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) 1.36 0.04 2.99 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) 1.43 0.07 1.72 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 15:28:27 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.43 0.07 2.70 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 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:40 Arsenic (TZP, 3p frozen) c1-25 c1-25 c1-25 c1-25 c1-25 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.91 0.03 1.14 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 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:01 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 746.5338000000004 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-2.996 -2.332 -2.070 -2.013 -1.879 -1.432 -1.329 -0.948 -0.778 A A A A A A A A A A A A A A A A A A A A 0.00000000022778 0.00018401510735 0.00011357643758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 42 33 -2.019008 0.155146 -1.374620 1.126109 1.668599 -1.411833 0.898627 -1.812129 -1.369642 -1.697099 -2.504639 0.174694 2.771407 -0.201420 -2.609500 3.028155 -0.200207 0.163686 -1.223301 2.492836 -2.614502 -1.314810 2.734354 0.159284 -1.540096 -2.290099 -2.595691 0.008291 0.015416 0.003329 0.720376 -1.503962 2.462327 -1.663987 0.097513 2.467509 0.915641 1.362178 2.494695 -0.811773 1.663930 -1.118107 1.847540 -0.129090 -1.113783 -1.038215 -1.536135 -1.098281 -0.007957 -0.012190 2.237336 1 3 -3 -2.019008 0.155146 -1.374620 Rho 0.3190245E+03 3,-3 2 3 -3 1.126109 1.668599 -1.411833 Rho 0.3189696E+03 3,-3 3 3 -3 0.898627 -1.812129 -1.369642 Rho 0.3190241E+03 3,-3 4 3 -3 -1.697099 -2.504639 0.174694 Rho 0.3194646E+03 3,-3 5 3 -3 2.771407 -0.201420 -2.609500 Rho 0.3192690E+03 3,-3 6 3 -3 3.028155 -0.200207 0.163686 Rho 0.3193228E+03 3,-3 7 3 -3 -1.223301 2.492836 -2.614502 Rho 0.3192690E+03 3,-3 8 3 -3 -1.314810 2.734354 0.159284 Rho 0.3193229E+03 3,-3 9 3 -3 -1.540096 -2.290099 -2.595691 Rho 0.3194088E+03 3,-3 10 3 -3 0.008291 0.015416 0.003329 Rho 0.3190361E+03 3,-3 11 3 -3 0.720376 -1.503962 2.462327 Rho 0.3192477E+03 3,-3 12 3 -3 -1.663987 0.097513 2.467509 Rho 0.3192478E+03 3,-3 13 3 -3 0.915641 1.362178 2.494695 Rho 0.3192492E+03 3,-3 14 3 -3 -0.811773 1.663930 -1.118107 Rho 0.4361415E+07 3,-3 15 3 -3 1.847540 -0.129090 -1.113783 Rho 0.4361415E+07 3,-3 16 3 -3 -1.038215 -1.536135 -1.098281 Rho 0.1240646E+06 3,-3 17 3 -3 -0.007957 -0.012190 2.237336 Rho 0.4276173E+05 3,-3 18 3 -1 -1.540345 -0.638462 -1.234399 Rho 0.1268905E+00 |GRAD(Rho)| 0.3415381E-15 GRAD(Rho)x -0.1170871E-15 GRAD(Rho)y -0.3180100E-15 GRAD(Rho)z 0.4252614E-16 Laplacian 0.4557343E+00 (-1/4)Del**2(Rho)) -0.1139336E+00 Diamond 0.7552576E+00 Metallicity 0.4844885E+01 Ellipticity 