ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:35:09 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 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:35:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.17 0.05 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 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 0 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 Oct30-2023 14:35:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:35:11 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 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 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 0 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 Oct30-2023 14:35:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 14:35:11 Nodes: 1 Procs: 1 Oct30-2023 14:35:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:35:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1439.027399999999 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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 Oct30-2023 14:35:11 1 1 Oxygen TZP 1s t21.W ADF 2019 Oct30-2023 14:35:10 1 1 Tungsten TZP 4d t21.H ADF 2019 Oct30-2023 14:35:09 1 1 Hydrogen TZP 1 1 -9.23693378 0.02365198 0.00100000 F 0.00607233 0.00066667 F 0.02365198 0.00607233 0.06039340 0.01000000 F 0.01763378 0.00666667 F Cartesian 1439.027399999999 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Ec_ueg -0.5816256E-02 Delta_ex -0.4040570E-01 Delta_ec 0.1125726E-01 Delta_et -0.1421169E+00 Pxc 0.6536299E+01 Qxc -0.3589302E+01 3,-1 33 3 +1 2.977832 0.376991 0.322929 Rho 0.3662761E-01 |GRAD(Rho)| 0.6382838E-16 GRAD(Rho)x -0.2684810E-17 GRAD(Rho)y -0.4015312E-16 GRAD(Rho)z 0.4954373E-16 Laplacian 0.1315542E+00 (-1/4)Del**2(Rho)) -0.3288855E-01 Diamond 0.1868139E-01 Metallicity 0.2116034E+01 Ellipticity -0.1929656E+01 Gb(Abramov) 0.3352459E-01 Vb(Abramov) -0.3416062E-01 Hb(Abramov) -0.6360336E-03 Ex_ueg -0.8983864E-02 Ec_ueg -0.1690268E-02 Delta_ex -0.8389734E-02 Delta_ec 0.1015026E-02 Delta_et -0.9679447E-02 Pxc 0.5315054E+01 Qxc -0.8265536E+01 3,+1 34 3 -1 3.494278 0.827558 -0.396810 Rho 0.1641536E+00 |GRAD(Rho)| 0.3092176E-15 GRAD(Rho)x 0.2328324E-16 GRAD(Rho)y 0.3043084E-15 GRAD(Rho)z -0.4969712E-16 Laplacian 0.6008174E+00 (-1/4)Del**2(Rho)) -0.1502044E+00 Diamond 0.1369881E+01 Metallicity 0.5644445E+01 Ellipticity 0.7399756E-01 Gb(Abramov) 0.2414396E+00 Vb(Abramov) -0.3326749E+00 Hb(Abramov) -0.9123526E-01 Ex_ueg -0.6638229E-01 Ec_ueg -0.9355620E-02 Delta_ex -0.6609236E-01 Delta_ec 0.1510804E-01 Delta_et -0.2040513E+00 Pxc 0.7095445E+01 Qxc -0.4374649E+01 3,-1 35 3 -1 -1.824528 1.689972 0.071671 Rho 0.1348318E+00 |GRAD(Rho)| 0.1061187E-13 GRAD(Rho)x -0.1041395E-13 GRAD(Rho)y 0.1918220E-14 GRAD(Rho)z -0.6941520E-15 Laplacian 0.4802679E+00 (-1/4)Del**2(Rho)) -0.1200670E+00 Diamond 0.8567357E+00 Metallicity 0.5086866E+01 Ellipticity 0.8687788E-01 Gb(Abramov) 0.1818387E+00 Vb(Abramov) -0.2436105E+00 Hb(Abramov) -0.6177177E-01 Ex_ueg -0.5106323E-01 Ec_ueg -0.7479722E-02 Delta_ex -0.5025686E-01 Delta_ec 0.1251697E-01 Delta_et -0.1640354E+00 Pxc 0.6826889E+01 Qxc -0.4015097E+01 3,-1 36 3 +1 -1.538700 2.575346 -0.101204 Rho 0.4821135E-01 |GRAD(Rho)| 0.7101228E-16 GRAD(Rho)x 0.5181845E-16 GRAD(Rho)y 0.4817427E-16 GRAD(Rho)z -0.6068965E-17 Laplacian 0.1775450E+00 (-1/4)Del**2(Rho)) -0.4438624E-01 Diamond 0.4159152E-01 Metallicity 0.2478679E+01 Ellipticity -0.2976232E+01 Gb(Abramov) 0.4792737E-01 Vb(Abramov) -0.5146850E-01 Hb(Abramov) -0.3541127E-02 Ex_ueg -0.1295938E-01 Ec_ueg -0.2316245E-02 Delta_ex -0.1248730E-01 Delta_ec 0.1732165E-02 Delta_et -0.1718802E-01 Pxc 0.5594994E+01 Qxc -0.7209074E+01 3,+1 37 3 -1 -2.446162 2.768535 -0.175427 Rho 0.1265529E+00 |GRAD(Rho)| 0.1431315E-15 GRAD(Rho)x -0.7718164E-17 GRAD(Rho)y 0.1422067E-15 GRAD(Rho)z 0.1429453E-16 Laplacian 0.4775775E+00 (-1/4)Del**2(Rho)) -0.1193944E+00 Diamond 0.7941711E+00 Metallicity 0.4602810E+01 Ellipticity 0.7432009E-01 Gb(Abramov) 0.1711879E+00 Vb(Abramov) -0.2229813E+00 Hb(Abramov) -0.5179347E-01 Ex_ueg -0.4692613E-01 Ec_ueg -0.6959925E-02 Delta_ex -0.4927593E-01 Delta_ec 0.1274157E-01 Delta_et -0.1654634E+00 Pxc 0.6742332E+01 Qxc -0.3867337E+01 3,-1 38 3 -1 1.433410 -3.223620 -1.370833 Rho 0.4063541E-01 |GRAD(Rho)| 0.8794537E-16 GRAD(Rho)x 0.6010046E-16 GRAD(Rho)y 0.6410056E-16 GRAD(Rho)z -0.3666189E-17 Laplacian 0.1177112E+00 (-1/4)Del**2(Rho)) -0.2942780E-01 Diamond 0.6660049E-01 Metallicity 0.2811705E+01 Ellipticity 0.2864589E-01 Gb(Abramov) 0.3340892E-01 Vb(Abramov) -0.3739004E-01 Hb(Abramov) -0.3981116E-02 Ex_ueg -0.1031790E-01 Ec_ueg -0.1904180E-02 Delta_ex -0.1042669E-01 Delta_ec 0.5703023E-02 Delta_et -0.5719417E-01 Pxc 0.5418551E+01 Qxc -0.1828275E+01 3,-1 39 3 -1 2.768674 0.827150 0.676041 Rho 0.4806173E-01 |GRAD(Rho)| 0.7637232E-16 GRAD(Rho)x -0.1783915E-16 GRAD(Rho)y -0.6012240E-16 GRAD(Rho)z 0.4358662E-16 Laplacian 0.1818604E+00 (-1/4)Del**2(Rho)) -0.4546509E-01 Diamond 0.8285491E-01 Metallicity 0.2407358E+01 Ellipticity 0.7333760E-01 Gb(Abramov) 0.4855185E-01 Vb(Abramov) -0.5163862E-01 Hb(Abramov) -0.3086764E-02 Ex_ueg -0.1290578E-01 Ec_ueg -0.2308017E-02 Delta_ex -0.1461637E-01 Delta_ec 0.5054410E-02 Delta_et -0.5265669E-01 Pxc 0.5591718E+01 Qxc -0.2891805E+01 3,-1 40 3 -1 -3.511818 -2.274639 0.585556 Rho 0.2275746E+00 |GRAD(Rho)| 0.1140573E-14 GRAD(Rho)x 0.6865710E-15 GRAD(Rho)y 0.3907736E-15 GRAD(Rho)z -0.8226926E-15 Laplacian 0.8249996E+00 (-1/4)Del**2(Rho)) -0.2062499E+00 Diamond 0.2741996E+01 Metallicity 0.7085420E+01 Ellipticity 0.2086734E-01 Gb(Abramov) 