ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 2.77 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:17 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.60 0.05 2.00 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:29 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.08 3.23 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:43 Arsenic (TZP, 3p frozen) c5-40 c5-40 c5-40 c5-40 c5-40 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.42 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:09 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1210.2101999999993 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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 2019.304 Jun10-2024 15:28:51 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun10-2024 15:28:34 1 1 Tungsten TZP 4d t21.Mo ADF 2019.304 Jun10-2024 15:28:21 1 1 Molybdenum TZP 3d t21.As ADF 2019.304 Jun10-2024 15:28:11 1 1 Arsenic TZP 3p 1 1 -6.77948405 0.47156426 0.00100000 F 0.17679558 0.00066667 F 0.47156426 0.17679558 0.16336748 0.01000000 F 0.05400868 0.00666667 F Cartesian 1210.2101999999993 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339.175912 110.399945 254.124276 223.665242 348.258624 562.294106 3717.620984 1239.916908 2359.175818 137.068121 972.842400 74.555155 64.027549 1081.129720 216.747065 188.407169 240.083253 942.766803 888.921339 1180.526650 23.514555 1055.428932 2428.370690 357.357484 2853.703784 2328.121156 87.273127 1310.636796 773.603413 277.530563 2540.163384 6440.229199 13732.981746 19561.860604 1653.129895 890.710416 2678.950851 1913.199691 1865.940741 650.717724 140.781918 5556.191654 836.535864 863.781021 700.257539 196.575776 194.904484 153.455499 -0.358309 0.000000 0.032195 1.274399 1.139568 2.701709 0.586741 0.499999 1.085983 3.360637 4.005812 2.102078 6.112046 7.366080 4.037663 12.550875 3.622611 36.579934 1.343549 35.032345 8.793729 16.561387 5.523401 13.153215 11.639234 19.621998 32.062967 213.741884 75.839279 154.257137 9.325146 70.511521 5.480915 4.740477 81.469192 17.337717 15.122746 19.636724 78.465913 74.521046 102.734090 2.118347 101.241782 244.843989 36.179620 334.805937 274.388632 10.700706 162.031877 99.930095 41.970432 427.071194 1116.354716 2407.822158 3541.840440 307.742924 171.508316 531.247186 420.521858 411.908821 143.797028 31.182180 1231.585456 189.782436 199.973880 164.759701 46.764375 46.440317 36.589976 -46.150 27.456 0.010 -0.010 0.014 0.389 0.00085223 29.874173 1.000000 298.150000 19000.2249 25327.7744 38199.7713 1 NOSYM 298.15 47.156 38.150 117.939 203.245 0.889 0.889 56.336 58.114 2.981 2.981 97.309 103.271 1210.2101999999993 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 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 -7.067 -7.014 -6.989 -6.962 -6.939 -6.913 -6.904 -6.871 -6.744 -6.646 -3.166 -3.062 -2.649 -2.574 -2.467 -2.448 -2.345 -1.836 -1.777 -1.642 A A A A A A A A A A A A A A A A A A A A 0.00000000033029 0.00025691739390 0.00018023143589 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 42 33 -2.651486 2.829152 1.730281 2.163259 1.255054 -0.080545 1.152660 -3.764047 1.571092 -1.500649 -0.917940 1.497928 1.552779 4.008386 0.293479 -3.807688 3.171789 -0.753113 4.284786 -0.618454 0.155865 -0.985417 -2.806383 -0.267645 0.853303 -4.813495 -0.970535 -0.999843 3.216219 -0.784396 -2.975306 0.543096 -0.143450 1.031180 -1.034730 0.544919 -3.732989 -2.158591 -0.453522 -1.737132 -0.922497 -2.046592 2.315243 -2.434658 -0.901510 1.275447 2.776127 -2.225944 0.579937 0.244330 3.112572 2.996147 -0.183216 -2.309879 -0.370400 1.363206 0.605612 0.820889 -3.307777 -0.082137 0.875580 2.632191 -0.532202 -2.236552 -1.270134 -0.407908 2.728141 -0.515303 -0.617774 -2.498708 2.364680 0.062014 0.002020 -0.047205 1.598393 1 3 -3 -2.651486 2.829152 1.730281 Rho 0.3194295E+03 3,-3 2 3 -3 2.163259 1.255054 -0.080545 Rho 0.3188171E+03 3,-3 3 3 -3 1.152660 -3.764047 1.571092 Rho 0.3192984E+03 3,-3 4 3 -3 -1.500649 -0.917940 1.497928 Rho 0.3190612E+03 3,-3 5 3 -3 1.552779 4.008386 0.293479 Rho 0.3193234E+03 3,-3 6 3 -3 -3.807688 3.171789 -0.753113 Rho 0.3194206E+03 3,-3 7 3 -3 4.284786 -0.618454 0.155865 Rho 0.3193251E+03 3,-3 8 3 -3 -0.985417 -2.806383 -0.267645 Rho 0.3188197E+03 3,-3 9 3 -3 0.853303 -4.813495 -0.970535 Rho 0.3192859E+03 3,-3 10 3 -3 -0.999843 3.216219 -0.784396 Rho 0.3189842E+03 3,-3 11 3 -3 -2.975306 0.543096 -0.143450 Rho 0.3188929E+03 3,-3 12 3 -3 1.031180 -1.034730 0.544919 Rho 0.3189523E+03 3,-3 13 3 -3 -3.732989 -2.158591 -0.453522 Rho 0.3193366E+03 3,-3 14 3 -3 -1.737132 -0.922497 -2.046592 Rho 0.3193185E+03 3,-3 15 3 -3 2.315243 -2.434658 -0.901510 Rho 0.3189213E+03 3,-3 16 3 -3 1.275447 2.776127 -2.225944 Rho 0.3193203E+03 3,-3 17 3 -3 0.579937 0.244330 3.112572 Rho 0.3193368E+03 3,-3 18 3 -3 2.996147 -0.183216 -2.309879 Rho 0.3193220E+03 3,-3 19 3 -3 -0.370400 1.363206 0.605612 Rho 0.3189650E+03 3,-3 20 3 -3 0.820889 -3.307777 -0.082137 Rho 0.4361416E+07 3,-3 21 3 -3 0.875580 2.632191 -0.532202 Rho 0.4361415E+07 3,-3 22 3 -3 -2.236552 -1.270134 -0.407908 Rho 0.4361415E+07 3,-3 23 3 -3 2.728141 -0.515303 -0.617774 Rho 0.4361415E+07 3,-3 24 3 -3 -2.498708 2.364680 0.062014 Rho 0.1240650E+06 3,-3 25 3 -3 0.002020 -0.047205 1.598393 Rho 0.4276108E+05 3,-3 26 3 +1 -0.415078 -1.537197 0.435522 Rho 0.1204687E-01 |GRAD(Rho)| 0.1465961E-16 GRAD(Rho)x -0.9795294E-17 GRAD(Rho)y -0.1003414E-16 GRAD(Rho)z -0.4274634E-17 Laplacian 0.5064129E-01 (-1/4)Del**2(Rho)) -0.1266032E-01 Diamond 0.1723393E-02 Metallicity 0.8614535E+00 Ellipticity -0.1272465E+01 Gb(Abramov) 0.1025793E-01 Vb(Abramov) -0.7855534E-02 Hb(Abramov) 0.2402394E-02 Ex_ueg -0.2039626E-02 Ec_ueg -0.4617329E-03 Delta_ex -0.2400762E-02 Delta_ec 0.4947772E-03 Delta_et -0.3838195E-02 Pxc 0.4417328E+01 Qxc -0.4852209E+01 3,+1 27 3 -1 -2.732360 1.397587 -0.047472 Rho 0.1477478E+00 |GRAD(Rho)| 0.1813267E-13 GRAD(Rho)x 0.8704016E-14 GRAD(Rho)y -0.1479622E-13 GRAD(Rho)z 0.5840011E-14 Laplacian 0.5996476E+00 (-1/4)Del**2(Rho)) -0.1499119E+00 Diamond 0.1179341E+01 Metallicity 0.4745176E+01 Ellipticity 0.3524337E-01 Gb(Abramov) 0.2185010E+00 Vb(Abramov) -0.2870901E+00 Hb(Abramov) -0.6858909E-01 Ex_ueg -0.5768726E-01 Ec_ueg -0.8299500E-02 Delta_ex -0.6401578E-01 Delta_ec 0.1501820E-01 Delta_et -0.1989259E+00 Pxc 0.6950691E+01 Qxc -0.4262548E+01 3,-1 28 3 -1 -2.609672 -0.303233 -0.258543 Rho 0.1275048E+00 |GRAD(Rho)| 0.1014991E-14 GRAD(Rho)x 0.7095493E-15 GRAD(Rho)y -0.6290677E-15 GRAD(Rho)z -0.3619677E-15 Laplacian 0.5253338E+00 (-1/4)Del**2(Rho)) -0.1313334E+00 Diamond 0.8847935E+00 Metallicity 0.4236970E+01 Ellipticity 0.1206983E-01 Gb(Abramov) 0.1802983E+00 Vb(Abramov) -0.2292631E+00 Hb(Abramov) -0.4896484E-01 Ex_ueg -0.4739732E-01 Ec_ueg -0.7019458E-02 Delta_ex -0.5434176E-01 Delta_ec 0.1406388E-01 Delta_et -0.1829956E+00 Pxc 0.6752277E+01 Qxc -0.3863924E+01 3,-1 29 3 -1 -3.047983 -1.751863 -0.433879 Rho 0.2422351E+00 |GRAD(Rho)| 0.3402737E-15 GRAD(Rho)x 0.2972882E-15 GRAD(Rho)y 0.1637687E-15 GRAD(Rho)z 0.2420143E-16 Laplacian 0.8594546E+00 (-1/4)Del**2(Rho)) -0.2148637E+00 Diamond 0.3087171E+01 Metallicity 0.7547194E+01 Ellipticity 0.2512001E-01 Gb(Abramov) 0.4135120E+00 Vb(Abramov) -0.6121604E+00 Hb(Abramov) -0.1986484E+00 Ex_ueg -0.1115239E+00 Ec_ueg -0.1459376E-01 Delta_ex -0.1041620E+00 Delta_ec 0.1905981E-01 Delta_et -0.2646547E+00 Pxc 0.7641889E+01 Qxc -0.5465006E+01 3,-1 30 3 -1 -1.964077 -1.080895 -1.294679 Rho 0.2382137E+00 |GRAD(Rho)| 0.1420436E-14 GRAD(Rho)x -0.2780436E-15 GRAD(Rho)y -0.2733274E-15 GRAD(Rho)z 0.1365878E-14 Laplacian 0.8627574E+00 (-1/4)Del**2(Rho)) -0.2156894E+00 Diamond 0.3038326E+01 Metallicity 0.7311429E+01 Ellipticity 0.2950131E-01 Gb(Abramov) 0.4066258E+00 Vb(Abramov) -0.5975623E+00 Hb(Abramov) -0.1909365E+00 Ex_ueg -0.1090621E+00 Ec_ueg -0.1431572E-01 Delta_ex -0.1041125E+00 Delta_ec 0.1923862E-01 Delta_et -0.2670196E+00 Pxc 0.7618349E+01 Qxc -0.5411640E+01 3,-1 31 3 -1 -1.823876 -1.069580 0.581738 Rho 0.1046230E+00 |GRAD(Rho)| 0.1502098E-14 GRAD(Rho)x -0.7055954E-15 GRAD(Rho)y -0.3674446E-15 GRAD(Rho)z -0.1274134E-14 Laplacian 0.4013867E+00 (-1/4)Del**2(Rho)) -0.1003467E+00 Diamond 0.5189574E+00 Metallicity 0.3988066E+01 Ellipticity 0.1430710E-01 Gb(Abramov) 0.1335960E+00 Vb(Abramov) -0.1668453E+00 Hb(Abramov) -0.3324931E-01 Ex_ueg -0.3641007E-01 Ec_ueg -0.5605940E-02 Delta_ex -0.3939895E-01 Delta_ec 0.1084462E-01 Delta_et -0.1355975E+00 Pxc 0.6494908E+01 Qxc -0.3633040E+01 3,-1 32 3 -1 -1.560145 -2.071040 -0.323255 Rho 0.1238166E+00 |GRAD(Rho)| 0.1682801E-13 GRAD(Rho)x -0.1178425E-13 GRAD(Rho)y 0.1170071E-13 GRAD(Rho)z -0.2721547E-14 Laplacian 0.5143748E+00 (-1/4)Del**2(Rho)) -0.1285937E+00 Diamond 0.8369892E+00 Metallicity 0.4120645E+01 Ellipticity 0.1616096E-01 Gb(Abramov) 0.1740440E+00 Vb(Abramov) -0.2194942E+00 Hb(Abramov) -0.4545026E-01 Ex_ueg -0.4557819E-01 Ec_ueg -0.6789132E-02 Delta_ex -0.5284466E-01 Delta_ec 0.1388156E-01 Delta_et -0.1797493E+00 Pxc 0.6713405E+01 Qxc -0.3806825E+01 3,-1 33 3 +1 -1.539609 0.382192 0.464264 Rho 0.1180478E-01 |GRAD(Rho)| 0.1928034E-16 GRAD(Rho)x -0.1567008E-16 GRAD(Rho)y -0.5814963E-17 GRAD(Rho)z -0.9610743E-17 Laplacian 0.4874729E-01 (-1/4)Del**2(Rho)) -0.1218682E-01 Diamond 0.1647464E-02 Metallicity 0.8651525E+00 Ellipticity -0.1296352E+01 Gb(Abramov) 0.9881791E-02 Vb(Abramov) -0.7576761E-02 Hb(Abramov) 0.2305031E-02 Ex_ueg -0.1985161E-02 Ec_ueg -0.4505646E-03 Delta_ex -0.2308300E-02 Delta_ec 0.4943589E-03 Delta_et -0.3799277E-02 Pxc 0.4405941E+01 Qxc -0.4669280E+01 3,+1 34 3 +1 -1.072129 2.182999 0.033977 Rho 0.3311782E-01 |GRAD(Rho)| 0.3533770E-13 GRAD(Rho)x -0.2655860E-13 GRAD(Rho)y -0.2231517E-13 GRAD(Rho)z 0.6739924E-14 Laplacian 0.1383281E+00 (-1/4)Del**2(Rho)) -0.3458203E-01 Diamond 0.2125669E-01 Metallicity 0.1701397E+01 Ellipticity -0.2074827E+01 Gb(Abramov) 0.3286098E-01 Vb(Abramov) -0.3113993E-01 Hb(Abramov) 0.1721049E-02 Ex_ueg -0.7854781E-02 Ec_ueg -0.1505521E-02 Delta_ex -0.8877502E-02 Delta_ec 0.1627921E-02 Delta_et -0.1536615E-01 Pxc 0.5217317E+01 Qxc -0.5453275E+01 3,+1 35 3 -1 -0.138888 -3.023641 -0.180059 Rho 0.1611945E+00 |GRAD(Rho)| 0.3795800E-15 GRAD(Rho)x -0.3692522E-15 GRAD(Rho)y 0.1283424E-16 GRAD(Rho)z -0.8700045E-16 Laplacian 0.6597141E+00 (-1/4)Del**2(Rho)) -0.1649285E+00 