ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:26 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 2.02 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 15:28:26 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:38 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.57 0.07 2.02 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 15:28:26 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:38 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:50 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.08 3.12 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 15:28:26 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:38 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:04 Arsenic (TZP, 3p frozen) c5-24 c5-24 c5-24 c5-24 c5-24 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.69 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 15:28:26 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:38 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:04 Nodes: 1 Procs: 1 Jun10-2024 15:29:10 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:22 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1178.3483999999994 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-0.1070488E+02 Gb(Abramov) 0.3898962E-01 Vb(Abramov) -0.3720327E-01 Hb(Abramov) 0.1786348E-02 Ex_ueg -0.9111750E-02 Ec_ueg -0.1710968E-02 Delta_ex -0.1140462E-01 Delta_ec 0.2990666E-02 Delta_et -0.2898276E-01 Pxc 0.5325493E+01 Qxc -0.3813404E+01 3,+1 34 3 -1 -2.228512 -3.350720 -0.722144 Rho 0.2370729E+00 |GRAD(Rho)| 0.2402732E-13 GRAD(Rho)x 0.1015876E-13 GRAD(Rho)y 0.2157649E-13 GRAD(Rho)z 0.2926946E-14 Laplacian 0.8892212E+00 (-1/4)Del**2(Rho)) -0.2223053E+00 Diamond 0.3077035E+01 Metallicity 0.7037308E+01 Ellipticity 0.2222684E-01 Gb(Abramov) 0.4089420E+00 Vb(Abramov) -0.5955788E+00 Hb(Abramov) -0.1866367E+00 Ex_ueg -0.1083663E+00 Ec_ueg -0.1423701E-01 Delta_ex -0.1069746E+00 Delta_ec 0.1950463E-01 Delta_et -0.2691402E+00 Pxc 0.7611594E+01 Qxc -0.5484574E+01 3,-1 35 3 -1 -2.132005 0.065423 -1.178922 Rho 0.6716994E-01 |GRAD(Rho)| 0.3143190E-15 GRAD(Rho)x -0.2238462E-15 GRAD(Rho)y 0.9143721E-16 GRAD(Rho)z -0.2008197E-15 Laplacian 0.2673234E+00 (-1/4)Del**2(Rho)) -0.6683086E-01 Diamond 0.1996029E+00 Metallicity 0.2861109E+01 Ellipticity 0.4890333E-01 Gb(Abramov) 0.7642230E-01 Vb(Abramov) -0.8601374E-01 Hb(Abramov) -0.9591439E-02 Ex_ueg -0.2016593E-01 Ec_ueg -0.3383914E-02 Delta_ex -0.2363849E-01 Delta_ec 0.7800258E-02 Delta_et -0.8858654E-01 Pxc 0.5959352E+01 Qxc -0.3030475E+01 3,-1 36 3 -1 -1.543524 -2.526875 0.326689 Rho 0.1490206E+00 |GRAD(Rho)| 0.8133442E-15 GRAD(Rho)x -0.1535569E-15 GRAD(Rho)y 0.8245950E-16 GRAD(Rho)z -0.7944491E-15 Laplacian 0.6247457E+00 (-1/4)Del**2(Rho)) -0.1561864E+00 Diamond 0.1265647E+01 Metallicity 0.4620124E+01 Ellipticity 0.4922346E-03 Gb(Abramov) 0.2243910E+00 Vb(Abramov) -0.2925957E+00 Hb(Abramov) -0.6820462E-01 Ex_ueg -0.5835078E-01 Ec_ueg -0.8380846E-02 Delta_ex -0.6707958E-01 Delta_ec 0.1604787E-01 Delta_et -0.2138238E+00 Pxc 0.6962398E+01 Qxc -0.4179967E+01 3,-1 37 3 -1 -1.616679 -1.365636 -0.496037 Rho 0.6164969E-01 |GRAD(Rho)| 0.2382401E-11 GRAD(Rho)x 0.2568736E-12 GRAD(Rho)y 0.2341670E-11 GRAD(Rho)z 0.3555729E-12 Laplacian 0.2496820E+00 (-1/4)Del**2(Rho)) -0.6242049E-01 Diamond 0.1666476E+00 Metallicity 0.2655283E+01 Ellipticity 0.1705847E-01 Gb(Abramov) 0.6923767E-01 Vb(Abramov) -0.7605485E-01 Hb(Abramov) -0.6817179E-02 Ex_ueg -0.1798703E-01 Ec_ueg -0.3068281E-02 Delta_ex -0.2162083E-01 Delta_ec 0.7333501E-02 Delta_et -0.8155361E-01 Pxc 0.5862251E+01 Qxc -0.2948227E+01 3,-1 38 3 -1 -0.952531 -2.683475 -1.133197 Rho 0.2436421E+00 |GRAD(Rho)| 0.7100769E-16 GRAD(Rho)x 0.6581107E-16 GRAD(Rho)y -0.2665782E-16 GRAD(Rho)z 0.5963112E-18 Laplacian 0.8649954E+00 (-1/4)Del**2(Rho)) -0.2162488E+00 Diamond 0.3141074E+01 Metallicity 0.7571582E+01 Ellipticity 0.5709648E-02 Gb(Abramov) 0.4170569E+00 Vb(Abramov) -0.6178649E+00 Hb(Abramov) -0.2008080E+00 Ex_ueg -0.1123884E+00 Ec_ueg -0.1469124E-01 Delta_ex -0.1050562E+00 Delta_ec 0.1926394E-01 Delta_et -0.2680522E+00 Pxc 0.7650026E+01 Qxc -0.5453517E+01 3,-1 39 3 -1 -0.724896 2.026791 -2.261628 Rho 0.1438357E+00 |GRAD(Rho)| 0.3547956E-15 GRAD(Rho)x 0.3207341E-15 GRAD(Rho)y 0.3780477E-16 GRAD(Rho)z -0.1469026E-15 Laplacian 0.5809439E+00 (-1/4)Del**2(Rho)) -0.1452360E+00 Diamond 0.1127440E+01 Metallicity 0.4683709E+01 Ellipticity 0.4985061E-02 Gb(Abramov) 0.2101978E+00 Vb(Abramov) -0.2751597E+00 Hb(Abramov) -0.6496184E-01 Ex_ueg -0.5565965E-01 Ec_ueg -0.8050082E-02 Delta_ex -0.6183399E-01 Delta_ec 0.1504437E-01 Delta_et -0.1994022E+00 Pxc 0.6914172E+01 Qxc -0.4110108E+01 3,-1 40 3 +1 -0.797023 -1.148765 0.780334 Rho 0.1010899E-01 |GRAD(Rho)| 0.3062751E-17 GRAD(Rho)x 0.2792166E-17 GRAD(Rho)y 0.5939289E-18 GRAD(Rho)z -0.1109733E-17 Laplacian 0.4400155E-01 (-1/4)Del**2(Rho)) -0.1100039E-01 Diamond 0.1337823E-02 Metallicity 0.7401585E+00 Ellipticity -0.1301503E+01 Gb(Abramov) 0.8690597E-02 Vb(Abramov) -0.6380806E-02 Hb(Abramov) 0.2309791E-02 Ex_ueg -0.1614341E-02 Ec_ueg -0.3729925E-03 Delta_ex -0.2047418E-02 Delta_ec 0.5346534E-03 Delta_et -0.3873427E-02 Pxc 0.4328080E+01 Qxc -0.3829431E+01 3,+1 41 3 -1 -0.948398 0.223234 0.123437 Rho 0.1604727E+00 |GRAD(Rho)| 0.1170649E-15 GRAD(Rho)x 0.5377643E-16 GRAD(Rho)y -0.4857226E-16 GRAD(Rho)z -0.9194034E-16 Laplacian 0.3799766E+00 (-1/4)Del**2(Rho)) -0.9499415E-01 Diamond 0.8632583E+00 Metallicity 0.8593927E+01 Ellipticity 0.2987377E-01 Gb(Abramov) 0.1993916E+00 Vb(Abramov) -0.3037890E+00 Hb(Abramov) -0.1043974E+00 Ex_ueg -0.6440506E-01 Ec_ueg -0.9117254E-02 Delta_ex -0.4174852E-01 Delta_ec 0.9937731E-02 Delta_et -0.1346514E+00 Pxc 0.7064085E+01 Qxc -0.4201012E+01 3,-1 42 3 +1 -0.903474 1.165649 -0.856357 Rho 0.1404993E-01 |GRAD(Rho)| 0.6835082E-16 GRAD(Rho)x 0.2245956E-16 GRAD(Rho)y 0.6375564E-17 GRAD(Rho)z 0.6423983E-16 Laplacian 0.5564669E-01 (-1/4)Del**2(Rho)) -0.1391167E-01 Diamond 0.2788715E-02 Metallicity 0.1013050E+01 Ellipticity -0.1603240E+01 Gb(Abramov) 0.1162332E-01 Vb(Abramov) -0.9334963E-02 Hb(Abramov) 0.2288355E-02 Ex_ueg -0.2503902E-02 