.1945981E-01 Delta_et -0.2688825E+00 Pxc 0.7601081E+01 Qxc -0.5437027E+01 3,-1 40 3 -1 3.893627 0.818020 5.685909 Rho 0.2360090E+00 |GRAD(Rho)| 0.5650715E-15 GRAD(Rho)x -0.1001803E-15 GRAD(Rho)y -0.4779705E-15 GRAD(Rho)z 0.2842778E-15 Laplacian 0.8593194E+00 (-1/4)Del**2(Rho)) -0.2148298E+00 Diamond 0.2989253E+01 Metallicity 0.7227800E+01 Ellipticity 0.2746404E-01 Gb(Abramov) 0.4020111E+00 Vb(Abramov) -0.5891923E+00 Hb(Abramov) -0.1871813E+00 Ex_ueg -0.1077184E+00 Ec_ueg -0.1416366E-01 Delta_ex -0.1034288E+00 Delta_ec 0.1918237E-01 Delta_et -0.2660018E+00 Pxc 0.7605263E+01 Qxc -0.5391866E+01 3,-1 41 3 -1 3.775816 1.707591 4.171135 Rho 0.1362230E+00 |GRAD(Rho)| 0.1562215E-13 GRAD(Rho)x -0.1383544E-13 GRAD(Rho)y 0.6682070E-14 GRAD(Rho)z -0.2825241E-14 Laplacian 0.5154535E+00 (-1/4)Del**2(Rho)) -0.1288634E+00 Diamond 0.9296898E+00 Metallicity 0.4821415E+01 Ellipticity 0.8788762E-01 Gb(Abramov) 0.1894595E+00 Vb(Abramov) -0.2500557E+00 Hb(Abramov) -0.6059618E-01 Ex_ueg -0.5176693E-01 Ec_ueg -0.7567510E-02 Delta_ex -0.5405935E-01 Delta_ec 0.1337603E-01 Delta_et -0.1755249E+00 Pxc 0.6840682E+01 Qxc -0.4041510E+01 3,-1 42 3 -1 3.176092 1.967577 5.222578 Rho 0.8672668E-01 |GRAD(Rho)| 0.4556966E-13 GRAD(Rho)x -0.3931686E-13 GRAD(Rho)y -0.1609945E-13 GRAD(Rho)z -0.1647987E-13 Laplacian 0.3384255E+00 (-1/4)Del**2(Rho)) -0.8460638E-01 Diamond 0.3584362E+00 Metallicity 0.3459962E+01 Ellipticity 0.7275756E-01 Gb(Abramov) 0.1051934E+00 Vb(Abramov) -0.1257804E+00 Hb(Abramov) -0.2058701E-01 Ex_ueg -0.2835233E-01 Ec_ueg -0.4528282E-02 Delta_ex -0.3199868E-01 Delta_ec 0.9881174E-02 Delta_et -0.1193210E+00 Pxc 0.6261166E+01 Qxc -0.3238348E+01 3,-1 43 3 +1 -2.615044 2.785394 5.537383 Rho 0.4151210E-01 |GRAD(Rho)| 0.4005450E-16 GRAD(Rho)x 0.3674555E-17 GRAD(Rho)y 0.3695749E-16 GRAD(Rho)z -0.1500013E-16 Laplacian 0.1828156E+00 (-1/4)Del**2(Rho)) -0.4570391E-01 Diamond 0.4729736E-01 Metallicity 0.1875963E+01 Ellipticity -0.6004547E+01 Gb(Abramov) 0.4475908E-01 Vb(Abramov) -0.4381425E-01 Hb(Abramov) 0.9448256E-03 Ex_ueg -0.1061577E-01 Ec_ueg -0.1951367E-02 Delta_ex -0.1300150E-01 Delta_ec 0.3021909E-02 Delta_et -0.2999262E-01 Pxc 0.5440170E+01 Qxc -0.4302414E+01 3,+1 44 3 -1 -0.946716 2.227996 4.308246 Rho 0.1438050E+00 |GRAD(Rho)| 0.3212340E-15 GRAD(Rho)x -0.2749808E-15 GRAD(Rho)y 0.3355606E-16 GRAD(Rho)z 0.1626371E-15 Laplacian 0.5894127E+00 (-1/4)Del**2(Rho)) -0.1473532E+00 Diamond 0.1146322E+01 Metallicity 0.4614774E+01 Ellipticity 0.3632167E-01 Gb(Abramov) 0.2115691E+00 Vb(Abramov) -0.2757850E+00 Hb(Abramov) -0.6421589E-01 Ex_ueg -0.5564385E-01 Ec_ueg -0.8048134E-02 Delta_ex -0.6276099E-01 Delta_ec 0.1531601E-01 Delta_et -0.2031068E+00 Pxc 0.6913882E+01 Qxc -0.4097738E+01 3,-1 45 3 -1 1.896777 2.388230 4.337117 Rho 