ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:07:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 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 Apr15-2024 13:07:23 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:07:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.04 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr15-2024 13:07:23 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 0 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:07:25 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.73 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 Apr15-2024 13:07:23 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 0 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:07:25 Nodes: 1 Procs: 1 Apr15-2024 13:07:26 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:07:26 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.27 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 Apr15-2024 13:07:23 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 0 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:07:25 Nodes: 1 Procs: 1 Apr15-2024 13:07:26 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 13:07:26 Nodes: 1 Procs: 1 Apr15-2024 13:07:27 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:07:28 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 0.47 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 Apr15-2024 13:07:23 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 0 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:07:25 Nodes: 1 Procs: 1 Apr15-2024 13:07:26 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 13:07:26 Nodes: 1 Procs: 1 Apr15-2024 13:07:27 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 13:07:28 Nodes: 1 Procs: 1 Apr15-2024 13:07:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:07:30 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 699.6977000000004 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3,-3 21 3 -1 -1.451979 -0.720020 -1.202292 Rho 0.1442846E+00 |GRAD(Rho)| 0.1197635E-11 GRAD(Rho)x -0.5490872E-12 GRAD(Rho)y 0.1050660E-11 GRAD(Rho)z -0.1701329E-12 Laplacian 0.5544239E+00 (-1/4)Del**2(Rho)) -0.1386060E+00 Diamond 0.1075973E+01 Metallicity 0.4933304E+01 Ellipticity 0.5004757E-01 Gb(Abramov) 0.2063682E+00 Vb(Abramov) -0.2741304E+00 Hb(Abramov) -0.6776224E-01 Ex_ueg -0.5589140E-01 Ec_ueg -0.8078656E-02 Delta_ex -0.5901383E-01 Delta_ec 0.1427110E-01 Delta_et -0.1890775E+00 Pxc 0.6918404E+01 Qxc -0.4135199E+01 3,-1 22 3 -1 0.028343 -1.664142 -1.274435 Rho 0.1447299E+00 |GRAD(Rho)| 0.1543332E-15 GRAD(Rho)x -0.2954451E-16 GRAD(Rho)y -0.1855510E-16 GRAD(Rho)z 0.1503382E-15 Laplacian 0.5557703E+00 (-1/4)Del**2(Rho)) -0.1389426E+00 Diamond 0.1081738E+01 Metallicity 0.4946692E+01 