Ec_ueg -0.5550090E-03 Delta_ex -0.2856834E-02 Delta_ec 0.7305853E-03 Delta_et -0.5686079E-02 Pxc 0.4511461E+01 Qxc -0.3910336E+01 3,+1 43 3 -1 -0.774254 1.244699 1.054095 Rho 0.2074751E+00 |GRAD(Rho)| 0.1207348E-15 GRAD(Rho)x -0.1075529E-15 GRAD(Rho)y -0.4510281E-16 GRAD(Rho)z 0.3122502E-16 Laplacian 0.5887138E+00 (-1/4)Del**2(Rho)) -0.1471785E+00 Diamond 0.1689949E+01 Metallicity 0.8511095E+01 Ellipticity 0.7967215E-03 Gb(Abramov) 0.3068940E+00 Vb(Abramov) -0.4666094E+00 Hb(Abramov) -0.1597155E+00 Ex_ueg -0.9071371E-01 Ec_ueg -0.1221981E-01 Delta_ex -0.6812374E-01 Delta_ec 0.1289572E-01 Delta_et -0.1748317E+00 Pxc 0.7423498E+01 Qxc -0.5282662E+01 3,-1 44 3 -1 0.008125 2.988709 -3.149856 Rho 0.2370160E+00 |GRAD(Rho)| 0.7477586E-16 GRAD(Rho)x 0.6830474E-17 GRAD(Rho)y -0.2482823E-16 GRAD(Rho)z -0.7020209E-16 Laplacian 0.8824565E+00 (-1/4)Del**2(Rho)) -0.2206141E+00 Diamond 0.3060690E+01 Metallicity 0.7088418E+01 Ellipticity 0.2458318E-01 Gb(Abramov) 0.4077103E+00 Vb(Abramov) -0.5948065E+00 Hb(Abramov) -0.1870962E+00 Ex_ueg -0.1083316E+00 Ec_ueg -0.1423308E-01 Delta_ex -0.1061971E+00 Delta_ec 0.1943441E-01 Delta_et -0.2685063E+00 Pxc 0.7611256E+01 Qxc -0.5464388E+01 3,-1 45 3 -1 1.451139 -0.397512 1.848716 Rho 0.8002564E-01 |GRAD(Rho)| 0.6292728E-16 GRAD(Rho)x -0.5593467E-16 GRAD(Rho)y -0.4652752E-17 GRAD(Rho)z -0.2845184E-16 Laplacian 0.3109004E+00 (-1/4)Del**2(Rho)) -0.7772509E-01 Diamond 0.2890543E+00 Metallicity 0.3293875E+01 Ellipticity 0.8269550E-01 Gb(Abramov) 0.9448619E-01 Vb(Abramov) -0.1112473E+00 Hb(Abramov) -0.1676110E-01 Ex_ueg -0.2546971E-01 Ec_ueg -0.4131915E-02 Delta_ex -0.2864335E-01 Delta_ec 0.8832267E-02 Delta_et -0.1044533E+00 Pxc 0.6164141E+01 Qxc -0.3243035E+01 3,-1 46 3 -1 -0.195371 -3.267819 3.023359 Rho 0.2260375E+00 |GRAD(Rho)| 0.3254657E-12 GRAD(Rho)x 0.1448425E-13 GRAD(Rho)y 0.3060118E-12 GRAD(Rho)z -0.1098857E-12 Laplacian 0.8359305E+00 (-1/4)Del**2(Rho)) -0.2089826E+00 Diamond 0.2742052E+01 Metallicity 0.6914232E+01 Ellipticity 0.1938419E-01 Gb(Abramov) 0.3801474E+00 Vb(Abramov) -0.5513123E+00 Hb(Abramov) -0.1711648E+00 Ex_ueg -0.1016933E+00 Ec_ueg -0.1347927E-01 Delta_ex -0.9938397E-01 Delta_ec 0.1870363E-01 Delta_et -0.2580622E+00 Pxc 0.7544424E+01 Qxc -0.5313620E+01 3,-1 47 3 -1 -0.792688 -2.464193 1.901185 Rho 0.1341751E+00 |GRAD(Rho)| 0.1370657E-15 GRAD(Rho)x -0.4038653E-16 GRAD(Rho)y 0.5547558E-16 GRAD(Rho)z -0.1186524E-15 Laplacian 0.5641130E+00 (-1/4)Del**2(Rho)) -0.1410283E+00 Diamond 0.9967174E+00 Metallicity 0.4295699E+01 Ellipticity 0.1249599E-01 Gb(Abramov) 0.1949880E+00 Vb(Abramov) -0.2489477E+00 Hb(Abramov) -0.5395974E-01 Ex_ueg -0.5073190E-01 Ec_ueg -0.7438327E-02 Delta_ex -0.5891816E-01 Delta_ec 0.1464310E-01 Delta_et -0.1916020E+00 Pxc 0.6820338E+01 Qxc -0.4023612E+01 3,-1 48 3 -1 -0.593582 -1.878646 3.347816 Rho 0.2300958E+00 |GRAD(Rho)| 0.8295807E-15 GRAD(Rho)x -0.6065569E-15 GRAD(Rho)y 0.4019680E-15 GRAD(Rho)z 0.3983901E-15 Laplacian 0.8063375E+00 (-1/4)Del**2(Rho)) -0.2015844E+00 Diamond 0.2744581E+01 Metallicity 0.7383759E+01 Ellipticity 