ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:45:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 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 Apr24-2024 11:45:00 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:45:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 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 Apr24-2024 11:45:00 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 0 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:45:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 0.04 0.74 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 Apr24-2024 11:45:00 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 0 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:45:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 1.26 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 Apr24-2024 11:45:00 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 0 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 11:45:03 Nodes: 1 Procs: 1 Apr24-2024 11:45:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:45:05 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) 0.42 0.02 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 Apr24-2024 11:45:00 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 0 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 11:45:03 Nodes: 1 Procs: 1 Apr24-2024 11:45:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 11:45:05 Nodes: 1 Procs: 1 Apr24-2024 11:45:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:45:07 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 611.7977000000001 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Delta_et -0.2710265E+00 Pxc 0.7625067E+01 Qxc -0.5567954E+01 3,-1 23 3 -1 -1.238065 -2.088568 -0.291055 Rho 0.2453477E+00 |GRAD(Rho)| 0.5723214E-15 GRAD(Rho)x 0.1859136E-15 GRAD(Rho)y 0.5130987E-15 GRAD(Rho)z -0.1723881E-15 Laplacian 0.8678882E+00 (-1/4)Del**2(Rho)) -0.2169720E+00 Diamond 0.3175885E+01 Metallicity 0.7634595E+01 Ellipticity 0.1259713E-02 Gb(Abramov) 0.4207303E+00 Vb(Abramov) -0.6244886E+00 Hb(Abramov) -0.2037583E+00 Ex_ueg -0.1134386E+00 Ec_ueg -0.1480957E-01 Delta_ex -0.1055881E+00 Delta_ec 0.1926739E-01 Delta_et -0.2680710E+00 Pxc 0.7659822E+01 Qxc -0.5480145E+01 3,-1 24 3 +1 -0.820125 0.207937 -0.615578 Rho 0.3130938E-01 |GRAD(Rho)| 0.1728076E-15 GRAD(Rho)x 0.8960856E-16 GRAD(Rho)y 0.1462052E-15 GRAD(Rho)z -0.2137348E-16 Laplacian 0.1211354E+00 (-1/4)Del**2(Rho)) -0.3028384E-01 Diamond 0.1845050E-01 Metallicity 0.1769292E+01 Ellipticity -0.2897326E+01 