0.3810611E+00 Vb(Abramov) -0.5558723E+00 Hb(Abramov) -0.1748112E+00 Ex_ueg -0.1026164E+00 Ec_ueg -0.1358441E-01 Delta_ex -0.9833513E-01 Delta_ec 0.1856208E-01 Delta_et -0.2567676E+00 Pxc 0.7553982E+01 Qxc -0.5297636E+01 3,-1 41 3 -1 -1.144691 -3.696223 -0.011562 Rho 0.1605214E+00 |GRAD(Rho)| 0.1338843E-11 GRAD(Rho)x 0.1264454E-11 GRAD(Rho)y -0.1930359E-12 GRAD(Rho)z 0.3954646E-12 Laplacian 0.6006791E+00 (-1/4)Del**2(Rho)) -0.1501698E+00 Diamond 0.1338169E+01 Metallicity 0.5439081E+01 Ellipticity 0.9175703E-01 Gb(Abramov) 0.2362441E+00 Vb(Abramov) -0.3223184E+00 Hb(Abramov) -0.8607433E-01 Ex_ueg -0.6443111E-01 Ec_ueg -0.9120401E-02 Delta_ex -0.6575665E-01 Delta_ec 0.1527009E-01 Delta_et -0.2058472E+00 Pxc 0.7064504E+01 Qxc -0.4306237E+01 3,-1 42 3 +1 1.472845 -2.902788 -0.545678 Rho 0.1442264E-01 |GRAD(Rho)| 0.1904887E-16 GRAD(Rho)x -0.7046297E-17 GRAD(Rho)y 0.5351582E-18 GRAD(Rho)z 0.1768963E-16 Laplacian 0.6314032E-01 (-1/4)Del**2(Rho)) -0.1578508E-01 Diamond 0.3092422E-02 Metallicity 0.9326410E+00 Ellipticity -0.1414482E+01 Gb(Abramov) 0.1297702E-01 Vb(Abramov) -0.1016896E-01 Hb(Abramov) 0.2808058E-02 Ex_ueg -0.2592855E-02 Ec_ueg -0.5725307E-03 Delta_ex -0.3221801E-02 Delta_ec 0.7531470E-03 Delta_et -0.5950133E-02 Pxc 0.4528762E+01 Qxc -0.4277785E+01 3,+1 43 3 -1 2.615314 -1.759666 -0.597333 Rho 0.1362339E+00 |GRAD(Rho)| 0.1590878E-15 GRAD(Rho)x -0.3747613E-16 GRAD(Rho)y -0.2699663E-16 GRAD(Rho)z 0.1522355E-15 Laplacian 0.4913342E+00 (-1/4)Del**2(Rho)) -0.1228336E+00 Diamond 0.9029654E+00 Metallicity 0.5058770E+01 Ellipticity 0.1446247E+00 Gb(Abramov) 0.1854535E+00 Vb(Abramov) -0.2480734E+00 Hb(Abramov) -0.6261994E-01 Ex_ueg -0.5177246E-01 Ec_ueg -0.7568199E-02 Delta_ex -0.5171984E-01 Delta_ec 0.1308742E-01 Delta_et -0.1724159E+00 Pxc 0.6840790E+01 Qxc -0.3951874E+01 3,-1 44 3 -1 3.604554 -1.800974 0.750634 Rho 0.2328205E+00 |GRAD(Rho)| 0.8599846E-11 GRAD(Rho)x 0.7168674E-11 GRAD(Rho)y -0.3330249E-11 GRAD(Rho)z 0.3387759E-11 Laplacian 0.8318132E+00 (-1/4)Del**2(Rho)) -0.2079533E+00 Diamond 0.2846464E+01 Metallicity 0.7299439E+01 Ellipticity 0.1431220E-01 Gb(Abramov) 0.3916259E+00 Vb(Abramov) -0.5752986E+00 Hb(Abramov) -0.1836726E+00 Ex_ueg -0.1057824E+00 Ec_ueg -0.1394423E-01 Delta_ex -0.9976361E-01 Delta_ec 0.1864107E-01 Delta_et -0.2583402E+00 Pxc 0.7586106E+01 Qxc -0.5351817E+01 3,-1 45 3 -1 -2.873316 -0.952338 0.241697 Rho 0.1477635E+00 |GRAD(Rho)| 0.8049816E-13 GRAD(Rho)x 0.7044895E-13 GRAD(Rho)y -0.3616430E-13 GRAD(Rho)z 0.1445832E-13 Laplacian 0.6318620E+00 (-1/4)Del**2(Rho)) -0.1579655E+00 Diamond 0.1265737E+01 Metallicity 0.4504049E+01 Ellipticity 0.5213701E-02 Gb(Abramov) 0.2238910E+00 Vb(Abramov) -0.2898166E+00 Hb(Abramov) -0.6592555E-01 Ex_ueg -0.5769543E-01 Ec_ueg -0.8300502E-02 Delta_ex -0.6768914E-01 