0.3050788E-02 Gb(Abramov) 0.3824647E+00 Vb(Abramov) -0.5633450E+00 Hb(Abramov) -0.1808803E+00 Ex_ueg -0.1041350E+00 Ec_ueg -0.1375715E-01 Delta_ex -0.9654849E-01 Delta_ec 0.1837442E-01 Delta_et -0.2555155E+00 Pxc 0.7569516E+01 Qxc -0.5254507E+01 3,-1 49 3 -1 0.442301 1.777419 -1.575206 Rho 0.7027805E-01 |GRAD(Rho)| 0.1175185E-15 GRAD(Rho)x 0.2191486E-16 GRAD(Rho)y -0.3517982E-16 GRAD(Rho)z 0.1099669E-15 Laplacian 0.2838716E+00 (-1/4)Del**2(Rho)) -0.7096789E-01 Diamond 0.2241965E+00 Metallicity 0.2905299E+01 Ellipticity 0.4362937E-01 Gb(Abramov) 0.8167575E-01 Vb(Abramov) -0.9238361E-01 Hb(Abramov) -0.1070786E-01 Ex_ueg -0.2141960E-01 Ec_ueg -0.3563161E-02 Delta_ex -0.2536379E-01 Delta_ec 0.8220936E-02 Delta_et -0.9436550E-01 Pxc 0.6011405E+01 Qxc -0.3085268E+01 3,-1 50 3 -1 0.040919 0.104985 0.984886 Rho 0.1612005E+00 |GRAD(Rho)| 0.3312689E-13 GRAD(Rho)x -0.1788326E-13 GRAD(Rho)y 0.9759554E-14 GRAD(Rho)z -0.2612147E-13 Laplacian 0.3778797E+00 (-1/4)Del**2(Rho)) -0.9446994E-01 Diamond 0.8648671E+00 Metallicity 0.8707033E+01 Ellipticity 0.2489831E-01 Gb(Abramov) 0.2000721E+00 Vb(Abramov) -0.3056743E+00 Hb(Abramov) -0.1056022E+00 Ex_ueg -0.6479481E-01 Ec_ueg -0.9164320E-02 Delta_ex -0.4157966E-01 Delta_ec 0.9899179E-02 Delta_et -0.1342802E+00 Pxc 0.7070335E+01 Qxc -0.4200315E+01 3,-1 51 3 -1 0.119150 1.018265 0.004022 Rho 0.1540438E+00 |GRAD(Rho)| 0.1592653E-11 GRAD(Rho)x -0.9996240E-12 GRAD(Rho)y -0.6095784E-12 GRAD(Rho)z 0.1079680E-11 Laplacian 0.3532560E+00 (-1/4)Del**2(Rho)) -0.8831401E-01 Diamond 0.7684377E+00 Metallicity 0.8635030E+01 Ellipticity 0.2734513E-01 Gb(Abramov) 0.1859750E+00 Vb(Abramov) -0.2836360E+00 Hb(Abramov) -0.9766102E-01 Ex_ueg -0.6098794E-01 Ec_ueg -0.8702875E-02 Delta_ex -0.3846761E-01 Delta_ec 0.9406993E-02 Delta_et -0.1268888E+00 Pxc 0.7007792E+01 Qxc -0.4089257E+01 3,-1 52 3 +1 1.065349 0.964574 0.917540 Rho 0.1541479E-01 |GRAD(Rho)| 0.1983652E-16 GRAD(Rho)x -0.1982099E-16 GRAD(Rho)y 0.5199194E-18 GRAD(Rho)z -0.5878409E-18 Laplacian 0.5918378E-01 (-1/4)Del**2(Rho)) -0.1479594E-01 Diamond 0.3499609E-02 Metallicity 0.1111663E+01 Ellipticity -0.1858672E+01 Gb(Abramov) 0.1260531E-01 Vb(Abramov) -0.1041468E-01 Hb(Abramov) 0.2190630E-02 Ex_ueg -0.2833362E-02 Ec_ueg -0.6194167E-03 Delta_ex -0.3141659E-02 Delta_ec 0.8251626E-03 Delta_et -0.6535890E-02 Pxc 0.4574242E+01 Qxc -0.3807321E+01 3,+1 53 3 -1 0.819055 -2.220179 2.748835 Rho 0.1493558E+00 |GRAD(Rho)| 0.2740787E-13 GRAD(Rho)x -0.1780070E-13 GRAD(Rho)y -0.1690538E-13 GRAD(Rho)z -0.1218748E-13 Laplacian 0.5531566E+00 (-1/4)Del**2(Rho)) -0.1382891E+00 Diamond 0.1123935E+01 Metallicity 0.5237636E+01 Ellipticity 0.6043525E-01 Gb(Abramov) 0.2129108E+00 Vb(Abramov) -0.2875324E+00 Hb(Abramov) -0.7462164E-01 Ex_ueg -0.5852587E-01 Ec_ueg -0.8402289E-02 Delta_ex -0.5942860E-01 Delta_ec 0.1420625E-01 Delta_et -0.1893583E+00 Pxc 0.6965467E+01 Qxc -0.4183271E+01 3,-1 54 3 -1 0.169583 -1.430746 2.028274 Rho 0.4781668E-01 |GRAD(Rho)| 0.4501463E-14 GRAD(Rho)x -0.1314423E-14 GRAD(Rho)y -0.2566980E-14 GRAD(Rho)z 0.3456309E-14 