Ellipticity 0.5112386E-01 Gb(Abramov) 0.2071794E+00 Vb(Abramov) -0.2754163E+00 Hb(Abramov) -0.6823684E-01 Ex_ueg -0.5612152E-01 Ec_ueg -0.8107010E-02 Delta_ex -0.5919285E-01 Delta_ec 0.1427914E-01 Delta_et -0.1892350E+00 Pxc 0.6922592E+01 Qxc -0.4145408E+01 3,-1 23 3 -1 1.368640 -0.959977 -1.351766 Rho 0.1455463E+00 |GRAD(Rho)| 0.2032598E-13 GRAD(Rho)x 0.1166482E-13 GRAD(Rho)y 0.1657230E-13 GRAD(Rho)z 0.1560773E-14 Laplacian 0.5593533E+00 (-1/4)Del**2(Rho)) -0.1398383E+00 Diamond 0.1095441E+01 Metallicity 0.4961301E+01 Ellipticity 0.5162135E-01 Gb(Abramov) 0.2088556E+00 Vb(Abramov) -0.2778728E+00 Hb(Abramov) -0.6901723E-01 Ex_ueg -0.5654401E-01 Ec_ueg -0.8159025E-02 Delta_ex -0.5964970E-01 Delta_ec 0.1433927E-01 Delta_et -0.1901611E+00 Pxc 0.6930241E+01 Qxc -0.4159883E+01 3,-1 24 3 -1 -0.415841 -0.804384 -0.378481 Rho 0.5943442E-01 |GRAD(Rho)| 0.2178670E-15 GRAD(Rho)x -0.8427851E-16 GRAD(Rho)y -0.1536289E-15 GRAD(Rho)z -0.1294656E-15 Laplacian 0.2329564E+00 (-1/4)Del**2(Rho)) -0.5823911E-01 Diamond 0.1441828E+00 Metallicity 0.2677535E+01 Ellipticity 0.2687084E-02 Gb(Abramov) 0.6481561E-01 Vb(Abramov) -0.7139212E-01 Hb(Abramov) -0.6576507E-02 Ex_ueg -0.1713046E-01 Ec_ueg -0.2942651E-02 Delta_ex -0.1985599E-01 Delta_ec 0.6614810E-02 Delta_et -0.7278324E-01 Pxc 0.5821438E+01 Qxc -0.3001748E+01 3,-1 25 3 -1 0.709142 -1.500846 3.108904 Rho 0.3368671E+00 |GRAD(Rho)| 0.1282463E-12 GRAD(Rho)x -0.4796779E-13 GRAD(Rho)y 0.1180219E-12 GRAD(Rho)z -0.1473261E-13 Laplacian -0.1779097E+01 (-1/4)Del**2(Rho)) 0.4447743E+00 Diamond 0.6484670E+01 Metallicity -0.6317003E+01 Ellipticity 0.7051526E-02 Gb(Abramov) 0.1717573E+00 Vb(Abramov) -0.7882888E+00 Hb(Abramov) -0.6165316E+00 Ex_ueg -0.1731131E+00 Ec_ueg -0.2139337E-01 Delta_ex 0.1812053E+00 Delta_ec 0.6130217E-01 Delta_et -0.1489051E+01 Pxc 0.8091901E+01 Qxc 0.2955936E+01 3,-1 26 3 +1 -0.809655 0.190410 -0.615599 Rho 0.3096590E-01 |GRAD(Rho)| 0.7585082E-16 GRAD(Rho)x -0.5462141E-16 GRAD(Rho)y 0.2132283E-16 GRAD(Rho)z -0.4811638E-16 Laplacian 0.1194396E+00 (-1/4)Del**2(Rho)) -0.2985991E-01 Diamond 0.1818318E-01 Metallicity 0.1761723E+01 Ellipticity -0.3041689E+01 Gb(Abramov) 0.2867408E-01 Vb(Abramov) -0.2748826E-01 Hb(Abramov) 0.1185822E-02 Ex_ueg -0.7181745E-02 Ec_ueg -0.1393536E-02 Delta_ex -0.7640323E-02 Delta_ec 0.1619351E-02 Delta_et -0.1507297E-01 Pxc 0.5153612E+01 Qxc -0.4718138E+01 3,+1 27 3 -1 -1.395657 0.818102 -1.208417 Rho 0.1351938E+00 |GRAD(Rho)| 0.4742517E-14 GRAD(Rho)x 0.2245051E-14 GRAD(Rho)y 0.4163689E-14 GRAD(Rho)z 0.3389927E-15 Laplacian 0.5131765E+00 (-1/4)Del**2(Rho)) -0.1282941E+00 Diamond 0.9121323E+00 Metallicity 0.4781982E+01 Ellipticity 0.5228807E-01 Gb(Abramov) 0.1877795E+00 Vb(Abramov) -0.2472648E+00 Hb(Abramov) -0.5948532E-01 