Diamond 0.1452451E+01 Metallicity 0.4987021E+01 Ellipticity 0.3672909E-01 Gb(Abramov) 0.2470360E+00 Vb(Abramov) -0.3291435E+00 Hb(Abramov) -0.8210749E-01 Ex_ueg -0.6479161E-01 Ec_ueg -0.9163934E-02 Delta_ex -0.7207100E-01 Delta_ec 0.1635512E-01 Delta_et -0.2195961E+00 Pxc 0.7070284E+01 Qxc -0.4406633E+01 3,-1 36 3 -1 -0.166469 0.631978 1.118788 Rho 0.1591787E+00 |GRAD(Rho)| 0.1175171E-15 GRAD(Rho)x 0.8933826E-16 GRAD(Rho)y -0.2775558E-16 GRAD(Rho)z -0.7112366E-16 Laplacian 0.3870898E+00 (-1/4)Del**2(Rho)) -0.9677245E-01 Diamond 0.8631391E+00 Metallicity 0.8322935E+01 Ellipticity 0.2430447E-01 Gb(Abramov) 0.1987534E+00 Vb(Abramov) -0.3007344E+00 Hb(Abramov) -0.1019810E+00 Ex_ueg -0.6371355E-01 Ec_ueg -0.9033651E-02 Delta_ex -0.4237409E-01 Delta_ec 0.1001641E-01 Delta_et -0.1352576E+00 Pxc 0.7052912E+01 Qxc -0.4230466E+01 3,-1 37 3 +1 1.037451 0.573588 0.519837 Rho 0.1470602E-01 |GRAD(Rho)| 0.8711494E-16 GRAD(Rho)x 0.3579011E-16 GRAD(Rho)y 0.3184600E-16 GRAD(Rho)z -0.7275928E-16 Laplacian 0.6041245E-01 (-1/4)Del**2(Rho)) -0.1510311E-01 Diamond 0.3010461E-02 Metallicity 0.1006882E+01 Ellipticity -0.1471897E+01 Gb(Abramov) 0.1260325E-01 Vb(Abramov) -0.1010339E-01 Hb(Abramov) 0.2499862E-02 Ex_ueg -0.2661002E-02 Ec_ueg -0.5858863E-03 Delta_ex -0.3092557E-02 Delta_ec 0.7093007E-03 Delta_et -0.5637398E-02 Pxc 0.4541841E+01 Qxc -0.4360008E+01 3,+1 38 3 -1 0.501664 -0.514312 1.090098 Rho 0.1561530E+00 |GRAD(Rho)| 0.2136420E-12 GRAD(Rho)x -0.2938622E-14 GRAD(Rho)y -0.7772602E-13 GRAD(Rho)z -0.1989797E-12 Laplacian 0.3741658E+00 (-1/4)Del**2(Rho)) -0.9354145E-01 Diamond 0.8161028E+00 Metallicity 0.8339362E+01 Ellipticity 0.2596677E-01 Gb(Abramov) 0.1923736E+00 Vb(Abramov) -0.2912058E+00 Hb(Abramov) -0.9883218E-01 Ex_ueg -0.6210388E-01 Ec_ueg -0.8838549E-02 Delta_ex -0.4077410E-01 Delta_ec 0.9741548E-02 Delta_et -0.1312266E+00 Pxc 0.7026479E+01 Qxc -0.4185588E+01 3,-1 39 3 -1 -0.720559 -0.466018 1.541257 Rho 0.1689554E+00 |GRAD(Rho)| 0.4549381E-15 GRAD(Rho)x -0.2532696E-15 GRAD(Rho)y -0.3747003E-15 GRAD(Rho)z 0.4922278E-16 Laplacian 0.4255115E+00 (-1/4)Del**2(Rho)) -0.1063779E+00 Diamond 0.1002598E+01 Metallicity 0.8362226E+01 Ellipticity 0.2659752E-01 Gb(Abramov) 0.2191779E+00 Vb(Abramov) -0.3319779E+00 Hb(Abramov) -0.1128000E+00 Ex_ueg -0.6898391E-01 Ec_ueg -0.9667778E-02 Delta_ex -0.4712964E-01 Delta_ec 0.1059475E-01 Delta_et -0.1435349E+00 Pxc 0.7135446E+01 Qxc -0.4448395E+01 3,-1 40 3 -1 0.284354 0.095153 2.337290 Rho 0.2077921E+00 |GRAD(Rho)| 0.3499200E-15 GRAD(Rho)x 0.2151057E-15 GRAD(Rho)y 0.8153200E-16 GRAD(Rho)z 0.2636780E-15 Laplacian 0.5866034E+00 (-1/4)Del**2(Rho)) -0.1466508E+00 Diamond 0.1692188E+01 Metallicity 0.8563483E+01 Ellipticity 0.1174451E-03 Gb(Abramov) 0.3070742E+00 Vb(Abramov) -0.4674976E+00 Hb(Abramov) -0.1604234E+00 Ex_ueg -0.9089860E-01 Ec_ueg -0.1224116E-01 Delta_ex -0.6793993E-01 Delta_ec 0.1290381E-01 Delta_et -0.1751858E+00 Pxc 0.7425652E+01 Qxc -0.5265106E+01 3,-1 41 3 -1 0.911393 -2.126602 0.250848 Rho 0.4965185E-01 |GRAD(Rho)| 0.2429039E-15 GRAD(Rho)x -0.1120556E-16 GRAD(Rho)y -0.2369465E-15 GRAD(Rho)z -0.5227930E-16 Laplacian 0.2015176E+00 (-1/4)Del**2(Rho)) -0.5037940E-01 Diamond 0.1000752E+00 Metallicity 0.2293643E+01 Ellipticity 0.3315408E-01 Gb(Abramov) 0.5284499E-01 Vb(Abramov) -0.5531059E-01 Hb(Abramov) -0.2465595E-02 Ex_ueg -0.1347821E-01 Ec_ueg -0.2395638E-02 Delta_ex -0.1650981E-01 Delta_ec 0.5918227E-02 