Laplacian 0.1958331E+00 (-1/4)Del**2(Rho)) -0.4895828E-01 Diamond 0.9426231E-01 Metallicity 0.2216627E+01 Ellipticity 0.4239601E-01 Gb(Abramov) 0.5072589E-01 Vb(Abramov) -0.5249351E-01 Hb(Abramov) -0.1767617E-02 Ex_ueg -0.1281812E-01 Ec_ueg -0.2294548E-02 Delta_ex -0.1597782E-01 Delta_ec 0.5905230E-02 Delta_et -0.6156211E-01 Pxc 0.5586337E+01 Qxc -0.2705707E+01 3,-1 55 3 +1 1.407197 2.108175 -1.183514 Rho 0.3919504E-01 |GRAD(Rho)| 0.5047623E-16 GRAD(Rho)x -0.1844563E-16 GRAD(Rho)y -0.2425379E-16 GRAD(Rho)z 0.4024129E-16 Laplacian 0.1703712E+00 (-1/4)Del**2(Rho)) -0.4259281E-01 Diamond 0.4111275E-01 Metallicity 0.1829232E+01 Ellipticity -0.5817069E+01 Gb(Abramov) 0.4138056E-01 Vb(Abramov) -0.4016831E-01 Hb(Abramov) 0.1212250E-02 Ex_ueg -0.9833161E-02 Ec_ueg -0.1826956E-02 Delta_ex -0.1194984E-01 Delta_ec 0.2858383E-02 Delta_et -0.2802638E-01 Pxc 0.5382266E+01 Qxc -0.4180630E+01 3,+1 56 3 +1 0.806727 -1.435430 2.165827 Rho 0.3471346E-01 |GRAD(Rho)| 0.4166944E-14 GRAD(Rho)x 0.1427574E-14 GRAD(Rho)y -0.2975691E-14 GRAD(Rho)z 0.2543760E-14 Laplacian 0.1457518E+00 (-1/4)Del**2(Rho)) -0.3643794E-01 Diamond 0.2585820E-01 Metallicity 0.1746475E+01 Ellipticity -0.2572735E+01 Gb(Abramov) 0.3489829E-01 Vb(Abramov) -0.3335864E-01 Hb(Abramov) 0.1539654E-02 Ex_ueg -0.8363387E-02 Ec_ueg -0.1589198E-02 Delta_ex -0.9616328E-02 Delta_ec 0.1958827E-02 Delta_et -0.1866743E-01 Pxc 0.5262645E+01 Qxc -0.4909227E+01 3,+1 57 3 -1 0.397792 1.534865 -3.225582 Rho 0.2428727E+00 |GRAD(Rho)| 0.3272434E-15 GRAD(Rho)x 0.1352271E-15 GRAD(Rho)y -0.4282599E-16 GRAD(Rho)z -0.2949030E-15 Laplacian 0.8635970E+00 (-1/4)Del**2(Rho)) -0.2158992E+00 Diamond 0.3121842E+01 Metallicity 0.7543970E+01 Ellipticity 0.9480352E-02 Gb(Abramov) 0.4153891E+00 Vb(Abramov) -0.6148789E+00 Hb(Abramov) -0.1994898E+00 Ex_ueg -0.1119155E+00 Ec_ueg -0.1463792E-01 Delta_ex -0.1047881E+00 Delta_ec 0.1922990E-01 Delta_et -0.2674554E+00 Pxc 0.7645583E+01 Qxc -0.5449227E+01 3,-1 58 3 -1 1.129323 2.549906 -2.275277 Rho 0.1487740E+00 |GRAD(Rho)| 0.1804598E-14 GRAD(Rho)x 0.1145758E-14 GRAD(Rho)y -0.4853160E-16 GRAD(Rho)z 0.1393362E-14 Laplacian 0.5625716E+00 (-1/4)Del**2(Rho)) -0.1406429E+00 Diamond 0.1145587E+01 Metallicity 0.5116589E+01 Ellipticity 0.6844009E-01 Gb(Abramov) 0.2136972E+00 Vb(Abramov) -0.2867516E+00 Hb(Abramov) -0.7305434E-01 Ex_ueg -0.5822210E-01 Ec_ueg -0.8365079E-02 Delta_ex -0.6046156E-01 Delta_ec 0.1460344E-01 Delta_et -0.1948629E+00 Pxc 0.6960137E+01 Qxc -0.4140227E+01 3,-1 59 3 -1 2.374682 0.594700 1.849386 Rho 0.1341962E+00 |GRAD(Rho)| 0.3024821E-15 GRAD(Rho)x -0.1888206E-16 GRAD(Rho)y -0.2823669E-15 GRAD(Rho)z -0.1068075E-15 Laplacian 0.5504573E+00 (-1/4)Del**2(Rho)) -0.1376143E+00 Diamond 0.9725996E+00 Metallicity 0.4403420E+01 Ellipticity 0.2171945E-02 Gb(Abramov) 0.1927385E+00 Vb(Abramov) -0.2478627E+00 Hb(Abramov) -0.5512418E-01 Ex_ueg -0.5074254E-01 Ec_ueg -0.7439657E-02 Delta_ex -0.5749209E-01 Delta_ec 0.1428451E-01 Delta_et -0.1869074E+00 Pxc 0.6820549E+01 Qxc -0.4024787E+01 3,-1 60 3 -1 1.620246 1.827751 -0.411255 Rho 