Gb(Abramov) 0.2911939E-01 Vb(Abramov) -0.2795494E-01 Hb(Abramov) 0.1164452E-02 Ex_ueg -0.7288156E-02 Ec_ueg -0.1411342E-02 Delta_ex -0.7750549E-02 Delta_ec 0.1602855E-02 Delta_et -0.1495662E-01 Pxc 0.5163989E+01 Qxc -0.4835465E+01 3,+1 25 3 -1 0.085555 0.012020 1.214482 Rho 0.1334520E+00 |GRAD(Rho)| 0.1324024E-14 GRAD(Rho)x 0.1000713E-15 GRAD(Rho)y 0.8449350E-16 GRAD(Rho)z 0.1317530E-14 Laplacian 0.7028616E+00 (-1/4)Del**2(Rho)) -0.1757154E+00 Diamond 0.1492796E+01 Metallicity 0.3416789E+01 Ellipticity 0.5863576E-02 Gb(Abramov) 0.2172074E+00 Vb(Abramov) -0.2586993E+00 Hb(Abramov) -0.4149196E-01 Ex_ueg -0.5036764E-01 Ec_ueg -0.7392772E-02 Delta_ex -0.7632825E-01 Delta_ec 0.2365100E-01 Delta_et -0.3196916E+00 Pxc 0.6813093E+01 Qxc -0.3227274E+01 3,-1 26 3 -1 -0.552832 -0.000936 2.144246 Rho 0.1384196E+00 |GRAD(Rho)| 0.2088033E-14 GRAD(Rho)x 0.1903560E-14 GRAD(Rho)y 0.1983961E-15 GRAD(Rho)z -0.8348535E-15 Laplacian 0.7070200E+00 (-1/4)Del**2(Rho)) -0.1767550E+00 Diamond 0.1580492E+01 Metallicity 0.3610028E+01 Ellipticity 0.9229893E-01 Gb(Abramov) 0.2241851E+00 Vb(Abramov) -0.2716152E+00 Hb(Abramov) -0.4743009E-01 Ex_ueg -0.5288287E-01 Ec_ueg -0.7706372E-02 Delta_ex -0.7754966E-01 Delta_ec 0.2382984E-01 Delta_et -0.3248644E+00 Pxc 0.6862227E+01 Qxc -0.3254309E+01 3,-1 27 3 -1 -0.370818 0.796169 -0.396305 Rho 0.4915788E-01 |GRAD(Rho)| 0.9015880E-16 GRAD(Rho)x -0.3106896E-16 GRAD(Rho)y 0.7608685E-16 GRAD(Rho)z 0.3706913E-16 Laplacian 0.1934986E+00 (-1/4)Del**2(Rho)) -0.4837465E-01 Diamond 0.9387415E-01 Metallicity 0.2349221E+01 Ellipticity 0.1320141E-01 Gb(Abramov) 0.5119022E-01 Vb(Abramov) -0.5400579E-01 Hb(Abramov) -0.2815574E-02 Ex_ueg -0.1329972E-01 Ec_ueg -0.2368377E-02 Delta_ex -0.1577228E-01 Delta_ec 0.5610646E-02 Delta_et -0.5885895E-01 Pxc 0.5615541E+01 Qxc -0.2811134E+01 3,-1 28 3 +1 -0.280909 1.442356 1.033787 Rho 0.1046166E-01 |GRAD(Rho)| 0.1111896E-16 GRAD(Rho)x -0.8946362E-17 GRAD(Rho)y 0.6126589E-17 GRAD(Rho)z 0.2461478E-17 Laplacian 0.4067198E-01 (-1/4)Del**2(Rho)) -0.1016800E-01 Diamond 0.1353392E-02 Metallicity 0.8478496E+00 Ellipticity -0.1472474E+01 Gb(Abramov) 0.8215486E-02 Vb(Abramov) -0.6262976E-02 Hb(Abramov) 0.1952510E-02 Ex_ueg -0.1689867E-02 Ec_ueg -0.3890278E-03 Delta_ex -0.1929539E-02 Delta_ec 0.5297161E-03 Delta_et -0.3838629E-02 Pxc 0.4343820E+01 Qxc -0.3642590E+01 3,+1 29 3 -1 2.498490 -0.148330 -1.960911 Rho 0.2305739E+00 |GRAD(Rho)| 0.7546976E-15 GRAD(Rho)x 0.7762888E-16 GRAD(Rho)y -0.4217208E-16 GRAD(Rho)z -0.7495090E-15 Laplacian 0.8582970E+00 (-1/4)Del**2(Rho)) -0.2145743E+00 