Delta_et -0.6226861E-01 Pxc 0.5626146E+01 Qxc -0.2789654E+01 3,-1 42 3 -1 0.243262 1.951279 0.072318 Rho 0.9265292E-01 |GRAD(Rho)| 0.3065886E-15 GRAD(Rho)x -0.1883462E-15 GRAD(Rho)y -0.1224844E-15 GRAD(Rho)z 0.2086141E-15 Laplacian 0.3735406E+00 (-1/4)Del**2(Rho)) -0.9338516E-01 Diamond 0.4186228E+00 Metallicity 0.3499778E+01 Ellipticity 0.9995922E-01 Gb(Abramov) 0.1167280E+00 Vb(Abramov) -0.1400708E+00 Hb(Abramov) -0.2334284E-01 Ex_ueg -0.3096449E-01 Ec_ueg -0.4882184E-02 Delta_ex -0.3566863E-01 Delta_ec 0.1041942E-01 Delta_et -0.1272557E+00 Pxc 0.6342343E+01 Qxc -0.3423284E+01 3,-1 43 3 -1 -0.124860 2.923163 -0.648629 Rho 0.1302907E+00 |GRAD(Rho)| 0.8107553E-13 GRAD(Rho)x -0.7393221E-13 GRAD(Rho)y -0.1831531E-13 GRAD(Rho)z 0.2778164E-13 Laplacian 0.4999366E+00 (-1/4)Del**2(Rho)) -0.1249842E+00 Diamond 0.8675059E+00 Metallicity 0.4615522E+01 Ellipticity 0.5384361E-01 Gb(Abramov) 0.1794673E+00 Vb(Abramov) -0.2339504E+00 Hb(Abramov) -0.5448313E-01 Ex_ueg -0.4878315E-01 Ec_ueg -0.7194045E-02 Delta_ex -0.5202368E-01 Delta_ec 0.1338713E-01 Delta_et -0.1749500E+00 Pxc 0.6781045E+01 Qxc -0.3886096E+01 3,-1 44 3 -1 0.839179 -4.121652 -0.562008 Rho 0.2364476E+00 |GRAD(Rho)| 0.1396198E-14 GRAD(Rho)x 0.1604789E-16 GRAD(Rho)y -0.1311343E-14 GRAD(Rho)z -0.4790547E-15 Laplacian 0.8807927E+00 (-1/4)Del**2(Rho)) -0.2201982E+00 Diamond 0.3037389E+01 Metallicity 0.7073442E+01 Ellipticity 0.1892812E-01 Gb(Abramov) 0.4063920E+00 Vb(Abramov) -0.5925858E+00 Hb(Abramov) -0.1861938E+00 Ex_ueg -0.1079853E+00 Ec_ueg -0.1419389E-01 Delta_ex -0.1058832E+00 Delta_ec 0.1932706E-01 Delta_et -0.2666325E+00 Pxc 0.7607876E+01 Qxc -0.5478493E+01 3,-1 45 3 -1 1.001012 -3.556004 0.813390 Rho 0.2385625E+00 |GRAD(Rho)| 0.8526615E-16 GRAD(Rho)x -0.9784925E-17 GRAD(Rho)y 0.3209238E-16 GRAD(Rho)z 0.7838782E-16 Laplacian 0.8497371E+00 (-1/4)Del**2(Rho)) -0.2124343E+00 Diamond 0.3002407E+01 Metallicity 0.7441587E+01 Ellipticity 0.2577490E-02 Gb(Abramov) 0.4050975E+00 Vb(Abramov) -0.5977608E+00 Hb(Abramov) -0.1926633E+00 Ex_ueg -0.1092751E+00 Ec_ueg -0.1433980E-01 Delta_ex -0.1026054E+00 Delta_ec 0.1898476E-01 Delta_et -0.2637055E+00 Pxc 0.7620408E+01 Qxc -0.5404618E+01 3,-1 46 3 -1 1.547773 1.886815 -0.300264 Rho 0.1404285E+00 |GRAD(Rho)| 0.6372544E-12 GRAD(Rho)x -0.3823868E-12 GRAD(Rho)y 0.5003491E-12 GRAD(Rho)z -0.9759254E-13 Laplacian 0.5786101E+00 (-1/4)Del**2(Rho)) -0.1446525E+00 Diamond 0.1090149E+01 Metallicity 0.4518411E+01 Ellipticity 0.7641802E-02 Gb(Abramov) 0.2053683E+00 Vb(Abramov) -0.2660840E+00 Hb(Abramov) -0.6071575E-01 Ex_ueg -0.5390867E-01 Ec_ueg -0.7833642E-02 Delta_ex -0.6121745E-01 Delta_ec 0.1505445E-01 Delta_et -0.1987815E+00 Pxc 0.6881686E+01 Qxc -0.4066402E+01 3,-1 47 3 -1 1.611911 -2.827931 -0.508753 Rho 0.1534032E+00 |GRAD(Rho)| 0.6949040E-14 GRAD(Rho)x -0.5844609E-14 GRAD(Rho)y -0.2716591E-14 GRAD(Rho)z 0.2598047E-14 Laplacian 0.5868882E+00 (-1/4)Del**2(Rho)) -0.1467221E+00 Diamond 0.1232228E+01 Metallicity 0.5161570E+01 Ellipticity 0.6155896E-01 Gb(Abramov) 0.2240341E+00 Vb(Abramov) -0.3013461E+00 Hb(Abramov) -0.7731200E-01 Ex_ueg -0.6065002E-01 Ec_ueg -0.8661723E-02 Delta_ex -0.6347603E-01 Delta_ec 0.1498749E-01 Delta_et -0.2005565E+00 Pxc 0.7002074E+01 Qxc -0.4235267E+01 3,-1 48 3 +1 1.437462 -1.966203 -0.090325 Rho 0.3637014E-01 |GRAD(Rho)| 0.2261006E-12 GRAD(Rho)x 0.1546158E-12 GRAD(Rho)y 0.1479291E-12 GRAD(Rho)z -0.7302369E-13 Laplacian 0.1496416E+00 (-1/4)Del**2(Rho)) -0.3741041E-01 Diamond 0.2762843E-01 Metallicity 0.1838523E+01 Ellipticity -0.2609885E+01 Gb(Abramov) 0.3640359E-01 Vb(Abramov) -0.3539677E-01 Hb(Abramov) 0.1006819E-02 Ex_ueg -0.8899762E-02 Ec_ueg -0.1676631E-02 Delta_ex -0.9957432E-02 Delta_ec 0.1929552E-02 Delta_et -0.1855059E-01 Pxc 0.5308124E+01 Qxc -0.5160490E+01 3,+1 49 3 -1 1.835887 -0.762480 -0.000093 Rho 0.9044691E-01 |GRAD(Rho)| 0.8437090E-14 GRAD(Rho)x 0.6949295E-14 GRAD(Rho)y 0.1545844E-14 GRAD(Rho)z -0.4527930E-14 Laplacian 0.3637859E+00 (-1/4)Del**2(Rho)) -0.9094648E-01 Diamond 0.3948639E+00 Metallicity 0.3452154E+01 Ellipticity 0.9836318E-01 Gb(Abramov) 0.1129579E+00 Vb(Abramov) -0.1349692E+00 Hb(Abramov) -0.2201138E-01 Ex_ueg -0.2998541E-01 Ec_ueg -0.4750089E-02 Delta_ex -0.3452228E-01 Delta_ec 0.1016100E-01 Delta_et -0.1234420E+00 Pxc 0.6312600E+01 Qxc -0.3397526E+01 3,-1 50 3 -1 2.489869 -1.529115 -0.750511 Rho 0.1291607E+00 |GRAD(Rho)| 0.4980596E-12 GRAD(Rho)x 0.3705555E-12 GRAD(Rho)y -0.1032664E-12 GRAD(Rho)z -0.3163670E-12 Laplacian 0.4963780E+00 (-1/4)Del**2(Rho)) -0.1240945E+00 Diamond 0.8516262E+00 Metallicity 0.4581610E+01 Ellipticity 0.5453819E-01 Gb(Abramov) 0.1774884E+00 Vb(Abramov) -0.2308824E+00 Hb(Abramov) -0.5339394E-01 Ex_ueg -0.4821984E-01 Ec_ueg -0.7123168E-02 Delta_ex -0.5153655E-01 Delta_ec 0.1330329E-01 Delta_et -0.1735730E+00 Pxc 0.6769437E+01 Qxc -0.3873972E+01 3,-1 51 3 -1 2.871545 -0.336628 -1.534835 Rho 0.2393623E+00 |GRAD(Rho)| 0.1899955E-15 GRAD(Rho)x -0.1820240E-15 GRAD(Rho)y 0.3363737E-16 GRAD(Rho)z 0.4282599E-16 Laplacian 0.8780119E+00 (-1/4)Del**2(Rho)) -0.2195030E+00 Diamond 0.3098775E+01 Metallicity 0.7242233E+01 Ellipticity 0.3070805E-01 Gb(Abramov) 0.4112839E+00 Vb(Abramov) -0.6030649E+00 Hb(Abramov) -0.1917810E+00 Ex_ueg -0.1097639E+00 Ec_ueg -0.1439505E-01 Delta_ex -0.1060263E+00 Delta_ec 0.1944399E-01 Delta_et -0.2694524E+00 Pxc 0.7625116E+01 Qxc -0.5452908E+01 3,-1 52 3 -1 -3.197744 2.796563 -0.373431 Rho 0.2252720E+00 |GRAD(Rho)| 0.2366119E-15 GRAD(Rho)x -0.9383770E-16 GRAD(Rho)y -0.1676990E-15 GRAD(Rho)z -0.1380460E-15 Laplacian 0.8279645E+00 (-1/4)Del**2(Rho)) -0.2069911E+00 Diamond 0.2704596E+01 Metallicity 0.6941398E+01 Ellipticity 0.1732066E-01 Gb(Abramov) 0.3774620E+00 Vb(Abramov) -0.5479329E+00 Hb(Abramov) -0.1704709E+00 Ex_ueg -0.1012344E+00 Ec_ueg -0.1342696E-01 Delta_ex -0.9834874E-01 Delta_ec 0.1854083E-01 Delta_et -0.2557630E+00 Pxc 0.7539639E+01 Qxc -0.5304442E+01 3,-1 53 3 -1 -2.580937 2.614226 0.955477 Rho 0.2276335E+00 |GRAD(Rho)| 0.3281528E-15 GRAD(Rho)x -0.1433248E-15 GRAD(Rho)y 0.1279901E-15 GRAD(Rho)z -0.2660090E-15 Laplacian 0.7981917E+00 (-1/4)Del**2(Rho)) -0.1995479E+00 Diamond 0.2685360E+01 Metallicity 0.7326552E+01 Ellipticity 0.2735093E-02 Gb(Abramov) 0.3766983E+00 Vb(Abramov) -0.5538487E+00 Hb(Abramov) -0.1771504E+00 Ex_ueg -0.1026518E+00 Ec_ueg -0.1358844E-01 Delta_ex -0.9532689E-01 Delta_ec 0.1828021E-01 Delta_et -0.2541995E+00 Pxc 0.7554347E+01 Qxc -0.5214759E+01 3,-1 54 3 -1 -1.405348 1.832310 0.348136 Rho 0.4225396E-01 |GRAD(Rho)| 0.9412753E-16 GRAD(Rho)x -0.8077454E-16 GRAD(Rho)y 0.4556984E-16 GRAD(Rho)z -0.1608897E-16 Laplacian 0.1758563E+00 (-1/4)Del**2(Rho)) -0.4396407E-01 Diamond 0.7191662E-01 Metallicity 0.2008634E+01 Ellipticity 0.6795680E-01 Gb(Abramov) 0.4402734E-01 Vb(Abramov) -0.4409061E-01 Hb(Abramov) -0.6326568E-04 Ex_ueg -0.1086947E-01 Ec_ueg -0.1991402E-02 