0.7318657E-01 |GRAD(Rho)| 0.1865401E-15 GRAD(Rho)x -0.1720527E-15 GRAD(Rho)y -0.6597794E-16 GRAD(Rho)z -0.2901723E-16 Laplacian 0.2861721E+00 (-1/4)Del**2(Rho)) -0.7154303E-01 Diamond 0.2373808E+00 Metallicity 0.3083459E+01 Ellipticity 0.6166683E-01 Gb(Abramov) 0.8446201E-01 Vb(Abramov) -0.9738100E-01 Hb(Abramov) -0.1291899E-01 Ex_ueg -0.2260963E-01 Ec_ueg -0.3731845E-02 Delta_ex -0.2580227E-01 Delta_ec 0.8217733E-02 Delta_et -0.9521150E-01 Pxc 0.6058567E+01 Qxc -0.3139828E+01 3,-1 61 3 -1 2.452783 1.831376 0.644260 Rho 0.1322732E+00 |GRAD(Rho)| 0.4336428E-12 GRAD(Rho)x -0.4134590E-12 GRAD(Rho)y 0.1016091E-12 GRAD(Rho)z 0.8230016E-13 Laplacian 0.5401755E+00 (-1/4)Del**2(Rho)) -0.1350439E+00 Diamond 0.9392111E+00 Metallicity 0.4380579E+01 Ellipticity 0.8455652E-02 Gb(Abramov) 0.1886243E+00 Vb(Abramov) -0.2422047E+00 Hb(Abramov) -0.5358042E-01 Ex_ueg -0.4977534E-01 Ec_ueg -0.7318595E-02 Delta_ex -0.5623535E-01 Delta_ec 0.1409148E-01 Delta_et -0.1840110E+00 Pxc 0.6801216E+01 Qxc -0.3990734E+01 3,-1 62 3 -1 2.242403 2.586540 -1.160596 Rho 0.1268263E+00 |GRAD(Rho)| 0.6781905E-16 GRAD(Rho)x -0.4002061E-16 GRAD(Rho)y 0.3005273E-16 GRAD(Rho)z 0.4576688E-16 Laplacian 0.4785295E+00 (-1/4)Del**2(Rho)) -0.1196324E+00 Diamond 0.7986038E+00 Metallicity 0.4610205E+01 Ellipticity 0.6839750E-01 Gb(Abramov) 0.1716765E+00 Vb(Abramov) -0.2237207E+00 Hb(Abramov) -0.5204416E-01 Ex_ueg -0.4706134E-01 Ec_ueg -0.6977018E-02 Delta_ex -0.4940946E-01 Delta_ec 0.1277788E-01 Delta_et -0.1660262E+00 Pxc 0.6745194E+01 Qxc -0.3866797E+01 3,-1 63 3 -1 2.785113 3.186106 0.108164 Rho 0.2283371E+00 |GRAD(Rho)| 0.5559447E-15 GRAD(Rho)x -0.1784597E-15 GRAD(Rho)y -0.5231818E-15 GRAD(Rho)z -0.5922454E-16 Laplacian 0.8112007E+00 (-1/4)Del**2(Rho)) -0.2028002E+00 Diamond 0.2727591E+01 Metallicity 0.7246233E+01 Ellipticity 0.2793142E-01 Gb(Abramov) 0.3801230E+00 Vb(Abramov) -0.5574458E+00 Hb(Abramov) -0.1773228E+00 Ex_ueg -0.1030751E+00 Ec_ueg -0.1363662E-01 Delta_ex -0.9689146E-01 Delta_ec 0.1844303E-01 Delta_et -0.2560262E+00 Pxc 0.7558699E+01 Qxc -0.5253553E+01 3,-1 64 3 -1 3.268552 -0.600057 2.005387 Rho 0.2300313E+00 |GRAD(Rho)| 0.6153243E-15 GRAD(Rho)x -0.5197123E-15 GRAD(Rho)y 0.1551222E-15 GRAD(Rho)z 0.2906204E-15 Laplacian 0.8228814E+00 (-1/4)Del**2(Rho)) -0.2057203E+00 Diamond 0.2794100E+01 Metallicity 0.7231929E+01 Ellipticity 0.2951292E-01 Gb(Abramov) 0.3851060E+00 Vb(Abramov) -0.5644917E+00 Hb(Abramov) -0.1793857E+00 Ex_ueg -0.1040961E+00 Ec_ueg -0.1375273E-01 Delta_ex -0.9848931E-01 Delta_ec 0.1869411E-01 Delta_et -0.2597159E+00 Pxc 0.7569121E+01 Qxc -0.5268467E+01 3,-1 65 3 -1 2.585241 0.005110 3.206587 Rho 0.2288379E+00 |GRAD(Rho)| 0.3491870E-12 GRAD(Rho)x -0.4625796E-13 GRAD(Rho)y -0.1129591E-12 GRAD(Rho)z -0.3271574E-12 Laplacian 0.8114795E+00 (-1/4)Del**2(Rho)) -0.2028699E+00 Diamond 0.2737915E+01 Metallicity 0.7270241E+01 Ellipticity 0.2669900E-01 Gb(Abramov) 0.3810654E+00 Vb(Abramov) -0.5592609E+00 Hb(Abramov) -0.1781955E+00 Ex_ueg -0.1033766E+00 Ec_ueg -0.1367092E-01 Delta_ex -0.9699220E-01 Delta_ec 0.1845989E-01 