Ex_ueg -0.5124612E-01 Ec_ueg -0.7502554E-02 Delta_ex -0.5366378E-01 Delta_ec 0.1323809E-01 Delta_et -0.1733057E+00 Pxc 0.6830489E+01 Qxc -0.4053742E+01 3,-1 28 3 +1 0.492931 -0.806224 -0.681097 Rho 0.3306322E-01 |GRAD(Rho)| 0.1441913E-15 GRAD(Rho)x 0.5182450E-16 GRAD(Rho)y -0.6121408E-16 GRAD(Rho)z -0.1198256E-15 Laplacian 0.1293153E+00 (-1/4)Del**2(Rho)) -0.3232883E-01 Diamond 0.2282623E-01 Metallicity 0.1814980E+01 Ellipticity -0.4760628E+01 Gb(Abramov) 0.3133191E-01 Vb(Abramov) -0.3033500E-01 Hb(Abramov) 0.9969142E-03 Ex_ueg -0.7837518E-02 Ec_ueg -0.1502667E-02 Delta_ex -0.8519643E-02 Delta_ec 0.1922581E-02 Delta_et -0.1814128E-01 Pxc 0.5215738E+01 Qxc -0.4431356E+01 3,+1 29 3 -1 0.983391 -0.068990 -0.459115 Rho 0.5731650E-01 |GRAD(Rho)| 0.5650599E-13 GRAD(Rho)x 0.5582450E-13 GRAD(Rho)y -0.9182179E-15 GRAD(Rho)z 0.8701098E-14 Laplacian 0.2261641E+00 (-1/4)Del**2(Rho)) -0.5654102E-01 Diamond 0.1334439E+00 Metallicity 0.2596105E+01 Ellipticity 0.5430246E-02 Gb(Abramov) 0.6215842E-01 Vb(Abramov) -0.6777582E-01 Hb(Abramov) -0.5617396E-02 Ex_ueg -0.1632142E-01 Ec_ueg -0.2823124E-02 Delta_ex -0.1910563E-01 Delta_ec 0.6437117E-02 Delta_et -0.7019318E-01 Pxc 0.5781333E+01 Qxc -0.2968042E+01 3,-1 30 3 +1 -0.283373 1.444235 1.061378 Rho 0.1038302E-01 |GRAD(Rho)| 0.7809033E-15 GRAD(Rho)x 0.6588730E-16 GRAD(Rho)y -0.7764649E-15 GRAD(Rho)z -0.5070509E-16 Laplacian 0.3994887E-01 (-1/4)Del**2(Rho)) -0.9987217E-02 Diamond 0.1346151E-02 Metallicity 0.8524094E+00 Ellipticity -0.1508790E+01 Gb(Abramov) 0.8077011E-02 Vb(Abramov) -0.6166805E-02 Hb(Abramov) 0.1910206E-02 Ex_ueg -0.1672952E-02 Ec_ueg -0.3854478E-03 Delta_ex -0.1902190E-02 Delta_ec 0.5393689E-03 Delta_et -0.3885632E-02 Pxc 0.4340281E+01 Qxc -0.3526696E+01 3,+1 31 3 -1 -0.364542 0.794295 -0.393524 Rho 0.4894963E-01 |GRAD(Rho)| 0.4035750E-16 GRAD(Rho)x -0.3789837E-16 GRAD(Rho)y 0.4565931E-17 GRAD(Rho)z 0.1309936E-16 Laplacian 0.1927667E+00 (-1/4)Del**2(Rho)) -0.4819168E-01 Diamond 0.9285311E-01 Metallicity 0.2341514E+01 Ellipticity 0.1189267E-01 Gb(Abramov) 0.5093471E-01 Vb(Abramov) -0.5367773E-01 Hb(Abramov) -0.2743023E-02 Ex_ueg -0.1322465E-01 Ec_ueg -0.2356896E-02 Delta_ex -0.1569011E-01 Delta_ec 0.5579505E-02 Delta_et -0.5846496E-01 Pxc 0.5611046E+01 Qxc -0.2812097E+01 3,-1 32 3 +1 0.381815 0.785797 -0.699280 Rho 0.3031591E-01 |GRAD(Rho)| 0.2757206E-16 GRAD(Rho)x -0.1228243E-16 GRAD(Rho)y 0.2058737E-16 GRAD(Rho)z -0.1362061E-16 Laplacian 0.1162109E+00 (-1/4)Del**2(Rho)) -0.2905273E-01 Diamond 0.1752647E-01 Metallicity 0.1747769E+01 Ellipticity -0.3275320E+01 Gb(Abramov) 0.2783139E-01 Vb(Abramov) -0.2661006E-01 Hb(Abramov) 0.1221334E-02 Ex_ueg -0.6981454E-02 Ec_ueg -0.1359914E-02 Delta_ex -0.7419151E-02 Delta_ec 0.1627651E-02 Delta_et -0.1507723E-01 