Diamond 0.2871972E+01 Metallicity 0.6960801E+01 Ellipticity 0.2198750E-01 Gb(Abramov) 0.3919843E+00 Vb(Abramov) -0.5693943E+00 Hb(Abramov) -0.1774100E+00 Ex_ueg -0.1044236E+00 Ec_ueg -0.1378995E-01 Delta_ex -0.1025065E+00 Delta_ec 0.1897760E-01 Delta_et -0.2615886E+00 Pxc 0.7572442E+01 Qxc -0.5401447E+01 3,-1 30 3 -1 -1.459370 -0.705250 -1.201153 Rho 0.1436073E+00 |GRAD(Rho)| 0.3327256E-12 GRAD(Rho)x -0.1549497E-12 GRAD(Rho)y 0.2907488E-12 GRAD(Rho)z -0.4649822E-13 Laplacian 0.5499708E+00 (-1/4)Del**2(Rho)) -0.1374927E+00 Diamond 0.1061487E+01 Metallicity 0.4934400E+01 Ellipticity 0.5107733E-01 Gb(Abramov) 0.2047358E+00 Vb(Abramov) -0.2719789E+00 Hb(Abramov) -0.6724310E-01 Ex_ueg -0.5554186E-01 Ec_ueg -0.8035553E-02 Delta_ex -0.5847441E-01 Delta_ec 0.1417603E-01 Delta_et -0.1876949E+00 Pxc 0.6912014E+01 Qxc -0.4124879E+01 3,-1 31 3 -1 1.428565 0.763623 -1.402745 Rho 0.1327910E+00 |GRAD(Rho)| 0.3397722E-14 GRAD(Rho)x -0.2833501E-14 GRAD(Rho)y 0.1874043E-14 GRAD(Rho)z 0.6122693E-16 Laplacian 0.5065476E+00 (-1/4)Del**2(Rho)) -0.1266369E+00 Diamond 0.8830552E+00 Metallicity 0.4701908E+01 Ellipticity 0.4652325E-01 Gb(Abramov) 0.1836638E+00 Vb(Abramov) -0.2406907E+00 Hb(Abramov) -0.5702688E-01 Ex_ueg -0.5003532E-01 Ec_ueg -0.7351170E-02 Delta_ex -0.5276290E-01 Delta_ec 0.1316352E-01 Delta_et -0.1719262E+00 Pxc 0.6806444E+01 Qxc -0.4008266E+01 3,-1 32 3 -1 -1.727028 0.500959 2.806762 Rho 0.3369584E+00 |GRAD(Rho)| 0.4271435E-15 GRAD(Rho)x 0.7591025E-16 GRAD(Rho)y 0.2188369E-15 GRAD(Rho)z 0.3588866E-15 Laplacian -0.1769456E+01 (-1/4)Del**2(Rho)) 0.4423640E+00 Diamond 0.6469729E+01 Metallicity -0.6354294E+01 Ellipticity 0.7332896E-02 Gb(Abramov) 0.1735758E+00 Vb(Abramov) -0.7895156E+00 Hb(Abramov) -0.6159398E+00 Ex_ueg -0.1731757E+00 Ec_ueg -0.2140018E-01 Delta_ex 0.1801811E+00 Delta_ec 0.6107951E-01 Delta_et -0.1483387E+01 Pxc 0.8092253E+01 Qxc 0.2949943E+01 3,-1 33 3 -1 -1.396091 0.827450 -1.212641 Rho 0.1353677E+00 |GRAD(Rho)| 0.4447258E-15 GRAD(Rho)x 0.3396467E-15 GRAD(Rho)y 0.2818248E-15 GRAD(Rho)z 0.5473527E-16 Laplacian 0.5117135E+00 (-1/4)Del**2(Rho)) -0.1279284E+00 Diamond 0.9112378E+00 Metallicity 0.4805934E+01 Ellipticity 0.5321698E-01 Gb(Abramov) 0.1877548E+00 Vb(Abramov) -0.2475813E+00 Hb(Abramov) -0.5982644E-01 Ex_ueg -0.5133398E-01 Ec_ueg -0.7513520E-02 Delta_ex -0.5353093E-01 Delta_ec 0.1320237E-01 Delta_et -0.1728847E+00 Pxc 0.6832215E+01 Qxc -0.4054646E+01 3,-1 34 3 -1 -1.008602 2.146194 -0.291799 Rho 0.2284963E+00 |GRAD(Rho)| 0.1301723E-15 GRAD(Rho)x -0.2804018E-16 GRAD(Rho)y 