Delta_et -0.2563804E+00 Pxc 0.7561788E+01 Qxc -0.5254214E+01 3,-1 66 3 -1 3.437054 1.967192 -0.480503 Rho 0.2302787E+00 |GRAD(Rho)| 0.5206656E-15 GRAD(Rho)x -0.4463660E-15 GRAD(Rho)y 0.1070108E-15 GRAD(Rho)z 0.2457615E-15 Laplacian 0.8179702E+00 (-1/4)Del**2(Rho)) -0.2044926E+00 Diamond 0.2785654E+01 Metallicity 0.7288398E+01 Ellipticity 0.2482062E-01 Gb(Abramov) 0.3847322E+00 Vb(Abramov) -0.5649719E+00 Hb(Abramov) -0.1802397E+00 Ex_ueg -0.1042454E+00 Ec_ueg -0.1376970E-01 Delta_ex -0.9795486E-01 Delta_ec 0.1862333E-01 Delta_et -0.2589388E+00 Pxc 0.7570636E+01 Qxc -0.5259794E+01 3,-1 67 3 -1 -2.378068 -1.991992 -1.282905 Rho 0.1482617E+00 |GRAD(Rho)| 0.3310699E-14 GRAD(Rho)x 0.1935125E-14 GRAD(Rho)y -0.2043450E-14 GRAD(Rho)z 0.1743655E-14 Laplacian 0.5633943E+00 (-1/4)Del**2(Rho)) -0.1408486E+00 Diamond 0.1141916E+01 Metallicity 0.5079826E+01 Ellipticity 0.5738066E-01 Gb(Abramov) 0.2131468E+00 Vb(Abramov) -0.2854449E+00 Hb(Abramov) -0.7229818E-01 Ex_ueg -0.5795491E-01 Ec_ueg -0.8332328E-02 Delta_ex -0.6049285E-01 Delta_ec 0.1462629E-01 Delta_et -0.1950454E+00 Pxc 0.6955428E+01 Qxc -0.4135899E+01 3,-1 68 3 -1 -2.855512 -0.627179 -1.926574 Rho 0.1296142E+00 |GRAD(Rho)| 0.4768042E-14 GRAD(Rho)x 0.2909002E-14 GRAD(Rho)y -0.1086398E-14 GRAD(Rho)z 0.3618242E-14 Laplacian 0.4838015E+00 (-1/4)Del**2(Rho)) -0.1209504E+00 Diamond 0.8304914E+00 Metallicity 0.4728245E+01 Ellipticity 0.5888551E-01 Gb(Abramov) 0.1759474E+00 Vb(Abramov) -0.2309445E+00 Hb(Abramov) -0.5499705E-01 Ex_ueg -0.4844567E-01 Ec_ueg -0.7151597E-02 Delta_ex -0.5023601E-01 Delta_ec 0.1288935E-01 Delta_et -0.1681502E+00 Pxc 0.6774105E+01 Qxc -0.3897481E+01 3,-1 69 3 -1 2.036966 -1.232382 2.574879 Rho 0.1172418E+00 |GRAD(Rho)| 0.1939437E-12 GRAD(Rho)x 0.1098273E-12 GRAD(Rho)y 0.1577132E-12 GRAD(Rho)z -0.2605104E-13 Laplacian 0.4412580E+00 (-1/4)Del**2(Rho)) -0.1103145E+00 Diamond 0.6701202E+00 Metallicity 0.4385892E+01 Ellipticity 0.5000821E-01 Gb(Abramov) 0.1541809E+00 Vb(Abramov) -0.1980473E+00 Hb(Abramov) -0.4386642E-01 Ex_ueg -0.4238007E-01 Ec_ueg -0.6380849E-02 Delta_ex -0.4471680E-01 Delta_ec 0.1200341E-01 Delta_et -0.1538509E+00 Pxc 0.6641760E+01 Qxc -0.3725342E+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 33 34 53 54 48 47 46 69 57 49 58 44 39 32 66 60 61 62 63 67 38 37 34 36 68 35 30 31 45 59 65 64 50 41 51 43 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 1.904567 2.364870 1.733949 1.926899 1.739283 2.002663 1.739474 2.225894 1.929900 1.748227 1.931760 1.738824 1.733436 2.191472 1.938551 1.969940 1.736865 1.929831 1.738345 2.276377 1.747818 1.910676 1.961061 2.227180 1.730644 1.940232 2.154759 1.932559 1.736171 1.733766 1.762037 1.762689 1.781565 1.647631 1.905070 2.366574 1.734022 1.927323 1.739318 2.003787 1.739548 2.227482 1.930478 1.748236 1.932149 1.738867 1.733475 2.193067 1.939230 1.970916 1.736901 1.930444 1.738426 2.278146 1.747831 1.910937 1.962024 2.229043 1.730729 1.940873 2.156396 1.933256 1.736212 1.733805 1.762159 1.762729 1.781609 1.647634 25 27 24 24 23 23 23 25 25 23 25 22 23 27 25 25 