0.7462187E-01 Gb(Abramov) 0.1679549E+00 Vb(Abramov) -0.2219762E+00 Hb(Abramov) -0.5402133E-01 Ex_ueg -0.4709311E-01 Ec_ueg -0.6981033E-02 Delta_ex -0.4698971E-01 Delta_ec 0.1203955E-01 Delta_et -0.1562183E+00 Pxc 0.6745866E+01 Qxc -0.3902947E+01 3,-1 19 3 -1 -1.442224 0.854613 -1.245765 Rho 0.1430427E+00 |GRAD(Rho)| 0.3733969E-14 GRAD(Rho)x -0.1256265E-14 GRAD(Rho)y -0.3514021E-14 GRAD(Rho)z -0.1264044E-15 Laplacian 0.5230747E+00 (-1/4)Del**2(Rho)) -0.1307687E+00 Diamond 0.1011333E+01 Metallicity 0.5154172E+01 Ellipticity 0.7332193E-01 Gb(Abramov) 0.1995132E+00 Vb(Abramov) -0.2682576E+00 Hb(Abramov) -0.6874447E-01 Ex_ueg -0.5525089E-01 Ec_ueg -0.7999644E-02 Delta_ex -0.5563054E-01 Delta_ec 0.1361937E-01 Delta_et -0.1804840E+00 Pxc 0.6906669E+01 Qxc -0.4084663E+01 3,-1 20 3 +1 0.528667 0.782901 -0.791613 Rho 0.4163140E-01 |GRAD(Rho)| 0.2090782E-14 GRAD(Rho)x -0.3820288E-15 GRAD(Rho)y 0.6244645E-15 GRAD(Rho)z -0.1958435E-14 Laplacian 0.1619863E+00 (-1/4)Del**2(Rho)) -0.4049657E-01 Diamond 0.3520086E-01 Metallicity 0.2127339E+01 Ellipticity -0.3951112E+01 Gb(Abramov) 0.4135603E-01 Vb(Abramov) -0.4221550E-01 Hb(Abramov) -0.8594645E-03 Ex_ueg -0.1065646E-01 Ec_ueg -0.1957798E-02 Delta_ex -0.1115106E-01 Delta_ec 0.2002307E-02 Delta_et -0.1971187E-01 Pxc 0.5443085E+01 Qxc -0.5569105E+01 3,+1 21 3 -1 -0.000601 0.000451 1.129913 Rho 0.5642206E-01 |GRAD(Rho)| 0.1185728E-14 GRAD(Rho)x 0.1139981E-14 GRAD(Rho)y 0.3252014E-15 GRAD(Rho)z -0.2526191E-16 Laplacian 0.1163263E+00 (-1/4)Del**2(Rho)) -0.2908156E-01 Diamond 0.6080468E-01 Metallicity 0.4916813E+01 Ellipticity 0.2109831E-02 Gb(Abramov) 0.4321914E-01 Vb(Abramov) -0.5735672E-01 Hb(Abramov) -0.1413758E-01 Ex_ueg -0.1598271E-01 Ec_ueg -0.2772821E-02 Delta_ex -0.9553332E-02 Delta_ec 0.2893520E-02 Delta_et -0.3125491E-01 Pxc 0.5764061E+01 Qxc -0.3301629E+01 3,-1 22 3 -1 -1.303788 -1.935252 -1.900783 Rho 0.2197548E+00 |GRAD(Rho)| 0.1984887E-13 GRAD(Rho)x 0.1870387E-13 GRAD(Rho)y 0.1852522E-14 GRAD(Rho)z 0.6380530E-14 Laplacian 0.8399815E+00 (-1/4)Del**2(Rho)) -0.2099954E+00 Diamond 0.2645894E+01 Metallicity 0.6565091E+01 Ellipticity 0.3645029E-01 Gb(Abramov) 0.3697700E+00 Vb(Abramov) -0.5295446E+00 Hb(Abramov) -0.1597746E+00 Ex_ueg -0.9794213E-01 Ec_ueg -0.1305086E-01 Delta_ex -0.9903345E-01 Delta_ec 0.1875919E-01 Delta_et -0.2577101E+00 Pxc 0.7504650E+01 Qxc -0.5279197E+01 3,-1 23 3 -1 -1.392111 -2.056407 -0.416745 Rho 0.2324910E+00 |GRAD(Rho)| 0.1146615E-15 GRAD(Rho)x -0.1124860E-16 GRAD(Rho)y 0.6684106E-16 GRAD(Rho)z 0.9248245E-16 Laplacian 0.8075592E+00 (-1/4)Del**2(Rho)) -0.2018898E+00 Diamond 0.2792987E+01 Metallicity 0.7500942E+01 Ellipticity 0.6359640E-02 Gb(Abramov) 0.3869872E+00 Vb(Abramov) -0.5720845E+00 Hb(Abramov) -0.1850974E+00 