Pxc 0.5133748E+01 Qxc -0.4558194E+01 3,+1 33 3 -1 0.118774 1.607641 -1.320579 Rho 0.1364354E+00 |GRAD(Rho)| 0.3660411E-15 GRAD(Rho)x 0.3611477E-15 GRAD(Rho)y -0.5563312E-16 GRAD(Rho)z 0.2152480E-16 Laplacian 0.5203972E+00 (-1/4)Del**2(Rho)) -0.1300993E+00 Diamond 0.9370064E+00 Metallicity 0.4788025E+01 Ellipticity 0.4851447E-01 Gb(Abramov) 0.1905527E+00 Vb(Abramov) -0.2510060E+00 Hb(Abramov) -0.6045335E-01 Ex_ueg -0.5187454E-01 Ec_ueg -0.7580920E-02 Delta_ex -0.5456052E-01 Delta_ec 0.1343146E-01 Delta_et -0.1761588E+00 Pxc 0.6842777E+01 Qxc -0.4062143E+01 3,-1 34 3 -1 1.418123 0.782436 -1.392752 Rho 0.1451922E+00 |GRAD(Rho)| 0.3246969E-15 GRAD(Rho)x 0.5719166E-17 GRAD(Rho)y -0.3245830E-15 GRAD(Rho)z -0.6420510E-17 Laplacian 0.5606254E+00 (-1/4)Del**2(Rho)) -0.1401563E+00 Diamond 0.1096940E+01 Metallicity 0.4929987E+01 Ellipticity 0.4758457E-01 Gb(Abramov) 0.2085990E+00 Vb(Abramov) -0.2770418E+00 Hb(Abramov) -0.6844271E-01 Ex_ueg -0.5636065E-01 Ec_ueg -0.8136458E-02 Delta_ex -0.5977280E-01 Delta_ec 0.1442166E-01 Delta_et -0.1912764E+00 Pxc 0.6926927E+01 Qxc -0.4144654E+01 3,-1 35 3 -1 -1.026356 2.132254 -0.276668 Rho 0.2298101E+00 |GRAD(Rho)| 0.3149428E-15 GRAD(Rho)x -0.8753577E-16 GRAD(Rho)y -0.7589415E-17 GRAD(Rho)z 0.3024382E-15 Laplacian 0.7985150E+00 (-1/4)Del**2(Rho)) -0.1996287E+00 Diamond 0.2728255E+01 Metallicity 0.7440666E+01 Ellipticity 0.3052688E-02 Gb(Abramov) 0.3806476E+00 Vb(Abramov) -0.5616665E+00 Hb(Abramov) -0.1810189E+00 Ex_ueg -0.1039626E+00 Ec_ueg -0.1373756E-01 Delta_ex -0.9566206E-01 Delta_ec 0.1834727E-01 Delta_et -0.2557142E+00 Pxc 0.7567765E+01 Qxc -0.5213966E+01 3,-1 36 3 -1 -1.208670 2.232625 -1.735109 Rho 0.2327126E+00 |GRAD(Rho)| 0.1031635E-11 GRAD(Rho)x 0.3908472E-12 GRAD(Rho)y -0.6211279E-12 GRAD(Rho)z 0.7250585E-12 Laplacian 0.8609538E+00 (-1/4)Del**2(Rho)) -0.2152384E+00 Diamond 0.2914510E+01 Metallicity 0.7046926E+01 Ellipticity 0.1892020E-01 Gb(Abramov) 0.3962872E+00 Vb(Abramov) -0.5773359E+00 Hb(Abramov) -0.1810487E+00 Ex_ueg -0.1057170E+00 Ec_ueg -0.1393681E-01 Delta_ex -0.1030796E+00 Delta_ec 0.1899936E-01 Delta_et -0.2620445E+00 Pxc 0.7585453E+01 Qxc -0.5425423E+01 3,-1 37 3 -1 -0.224647 2.210662 1.329683 Rho 0.1580802E-01 |GRAD(Rho)| 0.3238028E-16 GRAD(Rho)x -0.1700270E-16 GRAD(Rho)y -0.2268248E-16 GRAD(Rho)z -0.1564915E-16 Laplacian 0.5931048E-01 (-1/4)Del**2(Rho)) -0.1482762E-01 Diamond 0.8679277E-02 Metallicity 0.1156851E+01 Ellipticity 0.1819158E+00 Gb(Abramov) 0.1274397E-01 Vb(Abramov) -0.1066032E-01 Hb(Abramov) 0.2083650E-02 Ex_ueg -0.2930139E-02 Ec_ueg -0.6380955E-03 Delta_ex -0.4179844E-02 Delta_ec 0.2630680E-02 Delta_et -0.1989724E-01 Pxc 0.4592007E+01 Qxc -0.1588883E+01 3,-1 38 3 -1 0.365207 0.656485 2.084764 Rho 0.1395014E+00 |GRAD(Rho)| 