0.8706837E-01 |GRAD(Rho)| 0.9927015E-16 GRAD(Rho)x -0.2144687E-16 GRAD(Rho)y -0.9666234E-18 GRAD(Rho)z -0.9692090E-16 Laplacian 0.3344871E+00 (-1/4)Del**2(Rho)) -0.8362177E-01 Diamond 0.3504200E+00 Metallicity 0.3523719E+01 Ellipticity 0.1122834E+00 Gb(Abramov) 0.1048578E+00 Vb(Abramov) -0.1260938E+00 Hb(Abramov) -0.2123601E-01 Ex_ueg -0.2850136E-01 Ec_ueg -0.4548603E-02 Delta_ex -0.3154075E-01 Delta_ec 0.9554851E-02 Delta_et -0.1152873E+00 Pxc 0.6265959E+01 Qxc -0.3301020E+01 3,-1 46 3 -1 -4.614328 1.702190 8.231220 Rho 0.3345554E+00 |GRAD(Rho)| 0.1482991E-13 GRAD(Rho)x -0.6738056E-14 GRAD(Rho)y 0.9178954E-14 GRAD(Rho)z -0.9501142E-14 Laplacian -0.1731275E+01 (-1/4)Del**2(Rho)) 0.4328188E+00 Diamond 0.6322044E+01 Metallicity -0.6417419E+01 Ellipticity 0.8071937E-03 Gb(Abramov) 0.1743841E+00 Vb(Abramov) -0.7815869E+00 Hb(Abramov) -0.6072029E+00 Ex_ueg -0.1715309E+00 Ec_ueg -0.2122133E-01 Delta_ex 0.1756442E+00 Delta_ec 0.6003988E-01 Delta_et -0.1452812E+01 Pxc 0.8082949E+01 Qxc 0.2925458E+01 3,-1 47 3 -1 -1.322391 4.040258 5.736398 Rho 0.3370620E+00 |GRAD(Rho)| 0.1214877E-14 GRAD(Rho)x 0.5008167E-15 GRAD(Rho)y 0.1264078E-15 GRAD(Rho)z -0.1099605E-14 Laplacian -0.1748123E+01 (-1/4)Del**2(Rho)) 0.4370308E+00 Diamond 0.6583089E+01 Metallicity -0.6435132E+01 Ellipticity 0.9754119E-02 Gb(Abramov) 0.1773713E+00 Vb(Abramov) -0.7917733E+00 Hb(Abramov) -0.6144021E+00 Ex_ueg -0.1732466E+00 Ec_ueg -0.2140789E-01 Delta_ex 0.1773905E+00 Delta_ec 0.6148533E-01 Delta_et -0.1489054E+01 Pxc 0.8092652E+01 Qxc 0.2885086E+01 3,-1 48 3 -1 1.773874 2.186616 5.835983 Rho 0.3367672E+00 |GRAD(Rho)| 0.8021855E-15 GRAD(Rho)x -0.4762832E-15 GRAD(Rho)y -0.6218331E-15 GRAD(Rho)z -0.1731454E-15 Laplacian -0.1749226E+01 (-1/4)Del**2(Rho)) 0.4373064E+00 Diamond 0.6587514E+01 Metallicity -0.6421704E+01 Ellipticity 0.1061216E-01 Gb(Abramov) 0.1765045E+00 Vb(Abramov) -0.7903154E+00 Hb(Abramov) -0.6138109E+00 Ex_ueg -0.1730446E+00 Ec_ueg -0.2138593E-01 Delta_ex 0.1774171E+00 Delta_ec 0.6156736E-01 Delta_et -0.1490346E+01 Pxc 0.8091516E+01 Qxc 0.2881675E+01 3,-1 49 3 -1 5.657751 0.036595 3.991894 Rho 0.3343452E+00 |GRAD(Rho)| 0.9821107E-15 GRAD(Rho)x 0.6324638E-15 GRAD(Rho)y -0.5758748E-15 GRAD(Rho)z 0.4825962E-15 Laplacian -0.1734424E+01 (-1/4)Del**2(Rho)) 0.4336061E+00 Diamond 0.6325157E+01 Metallicity -0.6399060E+01 Ellipticity 0.2352957E-03 Gb(Abramov) 0.1733745E+00 Vb(Abramov) -0.7803552E+00 Hb(Abramov) -0.6069807E+00 Ex_ueg -0.1713872E+00 Ec_ueg -0.2120570E-01 Delta_ex 0.1759328E+00 Delta_ec 0.6012683E-01 Delta_et -0.1454626E+01 Pxc 0.8082131E+01 Qxc 0.2926028E+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 33 28 37 29 38 27 30 32 31 45 26 24 25 44 39 40 41 35 42 36 47 46 49 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 