Ex_ueg -0.1055828E+00 Ec_ueg -0.1392158E-01 Delta_ex -0.9700911E-01 Delta_ec 0.1844436E-01 Delta_et -0.2570291E+00 Pxc 0.7584111E+01 Qxc -0.5259553E+01 3,-1 24 3 -1 0.885414 -0.053285 -0.532623 Rho 0.8817001E-01 |GRAD(Rho)| 0.2618451E-16 GRAD(Rho)x -0.2394393E-16 GRAD(Rho)y -0.7915311E-17 GRAD(Rho)z 0.7047314E-17 Laplacian 0.3341253E+00 (-1/4)Del**2(Rho)) -0.8353134E-01 Diamond 0.3449316E+00 Metallicity 0.3602234E+01 Ellipticity 0.4962886E-01 Gb(Abramov) 0.1058375E+00 Vb(Abramov) -0.1281436E+00 Hb(Abramov) -0.2230612E-01 Ex_ueg -0.2898319E-01 Ec_ueg -0.4614191E-02 Delta_ex -0.3138564E-01 Delta_ec 0.9140771E-02 Delta_et -0.1102144E+00 Pxc 0.6281316E+01 Qxc -0.3433588E+01 3,-1 25 3 +1 -0.942594 -0.030960 -0.777742 Rho 0.4001902E-01 |GRAD(Rho)| 0.9861612E-12 GRAD(Rho)x 0.6317081E-13 GRAD(Rho)y 0.9637642E-12 GRAD(Rho)z -0.1992029E-12 Laplacian 0.1556868E+00 (-1/4)Del**2(Rho)) -0.3892170E-01 Diamond 0.3130156E-01 Metallicity 0.2072393E+01 Ellipticity -0.3203499E+01 Gb(Abramov) 0.3939131E-01 Vb(Abramov) -0.3986092E-01 Hb(Abramov) -0.4696097E-03 Ex_ueg -0.1010975E-01 Ec_ueg -0.1871087E-02 Delta_ex -0.1055548E-01 Delta_ec 0.1849639E-02 Delta_et -0.1806264E-01 Pxc 0.5403142E+01 Qxc -0.5706776E+01 3,+1 26 3 -1 -0.492496 -0.727081 -0.532262 Rho 0.8146883E-01 |GRAD(Rho)| 0.2617080E-14 GRAD(Rho)x -0.1364514E-14 GRAD(Rho)y -0.1974602E-14 GRAD(Rho)z -0.1043148E-14 Laplacian 0.3022548E+00 (-1/4)Del**2(Rho)) -0.7556370E-01 Diamond 0.2825883E+00 Metallicity 0.3490539E+01 Ellipticity 0.5333457E-01 Gb(Abramov) 0.9433547E-01 Vb(Abramov) -0.1131072E+00 Hb(Abramov) -0.1877177E-01 Ex_ueg -0.2608397E-01 Ec_ueg -0.4216926E-02 Delta_ex -0.2785756E-01 Delta_ec 0.8370807E-02 Delta_et -0.9922415E-01 Pxc 0.6185542E+01 Qxc -0.3327942E+01 3,-1 27 3 +1 0.321505 -0.884645 -0.775029 Rho 0.4006826E-01 |GRAD(Rho)| 0.5223291E-16 GRAD(Rho)x 0.3954507E-17 GRAD(Rho)y -0.3568251E-16 GRAD(Rho)z -0.3793939E-16 Laplacian 0.1562593E+00 (-1/4)Del**2(Rho)) -0.3906482E-01 Diamond 0.3158190E-01 Metallicity 0.2069037E+01 Ellipticity -0.3229734E+01 Gb(Abramov) 0.3951430E-01 Vb(Abramov) -0.3996379E-01 Hb(Abramov) -0.4494846E-03 Ex_ueg -0.1012634E-01 Ec_ueg -0.1873728E-02 Delta_ex -0.1060447E-01 Delta_ec 0.1867961E-02 Delta_et -0.1824874E-01 Pxc 0.5404380E+01 Qxc -0.5677029E+01 3,+1 28 3 -1 -0.017165 -1.665489 -1.231755 Rho 0.1267047E+00 |GRAD(Rho)| 0.1608820E-12 GRAD(Rho)x 0.1161886E-12 GRAD(Rho)y 0.4367456E-13 GRAD(Rho)z 0.1023511E-12 Laplacian 0.4549489E+00 (-1/4)Del**2(Rho)) -0.1137372E+00 Diamond 0.7527620E+00 Metallicity 0.4841408E+01 Ellipticity 0.7482550E-01 Gb(Abramov) 0.1675996E+00 Vb(Abramov) -0.2214619E+00 Hb(Abramov) -0.5386232E-01 Ex_ueg -0.4700117E-01 Ec_ueg -0.6969413E-02 Delta_ex -0.4689387E-01 