0.1267974E-15 GRAD(Rho)z -0.8998878E-17 Laplacian 0.7950155E+00 (-1/4)Del**2(Rho)) -0.1987539E+00 Diamond 0.2695754E+01 Metallicity 0.7402351E+01 Ellipticity 0.3263252E-02 Gb(Abramov) 0.3777102E+00 Vb(Abramov) -0.5566666E+00 Hb(Abramov) -0.1789564E+00 Ex_ueg -0.1031709E+00 Ec_ueg -0.1364752E-01 Delta_ex -0.9509103E-01 Delta_ec 0.1827783E-01 Delta_et -0.2545861E+00 Pxc 0.7559682E+01 Qxc -0.5202533E+01 3,-1 35 3 -1 -0.237009 2.232157 1.319599 Rho 0.1715258E-01 |GRAD(Rho)| 0.1572971E-15 GRAD(Rho)x -0.1354768E-15 GRAD(Rho)y -0.2883787E-16 GRAD(Rho)z -0.7454388E-16 Laplacian 0.6370208E-01 (-1/4)Del**2(Rho)) -0.1592552E-01 Diamond 0.1052074E-01 Metallicity 0.1234076E+01 Ellipticity 0.1458048E+00 Gb(Abramov) 0.1389256E-01 Vb(Abramov) -0.1185961E-01 Hb(Abramov) 0.2032957E-02 Ex_ueg -0.3267063E-02 Ec_ueg -0.7023658E-03 Delta_ex -0.4584494E-02 Delta_ec 0.2861290E-02 Delta_et -0.2217761E-01 Pxc 0.4651513E+01 Qxc -0.1602247E+01 3,-1 36 3 +1 0.612108 -0.729941 -0.691525 Rho 0.3125938E-01 |GRAD(Rho)| 0.3697274E-16 GRAD(Rho)x 0.2007451E-16 GRAD(Rho)y -0.1347668E-16 GRAD(Rho)z -0.2797100E-16 Laplacian 0.1213465E+00 (-1/4)Del**2(Rho)) -0.3033663E-01 Diamond 0.1843334E-01 Metallicity 0.1761516E+01 Ellipticity -0.2869735E+01 Gb(Abramov) 0.2913083E-01 Vb(Abramov) -0.2792503E-01 Hb(Abramov) 0.1205801E-02 Ex_ueg -0.7272643E-02 Ec_ueg -0.1408749E-02 Delta_ex -0.7759912E-02 Delta_ec 0.1604438E-02 Delta_et -0.1496653E-01 Pxc 0.5162484E+01 Qxc -0.4836528E+01 3,+1 37 3 -1 0.982708 -0.075312 -0.464674 Rho 0.5042810E-01 |GRAD(Rho)| 0.5379257E-16 GRAD(Rho)x 0.5045140E-16 GRAD(Rho)y -0.3297023E-17 GRAD(Rho)z 0.1836918E-16 Laplacian 0.2016599E+00 (-1/4)Del**2(Rho)) -0.5041498E-01 Diamond 0.1022714E+00 Metallicity 0.2352058E+01 Ellipticity 0.1084479E-01 Gb(Abramov) 0.5337314E-01 Vb(Abramov) -0.5633131E-01 Hb(Abramov) -0.2958163E-02 Ex_ueg -0.1375990E-01 Ec_ueg -0.2438552E-02 Delta_ex -0.1658592E-01 Delta_ec 0.5921000E-02 Delta_et -0.6254934E-01 Pxc 0.5642652E+01 Qxc -0.2801203E+01 3,-1 38 3 +1 0.516072 0.703790 -0.708014 Rho 0.2903661E-01 |GRAD(Rho)| 0.2144194E-16 GRAD(Rho)x 0.9052403E-17 GRAD(Rho)y -0.6516942E-17 GRAD(Rho)z 0.1831230E-16 Laplacian 0.1118789E+00 (-1/4)Del**2(Rho)) -0.2796972E-01 Diamond 0.1768501E-01 Metallicity 0.1689565E+01 Ellipticity -0.6613013E+01 Gb(Abramov) 0.2652259E-01 Vb(Abramov) -0.2507546E-01 Hb(Abramov) 0.1447131E-02 Ex_ueg -0.6591428E-02 Ec_ueg -0.1294022E-02 Delta_ex -0.7216964E-02 Delta_ec 0.1851186E-02 Delta_et -0.1694778E-01 Pxc 0.5093753E+01 Qxc -0.3898562E+01 3,+1 39 3 -1 0.124558 1.605575 -1.336491 Rho 0.1395788E+00 |GRAD(Rho)| 0.2743151E-15 GRAD(Rho)x -0.2503965E-15 GRAD(Rho)y 0.2940051E-16 GRAD(Rho)z 0.1081017E-15 Laplacian 0.5295434E+00 (-1/4)Del**2(Rho)) -0.1323858E+00 Diamond 0.9817176E+00 Metallicity 0.4887396E+01 Ellipticity 0.4729621E-01 Gb(Abramov) 0.1960943E+00 Vb(Abramov) -0.2598027E+00 Hb(Abramov) -0.6370840E-01 Ex_ueg -0.5347422E-01 Ec_ueg -0.7779784E-02 Delta_ex -0.5584774E-01 Delta_ec 0.1362704E-01 Delta_et -0.1794153E+00 Pxc 0.6873484E+01 Qxc -0.4098303E+01 3,-1 40 3 -1 1.373235 -0.960695 -1.355368 Rho 0.1339977E+00 |GRAD(Rho)| 0.5011123E-13 GRAD(Rho)x -0.2247918E-13 GRAD(Rho)y 0.1335005E-13 GRAD(Rho)z 0.4275042E-13 Laplacian 0.5085679E+00 (-1/4)Del**2(Rho)) -0.1271420E+00 Diamond 0.8947223E+00 Metallicity 0.4754372E+01 Ellipticity 0.5243109E-01 Gb(Abramov) 0.1855080E+00 Vb(Abramov) -0.2438740E+00 Hb(Abramov) -0.5836603E-01 Ex_ueg -0.5064246E-01 Ec_ueg -0.7427146E-02 Delta_ex -0.5307168E-01 Delta_ec 0.1315534E-01 Delta_et -0.1720009E+00 Pxc 0.6818563E+01 Qxc -0.4034232E+01 3,-1 41 3 -1 0.020669 -1.661537 -1.278069 Rho 0.1468257E+00 |GRAD(Rho)| 0.4383954E-09 GRAD(Rho)x 0.4275584E-09 GRAD(Rho)y -0.2426420E-10 GRAD(Rho)z -0.9378456E-10 Laplacian 0.5612591E+00 (-1/4)Del**2(Rho)) -0.1403148E+00 Diamond 0.1113332E+01 Metallicity 0.5017106E+01 Ellipticity 0.5092989E-01 Gb(Abramov) 0.2108722E+00 Vb(Abramov) -0.2814296E+00 Hb(Abramov) -0.7055743E-01 Ex_ueg -0.5720771E-01 Ec_ueg -0.8240625E-02 Delta_ex -0.6000739E-01 Delta_ec 0.1440369E-01 Delta_et -0.1913602E+00 Pxc 0.6942157E+01 Qxc -0.4166114E+01 3,-1 42 3 -1 0.752980 -1.476362 3.117376 Rho 0.3369429E+00 |GRAD(Rho)| 0.1109536E-14 GRAD(Rho)x 0.3410324E-16 GRAD(Rho)y 0.1030865E-14 GRAD(Rho)z -0.4089314E-15 Laplacian -0.1775990E+01 (-1/4)Del**2(Rho)) 0.4439975E+00 Diamond 0.6478363E+01 Metallicity -0.6330428E+01 Ellipticity 0.7091023E-02 Gb(Abramov) 0.1724507E+00 Vb(Abramov) -0.7888989E+00 Hb(Abramov) -0.6164482E+00 Ex_ueg -0.1731650E+00 Ec_ueg -0.2139902E-01 Delta_ex 0.1808936E+00 Delta_ec 0.6121498E-01 Delta_et -0.1486994E+01 Pxc 0.8092193E+01 Qxc 0.2955055E+01 3,-1 43 3 -1 -1.196419 2.232232 -1.751423 Rho 0.2315004E+00 |GRAD(Rho)| 0.6397998E-15 GRAD(Rho)x 0.2803205E-15 GRAD(Rho)y -0.1902233E-15 GRAD(Rho)z 0.5427516E-15 Laplacian 0.8588881E+00 (-1/4)Del**2(Rho)) -0.2147220E+00 Diamond 0.2888339E+01 Metallicity 0.7002659E+01 Ellipticity 0.1850815E-01 Gb(Abramov) 0.3937522E+00 Vb(Abramov) -0.5727824E+00 Hb(Abramov) -0.1790302E+00 Ex_ueg -0.1049834E+00 Ec_ueg -0.1385354E-01 Delta_ex -0.1026870E+00 Delta_ec 0.1897323E-01 Delta_et -0.2615905E+00 Pxc 0.7578094E+01 Qxc -0.5412206E+01 3,-1 44 3 -1 0.461525 -0.454073 2.156595 Rho 0.1416684E+00 |GRAD(Rho)| 0.5544528E-15 GRAD(Rho)x -0.3231908E-15 GRAD(Rho)y 0.4252594E-15 GRAD(Rho)z -0.1487282E-15 Laplacian 0.7311243E+00 (-1/4)Del**2(Rho)) -0.1827811E+00 Diamond 0.1701365E+01 Metallicity 0.3628637E+01 Ellipticity 0.8859002E-01 Gb(Abramov) 0.2323951E+00 Vb(Abramov) -0.2820090E+00 Hb(Abramov) -0.4961399E-01 Ex_ueg -0.5454424E-01 Ec_ueg -0.7912322E-02 Delta_ex -0.8084358E-01 Delta_ec 0.2491734E-01 Delta_et -0.3419282E+00 Pxc 0.6893583E+01 Qxc -0.3244470E+01 3,-1 45 3 -1 0.345386 0.657495 2.084072 Rho 0.1391362E+00 |GRAD(Rho)| 0.4782388E-15 GRAD(Rho)x -0.4292341E-16 GRAD(Rho)y -0.4755451E-15 GRAD(Rho)z -0.2696045E-16 Laplacian 0.7069919E+00 (-1/4)Del**2(Rho)) -0.1767480E+00 Diamond 0.1588424E+01 Metallicity 0.3641377E+01 Ellipticity 0.8389649E-01 Gb(Abramov) 0.2250997E+00 Vb(Abramov) -0.2734513E+00 Hb(Abramov) -0.4835167E-01 Ex_ueg -0.5324824E-01 Ec_ueg -0.7751744E-02 Delta_ex -0.7761778E-01 Delta_ec 0.2376600E-01 Delta_et -0.3242750E+00 Pxc 0.6869195E+01 Qxc -0.3265916E+01 3,-1 46 3 -1 2.494345 -0.105970 -0.495052 Rho 0.2358570E+00 |GRAD(Rho)| 0.3676833E-15 GRAD(Rho)x 0.2870425E-15 GRAD(Rho)y 0.3997572E-17 GRAD(Rho)z 0.2297424E-15 Laplacian 0.8137131E+00 (-1/4)Del**2(Rho)) -0.2034283E+00 Diamond 0.2874149E+01 Metallicity 0.7624707E+01 Ellipticity 0.5779292E-02 Gb(Abramov) 0.3941323E+00 Vb(Abramov) -0.5848364E+00 Hb(Abramov) -0.1907041E+00 Ex_ueg -0.1076259E+00 Ec_ueg -0.1415319E-01 Delta_ex -0.9817229E-01 Delta_ec 0.1861262E-01 Delta_et -0.2600051E+00 Pxc 0.7604356E+01 Qxc -0.5274501E+01 3,-1 47 3 -1 0.409452 2.074289 2.020449 Rho 0.3326603E+00 |GRAD(Rho)| 0.1134830E-14 GRAD(Rho)x 0.5697237E-15 GRAD(Rho)y -0.8511317E-15 GRAD(Rho)z 0.4887007E-15 Laplacian -0.1729212E+01 (-1/4)Del**2(Rho)) 0.4323031E+00 Diamond 0.6233039E+01 Metallicity -0.6364533E+01 Ellipticity 0.6186499E-02 Gb(Abramov) 0.1703658E+00 Vb(Abramov) -0.7730347E+00 Hb(Abramov) -0.6026689E+00 Ex_ueg -0.1702366E+00 Ec_ueg -0.2108052E-01 Delta_ex 0.1751787E+00 Delta_ec 0.5972943E-01 Delta_et -0.1442844E+01 Pxc 0.8075544E+01 Qxc 0.2932870E+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 33 30 39 31 43 34 27 41 23 22 21 40 29 46 37 35 25 44 26 45 42 32 47 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 1.940254 1.940071 1.927212 1.946752 1.729912 1.737674 2.377200 1.931294 1.736543 1.743768 2.294503 1.944000 1.731357 1.725371 2.359662 2.127356 1.662760 1.649406 1.658645 1.658296 0.975676 0.975567 0.981390 1.940874 