23 23 24 27 22 25 23 25 22 25 26 26 23 23 24 23 24 21 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 Mo O W O O Mo O W Mo O Mo O O O O O As O O O O O O O O O O O O 2.2228 -0.9335 2.4132 -0.7889 -0.7101 2.2192 -0.7154 2.4238 2.1894 -0.9670 2.2107 -0.7868 -1.0257 -1.0489 -1.0415 -0.8707 2.0396 -0.7952 -0.7172 -0.9618 -0.9629 -0.8002 -0.9927 -0.7243 -0.7206 -0.9928 -0.7237 -0.7229 -0.7159 1.9773 1.9448 2.1085 1.9682 1.9764 1.9899 1.9781 2.1068 2.0033 1.9414 1.9837 1.9681 1.9287 1.9244 1.9232 1.9623 0.9223 1.9637 1.9793 1.9361 1.9411 1.9643 1.9372 1.9793 1.9774 1.9311 1.9775 1.9753 1.9786 6.1215 4.9588 6.1053 4.7840 4.7014 6.1178 4.7039 6.0992 6.1231 4.9934 6.1292 4.7822 5.0651 5.0938 5.0855 4.8752 1.5043 4.7969 4.7041 4.9982 4.9900 4.8012 5.0251 4.7117 4.7102 5.0339 4.7134 4.7155 4.7041 3.6784 0.0298 3.3462 0.0366 0.0323 3.6731 0.0334 3.3431 3.6842 0.0322 3.6764 0.0364 0.0319 0.0306 0.0328 0.0333 10.5339 0.0347 0.0338 0.0274 0.0318 0.0346 0.0304 0.0333 0.0330 0.0278 0.0327 0.0321 0.0332 0.0000 0.0000 14.0268 0.0000 0.0000 0.0000 0.0000 14.0270 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 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 29 Mo O W O O Mo O W Mo O Mo O O O O O As O O O O O O O O O O O O 3.108699 -1.185923 2.434181 -0.830118 -0.998387 3.106806 -0.995159 2.446771 3.102433 -1.069613 3.106777 -0.827275 -1.192276 -1.141318 -1.137216 -1.003907 2.285078 -0.837346 -0.993070 -1.243695 -1.067178 -0.841548 -1.113953 -1.006314 -0.997358 -1.113028 -1.001398 -1.001976 -0.992688 2.322153 -0.962659 1.938107 -0.714569 -0.775576 2.321653 -0.759990 1.952600 2.318426 -0.858012 2.323570 -0.713735 -0.939417 -0.877168 -0.861885 -0.876328 1.750359 -0.723419 -0.754335 -0.967119 -0.861490 -0.725073 -0.869365 -0.772585 -0.763809 -0.853344 -0.771601 -0.774440 -0.750948 2.435512 -1.019596 2.065427 -0.727591 -0.790157 2.488288 -0.792348 2.108025 2.472027 -0.932710 2.489371 -0.764107 -0.976027 -0.960065 -1.006663 -0.865403 1.839556 -0.719987 -0.778295 -1.046342 -0.902110 -0.742960 -0.950636 -0.800890 -0.797694 -0.970472 -0.802130 -0.773660 -0.778363 -1.31195509 -1.49810215 1.52347242 2.50729025 7.91925229 -29.34078996 -36.62646060 4.40845908 36.67111728 -12.32771137 -185.5174 233.8486 -83.5399 -197.2412 -12.0753 -244.5251 Jun10-2024 15:28:26 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:38 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:50 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:04 Nodes: 1 Procs: 1 Jun10-2024 15:29:10 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:22 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -8.87872696 -8.97497210 -8.97801253 -8.98048034 -8.98163538 -8.98299406 -8.98358959 -8.98436576 -8.98507446 -8.98543276 -8.98569953 -8.98574248 -8.98581753 -8.98595345 -8.98600213 -8.98607562 -8.98610571 -8.98613876 -8.98616102 -8.98614831 -8.98592601 -8.98609279 -8.98607308 -8.98600849 -8.98603705 -8.98608493 -8.98611366 -8.98606909 -8.98606229 -8.98608720 -8.98611281 -8.98610895 -8.98611599 -8.98611684 -8.98613214 GEOMETRY CONVERGED