Delta_ec 0.1623974E-01 Delta_et -0.2160618E+00 Pxc 0.6950836E+01 Qxc -0.4168117E+01 3,-1 46 3 -1 -2.897988 0.805368 0.236431 Rho 0.1338279E+00 |GRAD(Rho)| 0.3189411E-15 GRAD(Rho)x -0.1132398E-16 GRAD(Rho)y -0.3181591E-15 GRAD(Rho)z 0.1923442E-16 Laplacian 0.5725816E+00 (-1/4)Del**2(Rho)) -0.1431454E+00 Diamond 0.1024966E+01 Metallicity 0.4213928E+01 Ellipticity 0.1511243E-01 Gb(Abramov) 0.1959643E+00 Vb(Abramov) -0.2487833E+00 Hb(Abramov) -0.5281893E-01 Ex_ueg -0.5055694E-01 Ec_ueg -0.7416452E-02 Delta_ex -0.5995566E-01 Delta_ec 0.1521243E-01 Delta_et -0.1996363E+00 Pxc 0.6816864E+01 Qxc -0.3941229E+01 3,-1 47 3 -1 -1.194769 3.497917 -0.268973 Rho 0.1460630E+00 |GRAD(Rho)| 0.6443945E-15 GRAD(Rho)x -0.6356406E-15 GRAD(Rho)y 0.8153200E-16 GRAD(Rho)z -0.6751191E-16 Laplacian 0.5443393E+00 (-1/4)Del**2(Rho)) -0.1360848E+00 Diamond 0.1083948E+01 Metallicity 0.5128342E+01 Ellipticity 0.8827735E-01 Gb(Abramov) 0.2070381E+00 Vb(Abramov) -0.2779914E+00 Hb(Abramov) -0.7095331E-01 Ex_ueg -0.5681180E-01 Ec_ueg -0.8191965E-02 Delta_ex -0.5823688E-01 Delta_ec 0.1418847E-01 Delta_et -0.1888024E+00 Pxc 0.6935063E+01 Qxc -0.4104522E+01 3,-1 48 3 -1 0.742409 2.869703 -0.018090 Rho 0.1160807E+00 |GRAD(Rho)| 0.6723459E-13 GRAD(Rho)x -0.5237893E-13 GRAD(Rho)y -0.4189531E-13 GRAD(Rho)z 0.4660567E-14 Laplacian 0.5062755E+00 (-1/4)Del**2(Rho)) -0.1265689E+00 Diamond 0.7724380E+00 Metallicity 0.3759755E+01 Ellipticity 0.2420535E-01 Gb(Abramov) 0.1636906E+00 Vb(Abramov) -0.2008123E+00 Hb(Abramov) -0.3712170E-01 Ex_ueg -0.4182138E-01 Ec_ueg -0.6309062E-02 Delta_ex -0.5136321E-01 Delta_ec 0.1412231E-01 Delta_et -0.1811774E+00 Pxc 0.6628780E+01 Qxc -0.3637025E+01 3,-1 49 3 -1 -0.026383 4.030868 0.497562 Rho 0.2265820E+00 |GRAD(Rho)| 0.2482784E-15 GRAD(Rho)x -0.8638381E-16 GRAD(Rho)y -0.1073360E-15 GRAD(Rho)z -0.2065405E-15 Laplacian 0.8281151E+00 (-1/4)Del**2(Rho)) -0.2070288E+00 Diamond 0.2734173E+01 Metallicity 0.7007525E+01 Ellipticity 0.2354603E-01 Gb(Abramov) 0.3798124E+00 Vb(Abramov) -0.5525960E+00 Hb(Abramov) -0.1727836E+00 Ex_ueg -0.1020200E+00 Ec_ueg -0.1351650E-01 Delta_ex -0.9857312E-01 Delta_ec 0.1861730E-01 Delta_et -0.2573184E+00 Pxc 0.7547817E+01 Qxc -0.5294706E+01 3,-1 50 3 -1 0.070658 3.722250 -1.038065 Rho 0.2274962E+00 |GRAD(Rho)| 0.4452544E-13 GRAD(Rho)x 0.2837764E-13 GRAD(Rho)y -0.1614250E-13 GRAD(Rho)z 0.3027613E-13 Laplacian 0.8307964E+00 (-1/4)Del**2(Rho)) -0.2076991E+00 Diamond 0.2757304E+01 Metallicity 0.7031947E+01 Ellipticity 0.2382371E-01 Gb(Abramov) 0.3818876E+00 Vb(Abramov) -0.5560761E+00 Hb(Abramov) -0.1741885E+00 Ex_ueg -0.1025693E+00 Ec_ueg -0.1357905E-01 Delta_ex -0.9900114E-01 Delta_ec 0.1866562E-01 Delta_et -0.2580773E+00 Pxc 0.7553496E+01 Qxc -0.5303929E+01 3,-1 51 3 -1 -2.367671 -2.917497 -0.130717 Rho 