Delta_ex -0.1393230E-01 Delta_ec 0.5342920E-02 Delta_et -0.5390191E-01 Pxc 0.5458199E+01 Qxc -0.2607619E+01 3,-1 55 3 -1 -1.696067 2.801781 -0.374393 Rho 0.1425134E+00 |GRAD(Rho)| 0.3124077E-15 GRAD(Rho)x 0.2538388E-15 GRAD(Rho)y 0.1050863E-15 GRAD(Rho)z -0.1487322E-15 Laplacian 0.5385994E+00 (-1/4)Del**2(Rho)) -0.1346499E+00 Diamond 0.1028549E+01 Metallicity 0.4974773E+01 Ellipticity 0.6000938E-01 Gb(Abramov) 0.2014086E+00 Vb(Abramov) -0.2681674E+00 Hb(Abramov) -0.6675878E-01 Ex_ueg -0.5497845E-01 Ec_ueg -0.7965997E-02 Delta_ex -0.5714278E-01 Delta_ec 0.1388061E-01 Delta_et -0.1835149E+00 Pxc 0.6901641E+01 Qxc -0.4116734E+01 3,-1 56 3 -1 1.242971 3.378775 -0.085605 Rho 0.2414567E+00 |GRAD(Rho)| 0.2961140E-13 GRAD(Rho)x -0.2524294E-13 GRAD(Rho)y -0.1286731E-13 GRAD(Rho)z -0.8605909E-14 Laplacian 0.8602106E+00 (-1/4)Del**2(Rho)) -0.2150526E+00 Diamond 0.3078378E+01 Metallicity 0.7500216E+01 Ellipticity 0.2090530E-01 Gb(Abramov) 0.4121920E+00 Vb(Abramov) -0.6093313E+00 Hb(Abramov) -0.1971393E+00 Ex_ueg -0.1110463E+00 Ec_ueg -0.1453987E-01 Delta_ex -0.1041683E+00 Delta_ec 0.1909894E-01 Delta_et -0.2651865E+00 Pxc 0.7637365E+01 Qxc -0.5454142E+01 3,-1 57 3 -1 2.409969 0.422091 -0.339881 Rho 0.1420351E+00 |GRAD(Rho)| 0.7810476E-14 GRAD(Rho)x 0.3824740E-14 GRAD(Rho)y -0.6520256E-14 GRAD(Rho)z -0.1964981E-14 Laplacian 0.5844368E+00 (-1/4)Del**2(Rho)) -0.1461092E+00 Diamond 0.1115351E+01 Metallicity 0.4558990E+01 Ellipticity 0.8180759E-02 Gb(Abramov) 0.2084245E+00 Vb(Abramov) -0.2707399E+00 Hb(Abramov) -0.6231533E-01 Ex_ueg -0.5473261E-01 Ec_ueg -0.7935614E-02 Delta_ex -0.6199543E-01 Delta_ec 0.1514631E-01 Delta_et -0.2003014E+00 Pxc 0.6897085E+01 Qxc -0.4093104E+01 3,-1 58 3 -1 3.572655 -0.571199 -0.199383 Rho 0.2418011E+00 |GRAD(Rho)| 0.1036223E-13 GRAD(Rho)x -0.3026008E-15 GRAD(Rho)y -0.1971452E-14 GRAD(Rho)z 0.1016846E-13 Laplacian 0.8613478E+00 (-1/4)Del**2(Rho)) -0.2153369E+00 Diamond 0.3087899E+01 Metallicity 0.7508127E+01 Ellipticity 0.2135385E-01 Gb(Abramov) 0.4130208E+00 Vb(Abramov) -0.6107047E+00 Hb(Abramov) -0.1976839E+00 Ex_ueg -0.1112575E+00 Ec_ueg -0.1456370E-01 Delta_ex -0.1043457E+00 Delta_ec 0.1911761E-01 Delta_et -0.2654658E+00 Pxc 0.7639369E+01 Qxc -0.5458092E+01 3,-1 59 3 -1 1.090132 2.708996 -1.450053 Rho 0.2386517E+00 |GRAD(Rho)| 0.3609834E-13 GRAD(Rho)x -0.3311454E-13 GRAD(Rho)y 0.7704944E-14 GRAD(Rho)z 0.1213060E-13 Laplacian 0.8771821E+00 (-1/4)Del**2(Rho)) -0.2192955E+00 Diamond 0.3083865E+01 Metallicity 0.7213248E+01 Ellipticity 0.3076109E-01 Gb(Abramov) 0.4098359E+00 Vb(Abramov) -0.6003762E+00 Hb(Abramov) -0.1905403E+00 Ex_ueg -0.1093296E+00 Ec_ueg -0.1434596E-01 Delta_ex -0.1058390E+00 Delta_ec 0.1943387E-01 Delta_et -0.2692446E+00 Pxc 0.7620933E+01 Qxc -0.5446110E+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 53 45 35 44 41 47 46 57 56 43 59 42 31 39 32 28 29 30 52 55 27 54 58 49 50 51 38 40 36 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 1.738445 1.746831 1.883760 1.748568 2.367311 1.914890 1.938715 1.934391 1.741913 1.980379 1.746246 2.111258 2.073114 1.739623 1.986221 1.975727 1.740908 1.748015 1.740484 1.920450 1.894077 2.414155 1.741350 2.121636 1.983662 1.745086 1.773184 1.646730 1.764530 1.738505 1.746888 1.884177 1.748588 2.368616 1.915384 1.939280 1.934955 1.741958 1.981331 1.746261 2.112815 2.074676 1.739783 1.986832 1.976349 1.740969 1.748029 1.740519 1.921015 1.894581 2.415519 1.741396 