10 17 18 7 9 10 12 15 8 11 13 14 18 5 7 9 14 16 6 8 17 18 19 22 20 21 23 1.978594 2.126238 1.930575 1.751633 1.744988 1.950731 1.747431 1.745622 1.935660 2.150469 1.743288 1.940986 2.186330 1.928269 1.750885 1.750981 1.967614 1.927005 2.147199 1.745563 0.977427 0.978530 0.978641 0.977486 1.979026 2.127042 1.932060 1.751666 1.745020 1.951344 1.747439 1.745660 1.935972 2.151604 1.743344 1.941534 2.187603 1.928473 1.750905 1.751018 1.967997 1.928434 2.148118 1.745602 0.977506 0.978706 0.978821 0.977550 23 25 23 21 21 23 20 21 23 25 21 23 25 23 21 21 23 23 25 21 16 18 17 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 W W W W O O O O O O O O O O O O O O O H H H H 2.3838 2.3838 2.3955 2.3878 -0.8128 -0.8153 -1.0068 -1.0036 -0.9040 -0.7835 -0.8058 -0.8166 -0.8116 -1.0215 -0.8033 -0.8133 -0.7813 -0.9005 -0.8045 0.3126 0.3128 0.3540 0.3541 2.1215 2.1158 2.1146 2.1187 1.9638 1.9606 1.9380 1.9375 1.8656 1.8770 1.9639 1.9602 1.9631 1.9275 1.9638 1.9616 1.8771 1.8637 1.9638 0.5866 0.5864 0.5541 0.5552 6.1304 6.1252 6.1222 6.1306 4.8136 4.8204 5.0351 5.0327 5.0036 4.8750 4.8071 4.8221 4.8135 5.0631 4.8046 4.8177 4.8726 5.0016 4.8059 0.1008 0.1008 0.0919 0.0908 3.3373 3.3484 3.3408 3.3358 0.0354 0.0344 0.0336 0.0335 0.0348 0.0316 0.0348 0.0343 0.0351 0.0309 0.0348 0.0340 0.0316 0.0352 0.0348 0.0000 0.0000 0.0000 0.0000 14.0270 14.0267 14.0269 14.0271 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 W W W W O O O O O O O O O O O O O O O H H H H 2.445097 2.434968 2.436445 2.444508 -0.849369 -0.856308 -0.976089 -0.975296 -0.649384 -0.585314 -0.855651 -0.857090 -0.851076 -0.963916 -0.841200 -0.861840 -0.582711 -0.647488 -0.841987 0.112031 0.113826 0.102599 0.105241 1.939916 1.909072 1.917910 1.938346 -0.736336 -0.747210 -0.782945 -0.785299 -0.831274 -0.782355 -0.748035 -0.747879 -0.736488 -0.657115 -0.707014 -0.753799 -0.777662 -0.815612 -0.707681 0.404872 0.406471 0.399062 0.401052 1.584724 2.116768 2.086987 2.277516 -0.760209 -0.831851 -0.770940 -0.930739 -0.826749 -0.718307 -0.779369 -0.657970 -0.760094 -0.789594 -0.605203 -0.781174 -0.796458 -0.916008 -0.783346 0.420072 0.386196 0.415573 0.420175 1.05911071 -25.33821485 -43.11995534 50.02476782 31.43180459 17.45919730 10.84191334 67.63871718 -140.73264085 -99.07052177 -136.6877 163.4716 -47.6035 -154.0280 -6.8547 -181.7022 Feb15-2024 11:30:17 Nodes: 1 Procs: 1 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 0 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 Feb15-2024 11:30:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb15-2024 11:30:19 Nodes: 1 Procs: 1 Feb15-2024 11:30:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb15-2024 11:30:22 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -6.67743211 -6.67743315 GEOMETRY CONVERGED