Delta_ec 0.1202593E-01 Delta_et -0.1560090E+00 Pxc 0.6743921E+01 Qxc -0.3899395E+01 3,-1 29 3 -1 -0.382656 0.801482 -0.534681 Rho 0.8835127E-01 |GRAD(Rho)| 0.9351225E-16 GRAD(Rho)x -0.4704929E-16 GRAD(Rho)y -0.7625329E-16 GRAD(Rho)z -0.2676455E-16 Laplacian 0.3350224E+00 (-1/4)Del**2(Rho)) -0.8375559E-01 Diamond 0.3467718E+00 Metallicity 0.3604906E+01 Ellipticity 0.4983490E-01 Gb(Abramov) 0.1061589E+00 Vb(Abramov) -0.1285622E+00 Hb(Abramov) -0.2240331E-01 Ex_ueg -0.2906266E-01 Ec_ueg -0.4624993E-02 Delta_ex -0.3148597E-01 Delta_ec 0.9163187E-02 Delta_et -0.1105336E+00 Pxc 0.6283829E+01 Qxc -0.3436137E+01 3,-1 30 3 -1 0.216355 1.652392 -1.264765 Rho 0.1390718E+00 |GRAD(Rho)| 0.6160376E-13 GRAD(Rho)x -0.5528878E-13 GRAD(Rho)y 0.1659554E-13 GRAD(Rho)z -0.2151191E-13 Laplacian 0.5095382E+00 (-1/4)Del**2(Rho)) -0.1273845E+00 Diamond 0.9497607E+00 Metallicity 0.5048565E+01 Ellipticity 0.7286042E-01 Gb(Abramov) 0.1921079E+00 Vb(Abramov) -0.2568312E+00 Hb(Abramov) -0.6472335E-01 Ex_ueg -0.5321535E-01 Ec_ueg -0.7747662E-02 Delta_ex -0.5379223E-01 Delta_ec 0.1330587E-01 Delta_et -0.1754676E+00 Pxc 0.6868570E+01 Qxc -0.4042743E+01 3,-1 31 3 -1 0.441109 0.656075 2.359771 Rho 0.1937872E+00 |GRAD(Rho)| 0.1349549E-15 GRAD(Rho)x 0.7632783E-16 GRAD(Rho)y 0.1110223E-15 GRAD(Rho)z -0.7806256E-17 Laplacian 0.5389566E+00 (-1/4)Del**2(Rho)) -0.1347392E+00 Diamond 0.1433680E+01 Metallicity 0.8297255E+01 Ellipticity 0.3795980E-01 Gb(Abramov) 0.2761536E+00 Vb(Abramov) -0.4175681E+00 Hb(Abramov) -0.1414145E+00 Ex_ueg -0.8282316E-01 Ec_ueg -0.1130333E-01 Delta_ex -0.6133777E-01 Delta_ec 0.1214165E-01 Delta_et -0.1643119E+00 Pxc 0.7327322E+01 Qxc -0.5051847E+01 3,-1 32 3 -1 1.332124 -1.016027 -1.241081 Rho 0.1431646E+00 |GRAD(Rho)| 0.1000358E-11 GRAD(Rho)x -0.5018519E-12 GRAD(Rho)y -0.8563510E-12 GRAD(Rho)z -0.1245944E-12 Laplacian 0.5230904E+00 (-1/4)Del**2(Rho)) -0.1307726E+00 Diamond 0.1012644E+01 Metallicity 0.5161342E+01 Ellipticity 0.7357456E-01 Gb(Abramov) 0.1996754E+00 Vb(Abramov) -0.2685783E+00 Hb(Abramov) -0.6890283E-01 Ex_ueg -0.5531370E-01 Ec_ueg -0.8007398E-02 Delta_ex -0.5564635E-01 Delta_ec 0.1362158E-01 Delta_et -0.1805463E+00 Pxc 0.6907825E+01 Qxc -0.4085161E+01 3,-1 33 3 -1 1.451818 0.819464 -1.262688 Rho 0.1391262E+00 |GRAD(Rho)| 0.1723026E-15 GRAD(Rho)x 0.1278545E-15 GRAD(Rho)y 0.8489303E-16 GRAD(Rho)z 0.7832344E-16 Laplacian 0.5099499E+00 (-1/4)Del**2(Rho)) -0.1274875E+00 Diamond 0.9509853E+00 Metallicity 0.5047784E+01 Ellipticity 0.7293421E-01 Gb(Abramov) 0.1922465E+00 Vb(Abramov) -0.2570055E+00 Hb(Abramov) -0.6475904E-01 Ex_ueg -0.5324315E-01 Ec_ueg -0.7751112E-02 Delta_ex -0.5384092E-01 Delta_ec 0.1331556E-01 Delta_et -0.1756063E+00 Pxc 0.6869098E+01 Qxc -0.4043460E+01 3,-1 