2.123108 1.984622 1.745099 1.773366 1.646738 1.764753 24 24 23 23 27 25 25 26 24 25 24 27 25 23 23 25 22 22 22 25 24 27 25 25 24 22 23 21 23 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 O W O W O O O W O Mo O W O O As O O O O O O O O O O -0.7410 2.4007 -1.0066 2.3738 -0.8133 -0.9234 -0.7948 2.3501 -0.7306 2.2324 -0.7930 2.3778 -1.0025 -0.8060 1.9205 -0.9692 -0.9717 -1.0507 -0.7842 -0.7799 -0.9997 -0.7846 -0.8798 -0.7832 -1.0409 1.9761 2.0975 1.9298 2.1135 1.9640 1.9406 1.9659 2.1208 1.9734 1.9796 1.9660 2.1119 1.9292 1.9612 0.9178 1.9414 1.9341 1.9200 1.9671 1.9648 1.9387 1.9646 1.9694 1.9648 1.9222 4.7326 6.1072 5.0452 6.1212 4.8146 4.9490 4.7931 6.1378 4.7254 6.1163 4.7912 6.1189 5.0424 4.8104 1.6030 4.9968 5.0092 5.0976 4.7811 4.7800 5.0272 4.7849 4.8763 4.7831 5.0859 0.0324 3.3676 0.0316 3.3648 0.0348 0.0339 0.0358 3.3645 0.0318 3.6717 0.0359 3.3648 0.0308 0.0344 10.5587 0.0310 0.0284 0.0331 0.0361 0.0351 0.0339 0.0351 0.0340 0.0352 0.0328 0.0000 14.0270 0.0000 14.0267 0.0000 0.0000 0.0000 14.0267 0.0000 0.0000 0.0000 14.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 O W O W O O O W O Mo O W O O As O O O O O O O O O O -1.019712 2.427054 -0.991116 2.433042 -0.855582 -1.012523 -0.832007 2.447737 -1.012867 3.103760 -0.830545 2.432062 -0.978083 -0.852703 2.274547 -1.092252 -1.117868 -1.094634 -0.818288 -0.843415 -0.960692 -0.835602 -1.001997 -0.834814 -1.133501 -0.789611 1.922917 -0.767370 1.928807 -0.746606 -0.853951 -0.712827 1.956335 -0.794085 2.315337 -0.714439 1.924535 -0.750946 -0.746491 1.754240 -0.887037 -0.872974 -0.801664 -0.686086 -0.737638 -0.779591 -0.716405 -0.862912 -0.719507 -0.862031 -0.809029 2.026044 -0.867934 2.043494 -0.755358 -0.875600 -0.724439 2.046364 -0.791656 2.426438 -0.728134 2.048270 -0.843853 -0.743609 1.800123 -0.932312 -0.962662 -0.887060 -0.650583 -0.781580 -0.820656 -0.715455 -0.838782 -0.727218 -0.934812 -1.83567365 0.55174513 0.85938210 2.10063277 -8.51187432 16.44458846 3.65218071 -33.27063854 0.75787352 41.78251286 -172.7689 202.8390 -46.9225 -184.9367 -12.6113 -214.4004 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:09 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -6.77948405 -7.20600824 -7.61757818 -7.73859940 -7.80807962 -7.83175468 -7.84087205 -7.84897038 -7.85731669 -7.85966235 -7.86362835 -7.86523834 -7.86650678 -7.86704287 -7.86744766 -7.86770500 -7.86795067 -7.86809750 -7.86834398 -7.86857536 -7.86890628 -7.86934958 -7.86975419 -7.87025108 -7.87088372 -7.87120899 -7.87161664 -7.87202355 -7.87233237 -7.87253949 -7.87275927 -7.87297283 -7.87314110 -7.87328412 -7.87338019 -7.87338265 -7.87328748 -7.87342191 -7.87352270 -7.87358717 -7.87365550 -7.87368864 -7.87376822 -7.87389371 -7.87395756 -7.87412320 -7.87427844 -7.87437325 -7.87452970 -7.87475177 -7.87483762 -7.87504361 -7.87534309 -7.87553185 -7.87572159 -7.87591097 -7.87605058 -7.87611144 -7.87623199 -7.87659550 -7.87681898 -7.87705528 -7.87721509 -7.87738911 -7.87751789 -7.87777347 -7.87795423 -7.87813042 -7.87815210 -7.87853248 -7.87859913 -7.87854048 -7.87882741 -7.87838831 -7.87879295 -7.87890226 -7.87893085 -7.87895720 -7.87891673 -7.87882152 -7.87883298 -7.87891023 -7.87899293 -7.87894988 -7.87897843 -7.87900298 -7.87905360 -7.87906095 -7.87906508 -7.87899123 -7.87898840 -7.87899779 -7.87898256 -7.87900204 -7.87904372 -7.87903926 -7.87904517 -7.87905630 -7.87906371 -7.87906720 -7.87907023 GEOMETRY CONVERGED