0.1108093E+00 |GRAD(Rho)| 0.1715046E-15 GRAD(Rho)x -0.6253475E-16 GRAD(Rho)y 0.1596420E-15 GRAD(Rho)z -0.4202977E-17 Laplacian 0.4214566E+00 (-1/4)Del**2(Rho)) -0.1053641E+00 Diamond 0.5921137E+00 Metallicity 0.4179788E+01 Ellipticity 0.6024738E-01 Gb(Abramov) 0.1436427E+00 Vb(Abramov) -0.1819213E+00 Hb(Abramov) -0.3827858E-01 Ex_ueg -0.3930853E-01 Ec_ueg -0.5984370E-02 Delta_ex -0.4205624E-01 Delta_ec 0.1145618E-01 Delta_et -0.1450995E+00 Pxc 0.6568533E+01 Qxc -0.3671052E+01 3,-1 52 3 +1 -1.569093 -2.745717 0.169305 Rho 0.4750086E-01 |GRAD(Rho)| 0.2853675E-15 GRAD(Rho)x -0.1954082E-15 GRAD(Rho)y 0.2055762E-15 GRAD(Rho)z -0.3144339E-16 Laplacian 0.1744084E+00 (-1/4)Del**2(Rho)) -0.4360211E-01 Diamond 0.3860156E-01 Metallicity 0.2461585E+01 Ellipticity -0.2624211E+01 Gb(Abramov) 0.4695646E-01 Vb(Abramov) -0.5031080E-01 Hb(Abramov) -0.3354348E-02 Ex_ueg -0.1270536E-01 Ec_ueg -0.2277204E-02 Delta_ex -0.1214815E-01 Delta_ec 0.1584935E-02 Delta_et -0.1561579E-01 Pxc 0.5579371E+01 Qxc -0.7664765E+01 3,+1 53 3 -1 -1.818256 -1.888980 0.360849 Rho 0.1328878E+00 |GRAD(Rho)| 0.1310739E-14 GRAD(Rho)x 0.1213005E-14 GRAD(Rho)y -0.3807049E-15 GRAD(Rho)z 0.3189316E-15 Laplacian 0.4760050E+00 (-1/4)Del**2(Rho)) -0.1190012E+00 Diamond 0.8334158E+00 Metallicity 0.5009680E+01 Ellipticity 0.8441604E-01 Gb(Abramov) 0.1786939E+00 Vb(Abramov) -0.2383865E+00 Hb(Abramov) -0.5969262E-01 Ex_ueg -0.5008393E-01 Ec_ueg -0.7357257E-02 Delta_ex -0.4962397E-01 Delta_ec 0.1242782E-01 Delta_et -0.1624526E+00 Pxc 0.6807419E+01 Qxc -0.3992973E+01 3,-1 54 3 -1 -0.584023 -2.657629 0.486039 Rho 0.1381113E+00 |GRAD(Rho)| 0.2952356E-14 GRAD(Rho)x -0.1737597E-14 GRAD(Rho)y 0.1963829E-14 GRAD(Rho)z 0.1356666E-14 Laplacian 0.4902550E+00 (-1/4)Del**2(Rho)) -0.1225637E+00 Diamond 0.9049905E+00 Metallicity 0.5186884E+01 Ellipticity 0.9365534E-01 Gb(Abramov) 0.1876632E+00 Vb(Abramov) -0.2527626E+00 Hb(Abramov) -0.6509942E-01 Ex_ueg -0.5272591E-01 Ec_ueg -0.7686866E-02 Delta_ex -0.5165561E-01 Delta_ec 0.1279896E-01 Delta_et -0.1685519E+00 Pxc 0.6859220E+01 Qxc -0.4035924E+01 3,-1 55 3 -1 2.357365 2.101047 0.066907 Rho 0.1686879E+00 |GRAD(Rho)| 0.1068367E-15 GRAD(Rho)x -0.9622294E-16 GRAD(Rho)y -0.4622767E-16 GRAD(Rho)z 0.4269046E-17 Laplacian 0.7121668E+00 (-1/4)Del**2(Rho)) -0.1780417E+00 Diamond 0.1648534E+01 Metallicity 0.4983159E+01 Ellipticity 0.1742149E-01 Gb(Abramov) 0.2665628E+00 Vb(Abramov) -0.3550839E+00 Hb(Abramov) -0.8852113E-01 Ex_ueg -0.6883834E-01 Ec_ueg -0.9650355E-02 Delta_ex -0.7862445E-01 Delta_ec 0.1733944E-01 Delta_et -0.2337867E+00 Pxc 0.7133245E+01 Qxc -0.4534430E+01 3,-1 56 3 -1 -0.564794 2.417159 -0.020424 Rho 0.1351964E+00 |GRAD(Rho)| 0.1254969E-11 GRAD(Rho)x 0.8342982E-12 GRAD(Rho)y -0.9090476E-12 GRAD(Rho)z 0.2291845E-12 Laplacian 