0.3267611E-15 GRAD(Rho)x -0.1723362E-15 GRAD(Rho)y -0.2551737E-15 GRAD(Rho)z -0.1093591E-15 Laplacian 0.7106464E+00 (-1/4)Del**2(Rho)) -0.1776616E+00 Diamond 0.1602348E+01 Metallicity 0.3638513E+01 Ellipticity 0.8432368E-01 Gb(Abramov) 0.2261784E+00 Vb(Abramov) -0.2746952E+00 Hb(Abramov) -0.4851681E-01 Ex_ueg -0.5343468E-01 Ec_ueg -0.7774878E-02 Delta_ex -0.7807318E-01 Delta_ec 0.2388851E-01 Delta_et -0.3261398E+00 Pxc 0.6872735E+01 Qxc -0.3268231E+01 3,-1 39 3 -1 0.452748 2.075327 2.032602 Rho 0.3333300E+00 |GRAD(Rho)| 0.5445589E-14 GRAD(Rho)x -0.1489984E-14 GRAD(Rho)y -0.2107969E-15 GRAD(Rho)z 0.5233541E-14 Laplacian -0.1734333E+01 (-1/4)Del**2(Rho)) 0.4335833E+00 Diamond 0.6268633E+01 Metallicity -0.6367047E+01 Ellipticity 0.6209770E-02 Gb(Abramov) 0.1710520E+00 Vb(Abramov) -0.7756873E+00 Hb(Abramov) -0.6046353E+00 Ex_ueg -0.1706938E+00 Ec_ueg -0.2113026E-01 Delta_ex 0.1758285E+00 Delta_ec 0.5991940E-01 Delta_et -0.1448577E+01 Pxc 0.8078168E+01 Qxc 0.2934417E+01 3,-1 40 3 -1 -0.546367 0.012369 2.135846 Rho 0.1389062E+00 |GRAD(Rho)| 0.2473720E-15 GRAD(Rho)x 0.2193527E-15 GRAD(Rho)y 0.1890710E-16 GRAD(Rho)z -0.1127820E-15 Laplacian 0.7111997E+00 (-1/4)Del**2(Rho)) -0.1777999E+00 Diamond 0.1596810E+01 Metallicity 0.3609866E+01 Ellipticity 0.9081688E-01 Gb(Abramov) 0.2255056E+00 Vb(Abramov) -0.2732113E+00 Hb(Abramov) -0.4770567E-01 Ex_ueg -0.5313091E-01 Ec_ueg -0.7737179E-02 Delta_ex -0.7807346E-01 Delta_ec 0.2395752E-01 Delta_et -0.3268449E+00 Pxc 0.6866962E+01 Qxc -0.3258828E+01 3,-1 41 3 -1 -1.230441 -2.093768 -0.284366 Rho 0.2462209E+00 |GRAD(Rho)| 0.2498971E-15 GRAD(Rho)x 0.2038300E-15 GRAD(Rho)y 0.3312238E-16 GRAD(Rho)z 0.1407294E-15 Laplacian 0.8705334E+00 (-1/4)Del**2(Rho)) -0.2176333E+00 Diamond 0.3199169E+01 Metallicity 0.7656597E+01 Ellipticity 0.1852998E-02 Gb(Abramov) 0.4228107E+00 Vb(Abramov) -0.6279881E+00 Hb(Abramov) -0.2051774E+00 Ex_ueg -0.1139773E+00 Ec_ueg -0.1487020E-01 Delta_ex -0.1060081E+00 Delta_ec 0.1930521E-01 Delta_et -0.2686265E+00 Pxc 0.7664808E+01 Qxc -0.5491163E+01 3,-1 42 3 -1 -1.332327 -2.122896 -1.770145 Rho 0.2408248E+00 |GRAD(Rho)| 0.3760954E-15 GRAD(Rho)x 0.2207978E-15 GRAD(Rho)y 0.1962406E-15 GRAD(Rho)z 0.2327782E-15 Laplacian 0.9121095E+00 (-1/4)Del**2(Rho)) -0.2280274E+00 Diamond 0.3194718E+01 Metallicity 0.7042632E+01 Ellipticity 0.2675522E-01 Gb(Abramov) 0.4196704E+00 Vb(Abramov) -0.6113134E+00 Hb(Abramov) -0.1916430E+00 Ex_ueg -0.1106590E+00 Ec_ueg -0.1449615E-01 Delta_ex -0.1100644E+00 Delta_ec 0.1970776E-01 Delta_et -0.2711511E+00 Pxc 0.7633682E+01 Qxc -0.5584823E+01 3,-1 43 3 -1 2.482300 -0.133664 -1.975886 Rho 0.2414713E+00 |GRAD(Rho)| 0.2442578E-14 GRAD(Rho)x -0.1407999E-14 GRAD(Rho)y 0.2263950E-16 GRAD(Rho)z 0.1995799E-14 Laplacian 0.9117408E+00 (-1/4)Del**2(Rho)) -0.2279352E+00 Diamond 0.3205730E+01 Metallicity 0.7077029E+01 Ellipticity 0.2638469E-01 Gb(Abramov) 0.4208075E+00 Vb(Abramov) -0.6136798E+00 Hb(Abramov) -0.1928723E+00 Ex_ueg -0.1110553E+00 Ec_ueg -0.1454088E-01 Delta_ex -0.1101077E+00 Delta_ec 0.1970260E-01 Delta_et -0.2711818E+00 Pxc 0.7637451E+01 Qxc -0.5588485E+01 3,-1 44 3 -1 0.459744 -0.456760 2.160638 Rho 0.1422363E+00 |GRAD(Rho)| 0.7313008E-13 GRAD(Rho)x -0.3486384E-13 GRAD(Rho)y 0.5712715E-13 GRAD(Rho)z -0.2947898E-13 Laplacian 0.7352902E+00 (-1/4)Del**2(Rho)) -0.1838226E+00 Diamond 0.1720110E+01 Metallicity 0.3632219E+01 Ellipticity 0.9038728E-01 Gb(Abramov) 0.2338290E+00 Vb(Abramov) -0.2838354E+00 Hb(Abramov) -0.5000644E-01 Ex_ueg -0.5483601E-01 Ec_ueg -0.7948395E-02 Delta_ex -0.8138710E-01 Delta_ec 0.2505299E-01 Delta_et -0.3440927E+00 Pxc 0.6899004E+01 Qxc -0.3248599E+01 3,-1 45 3 -1 0.101434 0.014726 1.213764 Rho 0.1318033E+00 |GRAD(Rho)| 0.1024565E-12 GRAD(Rho)x 0.3911397E-13 GRAD(Rho)y 0.1462541E-13 GRAD(Rho)z 0.9356033E-13 Laplacian 0.6892570E+00 (-1/4)Del**2(Rho)) -0.1723143E+00 Diamond 0.1441952E+01 Metallicity 0.3412785E+01 Ellipticity 0.9061447E-02 Gb(Abramov) 0.2128881E+00 Vb(Abramov) -0.2534619E+00 Hb(Abramov) -0.4057383E-01 Ex_ueg -0.4953969E-01 Ec_ueg -0.7289047E-02 Delta_ex -0.7463682E-01 Delta_ec 0.2325031E-01 Delta_et -0.3134669E+00 Pxc 0.6796457E+01 Qxc -0.3210144E+01 3,-1 46 3 -1 2.502610 -0.096518 -0.487419 Rho 0.2460806E+00 |GRAD(Rho)| 0.4113525E-15 GRAD(Rho)x 0.5166223E-16 GRAD(Rho)y 0.1196434E-17 GRAD(Rho)z 0.4080937E-15 Laplacian 0.8697653E+00 (-1/4)Del**2(Rho)) -0.2174413E+00 Diamond 0.3195300E+01 Metallicity 0.7656082E+01 Ellipticity 0.1676058E-02 Gb(Abramov) 0.4224190E+00 Vb(Abramov) -0.6273967E+00 Hb(Abramov) -0.2049777E+00 Ex_ueg -0.1138907E+00 Ec_ueg -0.1486046E-01 Delta_ex -0.1059047E+00 Delta_ec 0.1930200E-01 Delta_et -0.2686243E+00 Pxc 0.7664008E+01 Qxc -0.5486720E+01 3,-1 47 3 -1 -1.737932 0.541610 2.745807 Rho 0.3367632E+00 |GRAD(Rho)| 0.6692855E-15 GRAD(Rho)x 0.1642299E-15 GRAD(Rho)y -0.6146300E-15 GRAD(Rho)z -0.2078500E-15 Laplacian -0.1770079E+01 (-1/4)Del**2(Rho)) 0.4425198E+00 Diamond 0.6468207E+01 Metallicity -0.6345923E+01 Ellipticity 0.7139102E-02 Gb(Abramov) 0.1730196E+00 Vb(Abramov) -0.7885589E+00 Hb(Abramov) -0.6155394E+00 Ex_ueg -0.1730419E+00 Ec_ueg -0.2138563E-01 Delta_ex 0.1802014E+00 Delta_ec 0.6110501E-01 Delta_et -0.1483639E+01 Pxc 0.8091501E+01 Qxc 0.2949045E+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 27 21 33 34 36 35 31 22 41 42 24 23 43 46 29 37 45 44 40 38 25 47 39 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 19 20 18 1.940165 1.937689 1.935626 1.934441 1.727956 1.735474 2.379755 1.936332 1.735227 1.741518 2.311306 1.934187 