34 3 -1 2.342732 -0.167748 -1.923548 Rho 0.2296520E+00 |GRAD(Rho)| 0.9138048E-12 GRAD(Rho)x -0.4559208E-12 GRAD(Rho)y 0.3296867E-13 GRAD(Rho)z 0.7912575E-12 Laplacian 0.8866777E+00 (-1/4)Del**2(Rho)) -0.2216694E+00 Diamond 0.2934704E+01 Metallicity 0.6693158E+01 Ellipticity 0.3364196E-01 Gb(Abramov) 0.3950577E+00 Vb(Abramov) -0.5684459E+00 Hb(Abramov) -0.1733883E+00 Ex_ueg -0.1038673E+00 Ec_ueg -0.1372672E-01 Delta_ex -0.1056842E+00 Delta_ec 0.1944703E-01 Delta_et -0.2672518E+00 Pxc 0.7566794E+01 Qxc -0.5434463E+01 3,-1 35 3 -1 2.488972 -0.167767 -0.422118 Rho 0.2419525E+00 |GRAD(Rho)| 0.2126359E-15 GRAD(Rho)x 0.1699487E-15 GRAD(Rho)y -0.2011873E-16 GRAD(Rho)z 0.1262011E-15 Laplacian 0.8609605E+00 (-1/4)Del**2(Rho)) -0.2152401E+00 Diamond 0.3091082E+01 Metallicity 0.7519348E+01 Ellipticity 0.8870191E-03 Gb(Abramov) 0.4132376E+00 Vb(Abramov) -0.6112352E+00 Hb(Abramov) -0.1979975E+00 Ex_ueg -0.1113504E+00 Ec_ueg -0.1457419E-01 Delta_ex -0.1043277E+00 Delta_ec 0.1912656E-01 Delta_et -0.2656893E+00 Pxc 0.7640249E+01 Qxc -0.5454595E+01 3,-1 36 3 -1 -1.085170 2.245458 -0.426480 Rho 0.2419928E+00 |GRAD(Rho)| 0.1187552E-15 GRAD(Rho)x -0.4203994E-16 GRAD(Rho)y 0.7589415E-17 GRAD(Rho)z 0.1108055E-15 Laplacian 0.8610663E+00 (-1/4)Del**2(Rho)) -0.2152666E+00 Diamond 0.3092124E+01 Metallicity 0.7520509E+01 Ellipticity 0.7950521E-03 Gb(Abramov) 0.4133301E+00 Vb(Abramov) -0.6113936E+00 Hb(Abramov) -0.1980635E+00 Ex_ueg -0.1113751E+00 Ec_ueg -0.1457698E-01 Delta_ex -0.1043452E+00 Delta_ec 0.1912838E-01 Delta_et -0.2657179E+00 Pxc 0.7640483E+01 Qxc -0.5454996E+01 3,-1 37 3 -1 -1.032248 2.108242 -1.928226 Rho 0.2296897E+00 |GRAD(Rho)| 0.5482369E-15 GRAD(Rho)x -0.2397713E-15 GRAD(Rho)y 0.9112719E-16 GRAD(Rho)z -0.4845300E-15 Laplacian 0.8872498E+00 (-1/4)Del**2(Rho)) -0.2218125E+00 Diamond 0.2937016E+01 Metallicity 0.6690672E+01 Ellipticity 0.3356716E-01 Gb(Abramov) 0.3952207E+00 Vb(Abramov) -0.5686289E+00 Hb(Abramov) -0.1734082E+00 Ex_ueg -0.1038900E+00 Ec_ueg -0.1372930E-01 Delta_ex -0.1057560E+00 Delta_ec 0.1945701E-01 Delta_et -0.2673837E+00 Pxc 0.7567026E+01 Qxc -0.5435365E+01 3,-1 38 3 -1 -0.813134 0.041179 2.346468 Rho 0.1939056E+00 |GRAD(Rho)| 0.6426671E-13 GRAD(Rho)x 0.6364353E-13 GRAD(Rho)y -0.4456938E-14 GRAD(Rho)z -0.7735999E-14 Laplacian 0.5394191E+00 (-1/4)Del**2(Rho)) -0.1348548E+00 Diamond 0.1435765E+01 Metallicity 0.8298586E+01 Ellipticity 0.3867857E-01 Gb(Abramov) 0.2764205E+00 Vb(Abramov) -0.4179862E+00 Hb(Abramov) -0.1415657E+00 Ex_ueg -0.8289065E-01 Ec_ueg -0.1131122E-01 Delta_ex -0.6139861E-01 Delta_ec 0.1214750E-01 Delta_et -0.1643894E+00 Pxc 0.7328181E+01 Qxc -0.5054425E+01 3,-1 39 3 -1 0.346174 -0.737502 2.343943 Rho 0.1940218E+00 |GRAD(Rho)| 0.2109118E-13 GRAD(Rho)x -0.9138523E-14 GRAD(Rho)y 0.1887379E-13 GRAD(Rho)z -0.2259477E-14 Laplacian 0.5402577E+00 (-1/4)Del**2(Rho)) -0.1350644E+00 Diamond 0.1439150E+01 Metallicity 0.8293985E+01 Ellipticity 0.3859368E-01 Gb(Abramov) 0.2767466E+00 Vb(Abramov) -0.4184289E+00 Hb(Abramov) -0.1416822E+00 Ex_ueg -0.8295690E-01 Ec_ueg -0.1131896E-01 Delta_ex -0.6150434E-01 Delta_ec 0.1216585E-01 Delta_et -0.1646499E+00 Pxc 0.7329024E+01 Qxc -0.5055493E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 18 30 33 37 36 29 28 23 22 26 32 34 35 24 21 39 38 31 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 1.949268 1.974525 1.960020 1.959844 1.759443 1.740856 2.155857 1.975137 1.729911 1.750023 2.171643 1.948979 1.759526 1.740929 2.156771 2.234237 1.675253 1.675545 1.675755 1.949699 1.975093 1.960498 1.960310 1.759483 1.740916 2.156562 1.975708 1.729988 1.750098 2.172672 1.949402 1.759567 1.740993 2.157469 2.234252 1.675311 1.675603 1.675820 24 25 25 23 21 21 25 25 22 22 25 23 21 23 25 25 21 21 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O W Mo O W O O O O O O O As O O O -0.9411 -0.9702 2.3126 2.1660 -0.9408 2.3126 -0.7199 -0.8119 -0.7938 -0.8120 -0.7937 -0.7311 -1.0941 1.5793 -0.9208 -0.9209 -0.9202 1.9470 1.9449 2.1288 2.0065 1.9469 2.1288 1.9769 1.9572 1.9632 1.9573 1.9633 1.9696 1.9339 1.0733 1.9505 1.9505 1.9510 4.9613 4.9901 6.1342 6.1271 4.9612 6.1343 4.7093 4.8221 4.7949 4.8222 4.7947 4.7314 5.1263 1.7884 4.9408 4.9410 4.9398 0.0327 0.0352 3.3977 3.7004 0.0327 3.3977 0.0338 0.0325 0.0357 0.0325 0.0357 0.0302 0.0339 10.5589 0.0295 0.0295 0.0295 0.0000 0.0000 14.0266 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O W Mo O W O O O O O O O As O O O -1.074479 -0.960696 2.384970 3.063553 -1.074206 2.385128 -1.014362 -0.874310 -0.849090 -0.874334 -0.848810 -1.024317 -1.173084 2.152859 -1.073215 -1.073332 -1.072275 -0.894942 -0.806823 1.903045 2.299850 -0.894774 1.903336 -0.769923 -0.770528 -0.710590 -0.770544 -0.710393 -0.816812 -0.714985 1.666400 -0.972188 -0.972220 -0.967908 -0.915443 -0.834144 1.908254 2.287533 -0.918693 1.912696 -0.740981 -0.771331 -0.683285 -0.772817 -0.679874 -0.809755 -0.649872 1.191882 -0.840487 -0.843476 -0.840209 -0.74948002 -1.08238579 -4.22078517 4.42134672 9.70246247 2.50699158 1.29768024 11.71761069 1.87536067 -21.42007316 -109.3703 136.0211 -27.7824 -127.4626 -15.0419 -143.6360 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 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:01 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -4.97779395 -5.19107837 -5.22146673 -5.26513666 -5.27100453 -5.27246771 -5.27505249 -5.27711350 -5.27745604 -5.27790932 -5.27811567 -5.27831311 -5.27835977 -5.27845326 -5.27849650 -5.27852735 GEOMETRY CONVERGED