1.940617 1.927777 1.947358 1.729926 1.737728 2.377623 1.931813 1.736599 1.743776 2.294846 1.944617 1.731372 1.725428 2.360131 2.184764 1.662760 1.650171 1.659462 1.659072 0.975915 0.975800 0.981540 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 27 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 Mo O O O O O O O Si O O O H H H -0.9430 -0.9300 2.2349 2.3511 -0.9427 2.2310 -0.7712 -0.6864 -0.6952 -0.6861 -0.7437 -0.7718 -1.1753 1.9949 -0.7918 -0.7921 -0.8036 0.3049 0.3080 0.3082 1.9504 1.9523 1.9709 2.1152 1.9504 1.9695 1.9708 1.9786 1.9839 1.9797 1.9821 1.9645 1.8851 2.3844 1.8592 1.8573 1.8581 0.5780 0.5938 0.5925 4.9595 4.9468 6.1214 6.1247 4.9586 6.1163 4.7634 4.6745 4.6764 4.6730 4.7274 4.7721 5.2625 7.0338 4.9019 4.9034 4.9131 0.1171 0.0982 0.0993 0.0332 0.0309 3.6728 3.3822 0.0337 3.6832 0.0370 0.0332 0.0349 0.0335 0.0342 0.0352 0.0277 0.5870 0.0308 0.0314 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0268 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 O O Mo W O Mo O O O O O O O Si O O O H H H -1.062112 -1.191033 3.088096 2.407819 -1.059115 3.087261 -0.811245 -0.968242 -0.973600 -0.966795 -0.969150 -0.818124 -1.167509 1.826813 -0.566299 -0.574523 -0.584884 0.081571 0.112344 0.108727 -0.858181 -0.952712 2.305722 1.918251 -0.858500 2.314249 -0.666499 -0.731357 -0.722183 -0.722411 -0.742378 -0.693397 -0.911665 1.411791 -0.736773 -0.755051 -0.760563 0.368162 0.404577 0.388919 -0.915800 -1.008426 2.335988 1.976442 -0.906704 2.334437 -0.662187 -0.713725 -0.720595 -0.698840 -0.779051 -0.692514 -0.924864 1.510366 -0.724671 -0.749974 -0.851040 0.454168 0.365611 0.371380 -1.34791562 3.08751354 6.21494911 7.06931459 -6.58810855 -6.53568243 -7.46370856 -0.68578247 -2.31549026 7.27389102 -115.5955 135.1324 -44.5503 -124.7465 -2.3950 -152.1549 Apr24-2024 11:45:00 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 0 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Apr24-2024 11:45:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Apr24-2024 11:45:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 11:45:03 Nodes: 1 Procs: 1 Apr24-2024 11:45:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 11:45:05 Nodes: 1 Procs: 1 Apr24-2024 11:45:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 11:45:07 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -5.29223243 -5.51467575 -5.43292520 -5.56830435 -5.58801762 -5.59045707 -5.59060900 -5.59079708 -5.59105947 -5.59113575 -5.59140522 -5.59145042 -5.59154994 -5.59156807 -5.59156552 -5.59157743 -5.59159083 GEOMETRY CONVERGED