0.4818336E+00 (-1/4)Del**2(Rho)) -0.1204584E+00 Diamond 0.8637326E+00 Metallicity 0.5093207E+01 Ellipticity 0.9049288E-01 Gb(Abramov) 0.1825589E+00 Vb(Abramov) -0.2446593E+00 Hb(Abramov) -0.6210046E-01 Ex_ueg -0.5124741E-01 Ec_ueg -0.7502716E-02 Delta_ex -0.5046984E-01 Delta_ec 0.1257842E-01 Delta_et -0.1649675E+00 Pxc 0.6830515E+01 Qxc -0.4012414E+01 3,-1 57 3 -1 2.534660 -0.653336 0.886167 Rho 0.2063496E+00 |GRAD(Rho)| 0.2610601E-15 GRAD(Rho)x 0.1299281E-15 GRAD(Rho)y -0.1233280E-15 GRAD(Rho)z -0.1898980E-15 Laplacian 0.7493712E+00 (-1/4)Del**2(Rho)) -0.1873428E+00 Diamond 0.2236819E+01 Metallicity 0.6626061E+01 Ellipticity 0.4853405E-01 Gb(Abramov) 0.3317860E+00 Vb(Abramov) -0.4762292E+00 Hb(Abramov) -0.1444432E+00 Ex_ueg -0.9005817E-01 Ec_ueg -0.1214405E-01 Delta_ex -0.8724163E-01 Delta_ec 0.1759952E-01 Delta_et -0.2429599E+00 Pxc 0.7415824E+01 Qxc -0.4957045E+01 3,-1 58 3 -1 -3.364304 1.776935 -0.795809 Rho 0.2278653E+00 |GRAD(Rho)| 0.3272887E-15 GRAD(Rho)x 0.4260915E-16 GRAD(Rho)y 0.8794574E-16 GRAD(Rho)z 0.3123586E-15 Laplacian 0.8322685E+00 (-1/4)Del**2(Rho)) -0.2080671E+00 Diamond 0.2770544E+01 Metallicity 0.7038497E+01 Ellipticity 0.2300217E-01 Gb(Abramov) 0.3827914E+00 Vb(Abramov) -0.5575157E+00 Hb(Abramov) -0.1747243E+00 Ex_ueg -0.1027912E+00 Ec_ueg -0.1360431E-01 Delta_ex -0.9923520E-01 Delta_ec 0.1872011E-01 Delta_et -0.2589756E+00 Pxc 0.7555782E+01 Qxc -0.5300994E+01 3,-1 59 3 -1 -3.415251 2.112323 0.738934 Rho 0.2259900E+00 |GRAD(Rho)| 0.2722308E-15 GRAD(Rho)x -0.1580767E-15 GRAD(Rho)y -0.2515349E-16 GRAD(Rho)z 0.2202015E-15 Laplacian 0.8251875E+00 (-1/4)Del**2(Rho)) -0.2062969E+00 Diamond 0.2716233E+01 Metallicity 0.7001794E+01 Ellipticity 0.2322256E-01 Gb(Abramov) 0.3782726E+00 Vb(Abramov) -0.5502484E+00 Hb(Abramov) -0.1719758E+00 Ex_ueg -0.1016648E+00 Ec_ueg -0.1347602E-01 Delta_ex -0.9815967E-01 Delta_ec 0.1856843E-01 Delta_et -0.2566217E+00 Pxc 0.7544128E+01 Qxc -0.5286374E+01 3,-1 60 3 -1 1.996523 -2.645358 -1.470338 Rho 0.3166060E+00 |GRAD(Rho)| 0.6069080E-13 GRAD(Rho)x 0.3558873E-13 GRAD(Rho)y 0.4879659E-13 GRAD(Rho)z -0.5975581E-14 Laplacian -0.1565263E+01 (-1/4)Del**2(Rho)) 0.3913157E+00 Diamond 0.5460300E+01 Metallicity -0.6474771E+01 Ellipticity 0.5398295E-02 Gb(Abramov) 0.1614028E+00 Vb(Abramov) -0.7141214E+00 Hb(Abramov) -0.5527186E+00 Ex_ueg -0.1593715E+00 Ec_ueg -0.1989573E-01 Delta_ex 0.1550028E+00 Delta_ec 0.5500229E-01 Delta_et -0.1298516E+01 Pxc 0.8010335E+01 Qxc 0.2818115E+01 3,-1 61 3 -1 2.104832 -2.085468 0.650291 Rho 0.1669319E+00 |GRAD(Rho)| 0.2648966E-15 GRAD(Rho)x -0.2077602E-15 GRAD(Rho)y 0.1558541E-15 GRAD(Rho)z -0.5210947E-16 Laplacian 0.6953443E+00 (-1/4)Del**2(Rho)) -0.1738361E+00 Diamond 0.1599806E+01 Metallicity 0.5015474E+01 Ellipticity 0.3305302E-01 Gb(Abramov) 