1.740523 1.735560 2.324260 2.169445 1.667509 1.647883 1.657176 1.656945 0.975665 0.975659 0.980527 1.940797 1.938237 1.936242 1.934970 1.727971 1.735528 2.380169 1.936891 1.735284 1.741528 2.311646 1.934728 1.740533 1.735611 2.324636 2.238460 1.667508 1.648641 1.658018 1.657780 0.975908 0.975895 0.980687 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 28 20 20 21 21 18 18 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Mo W O W O O O O O O O Si O O O H H H -0.9423 -0.9434 2.2485 2.3635 -0.9665 2.3704 -0.7673 -0.7656 -0.7677 -0.6805 -0.7378 -0.7673 -1.1837 1.9956 -0.7895 -0.7907 -0.7995 0.3060 0.3083 0.3095 1.9500 1.9504 1.9829 2.1106 1.9479 2.1075 1.9713 1.9659 1.9706 1.9807 1.9833 1.9655 1.8845 2.3857 1.8586 1.8573 1.8581 0.5791 0.5936 0.5914 4.9590 4.9594 6.1076 6.1210 4.9821 6.1191 4.7588 4.7640 4.7601 4.6660 4.7200 4.7662 5.2709 7.0322 4.9001 4.9020 4.9090 0.1149 0.0981 0.0991 0.0332 0.0336 3.6609 3.3781 0.0364 3.3763 0.0372 0.0357 0.0370 0.0338 0.0345 0.0355 0.0284 0.5865 0.0307 0.0314 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0267 0.0000 14.0267 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 O O Mo W O W O O O O O O O Si O O O H H H -1.059372 -1.058647 3.089406 2.411614 -0.929423 2.414107 -0.806397 -0.809953 -0.807955 -0.961276 -0.965539 -0.812494 -1.120605 1.828624 -0.564996 -0.573192 -0.582068 0.084939 0.113621 0.109607 -0.853947 -0.849708 2.305629 1.919769 -0.755865 1.922966 -0.665937 -0.685941 -0.668281 -0.719210 -0.739280 -0.689349 -0.844455 1.411205 -0.737838 -0.754579 -0.758336 0.370980 0.405785 0.386393 -0.901288 -0.899603 2.327665 1.972477 -0.796754 1.968666 -0.662380 -0.684686 -0.666065 -0.696828 -0.774764 -0.690326 -0.879989 1.515846 -0.719819 -0.746528 -0.866191 0.467587 0.363022 0.369957 -3.01873402 3.24328008 6.31991987 7.71835526 -9.55863198 -6.22183106 -5.15008325 2.67332137 -2.30122361 6.88531061 -121.5038 134.1650 -34.1673 -129.5742 -2.4636 -153.5440 Apr15-2024 13:07:23 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 0 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Apr15-2024 13:07:24 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:07:25 Nodes: 1 Procs: 1 Apr15-2024 13:07:26 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 13:07:26 Nodes: 1 Procs: 1 Apr15-2024 13:07:27 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 13:07:28 Nodes: 1 Procs: 1 Apr15-2024 13:07:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 13:07:30 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -5.33730713 -5.56824593 -5.44015647 -5.60914775 -5.63767876 -5.64143876 -5.64158224 -5.64186422 -5.64198866 -5.64216117 -5.64235575 -5.64244707 -5.64249990 -5.64259632 -5.64261780 -5.64262517 -5.64264286 -5.64264235 -5.64263741 GEOMETRY CONVERGED