0.2612024E+00 Vb(Abramov) -0.3485688E+00 Hb(Abramov) -0.8736637E-01 Ex_ueg -0.6788451E-01 Ec_ueg -0.9536066E-02 Delta_ex -0.7665574E-01 Delta_ec 0.1713480E-01 Delta_et -0.2311808E+00 Pxc 0.7118713E+01 Qxc -0.4473689E+01 3,-1 62 3 -1 -3.103955 -1.898988 -0.882444 Rho 0.2279356E+00 |GRAD(Rho)| 0.1429114E-13 GRAD(Rho)x 0.3934814E-14 GRAD(Rho)y -0.6334993E-15 GRAD(Rho)z 0.1372416E-13 Laplacian 0.8334309E+00 (-1/4)Del**2(Rho)) -0.2083577E+00 Diamond 0.2777012E+01 Metallicity 0.7032298E+01 Ellipticity 0.2357287E-01 Gb(Abramov) 0.3831108E+00 Vb(Abramov) -0.5578638E+00 Hb(Abramov) -0.1747530E+00 Ex_ueg -0.1028335E+00 Ec_ueg -0.1360913E-01 Delta_ex -0.9939070E-01 Delta_ec 0.1876055E-01 Delta_et -0.2596046E+00 Pxc 0.7556217E+01 Qxc -0.5297858E+01 3,-1 63 3 -1 3.807371 1.946023 0.763109 Rho 0.2290185E+00 |GRAD(Rho)| 0.3116988E-15 GRAD(Rho)x 0.1459336E-15 GRAD(Rho)y 0.5095750E-16 GRAD(Rho)z 0.2706711E-15 Laplacian 0.8210750E+00 (-1/4)Del**2(Rho)) -0.2052687E+00 Diamond 0.2760225E+01 Metallicity 0.7194734E+01 Ellipticity 0.2040929E-02 Gb(Abramov) 0.3829882E+00 Vb(Abramov) -0.5607076E+00 Hb(Abramov) -0.1777194E+00 Ex_ueg -0.1034854E+00 Ec_ueg -0.1368330E-01 Delta_ex -0.9808723E-01 Delta_ec 0.1854548E-01 Delta_et -0.2570539E+00 Pxc 0.7562900E+01 Qxc -0.5289009E+01 3,-1 64 3 -1 3.646331 2.283416 -0.686264 Rho 0.2288902E+00 |GRAD(Rho)| 0.3382502E-15 GRAD(Rho)x 0.9709030E-16 GRAD(Rho)y 0.2120699E-15 GRAD(Rho)z -0.2449755E-15 Laplacian 0.8634836E+00 (-1/4)Del**2(Rho)) -0.2158709E+00 Diamond 0.2870997E+01 Metallicity 0.6834987E+01 Ellipticity 0.1357750E-01 Gb(Abramov) 0.3898264E+00 Vb(Abramov) -0.5637819E+00 Hb(Abramov) -0.1739555E+00 Ex_ueg -0.1034081E+00 Ec_ueg -0.1367451E-01 Delta_ex -0.1029693E+00 Delta_ec 0.1920446E-01 Delta_et -0.2649356E+00 Pxc 0.7562110E+01 Qxc -0.5361738E+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 30 31 32 44 49 48 50 47 56 45 46 30 41 31 29 54 51 40 62 53 55 34 63 64 39 43 60 61 32 57 59 37 58 35 38 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 9 9 10 10 10 11 12 12 12 22 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 26 10 28 16 17 26 12 21 24 27 28 1.756209 1.766576 2.004486 1.764982 1.942538 1.980978 1.914774 1.953472 1.763568 1.904730 2.034828 1.785282 1.972178 2.051271 1.764893 1.764278 1.987019 1.861026 1.895469 1.762573 1.760388 2.396091 1.975129 1.000686 1.871696 2.062765 1.806364 1.767585 1.998845 1.764263 1.981858 1.750771 1.756217 1.766584 2.004629 1.764990 1.942750 1.981089 1.915039 1.953738 1.763573 1.904929 2.035119 1.785315 1.972259 2.051541 1.764907 1.764300 1.987247 1.861090 1.895740 1.762599 1.760409 2.396692 1.975721 1.000824 1.872266 2.062926 1.806482 1.767595 1.999117 1.764275 1.982021 1.755107 21 21 25 22 23 23 23 23 22 23 25 22 23 25 22 22 23 22 23 23 23 27 23 17 23 25 23 23 25 22 23 22 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 O W O W O W O W O W O W O O O O O O O O O O O O O O O H -0.8487 2.2883 -0.9918 2.3076 -0.8642 2.3021 -0.8590 2.2959 -0.8476 2.3777 -0.8671 2.2872 -0.9867 -0.8593 -0.9845 -0.9910 -0.9974 -0.8648 -0.8704 -0.8539 -0.9911 -0.8901 -0.8558 -0.8577 -0.9811 -0.9155 -0.9778 0.2968 1.9578 2.1258 1.9236 2.1249 1.9535 2.1180 1.9550 2.1208 1.8752 2.1175 1.9531 2.1213 1.9232 1.9541 1.9369 1.9326 1.9412 1.9541 1.9555 1.9544 1.9345 1.9554 1.9545 1.9539 1.9432 1.9526 1.9422 0.5484 4.8579 6.1651 5.0402 6.1547 4.8790 6.1584 4.8719 6.1522 4.9402 6.1415 4.8824 6.1638 5.0351 4.8733 5.0134 5.0279 5.0217 4.8789 4.8828 4.8672 5.0224 4.9017 4.8694 4.8719 5.0025 4.9288 5.0003 0.1548 0.0330 3.3929 0.0280 3.3849 0.0317 3.3937 0.0321 3.4036 0.0323 3.3354 0.0315 3.3999 0.0285 0.0319 0.0342 0.0305 0.0345 0.0319 0.0321 0.0323 0.0342 0.0331 0.0320 0.0320 0.0354 0.0341 0.0352 0.0000 0.0000 14.0279 0.0000 14.0279 0.0000 14.0277 0.0000 14.0275 0.0000 14.0279 0.0000 14.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O W O W O W O W O W O W O O O O O O O O O O O O O O O H -0.895530 2.422662 -0.991174 2.418136 -0.918143 2.416265 -0.910798 2.406105 -0.674783 2.434817 -0.921062 2.418147 -0.990691 -0.914049 -0.998351 -0.969177 -0.988881 -0.916016 -0.917487 -0.906017 -1.005323 -0.852194 -0.910650 -0.911286 -0.998006 -0.949911 -0.997760 0.021157 -0.783690 1.912239 -0.752422 1.902807 -0.822140 1.917470 -0.811544 1.913714 -0.812156 1.929880 -0.832214 1.911258 -0.714338 -0.812275 -0.848225 -0.773098 -0.814501 -0.823587 -0.822428 -0.811560 -0.859164 -0.768882 -0.798827 -0.806319 -0.772523 -0.809589 -0.732805 0.294921 -0.784309 2.041921 -0.835613 2.018395 -0.827820 2.052787 -0.810487 2.029653 -0.831056 2.034500 -0.832199 2.049317 -0.803632 -0.828522 -0.869914 -0.838921 -0.879689 -0.824981 -0.833403 -0.819483 -0.871742 -0.820210 -0.821797 -0.824619 -0.887743 -0.818981 -0.901428 0.339977 1.00302525 -2.99831243 -0.38713965 3.18524948 -69.00513547 -17.27706444 -7.71629168 -66.63195495 11.87979037 135.63709043 -189.6380 228.6076 -36.9051 -220.1053 -33.4672 -251.5079 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 0 Oct30-2023 14:35:09 Nodes: 1 Procs: 1 Oct30-2023 14:35:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 14:35:11 Nodes: 1 Procs: 1 Oct30-2023 14:35:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 14:35:13 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -9.23693378 -9.23802589 -9.23909138 -9.23942723 -9.24012339 -9.24052030 -9.24068037 -9.24098723 -9.24120462 -9.24133036 -9.24142767 -9.24150537 -9.24167756 -9.24178838 -9.24192902 -9.24204769 -9.24214355 -9.24231585 -9.24251552 -9.24252049 -9.24259547 -9.24268353 -9.24274058 -9.24274640 GEOMETRY CONVERGED