ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:49:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.00 0.42 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 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:49:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 0 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:49:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 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 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 0 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 03:49:03 Nodes: 1 Procs: 1 Mar10-2024 03:49:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:49:05 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 0.51 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 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 0 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 03:49:03 Nodes: 1 Procs: 1 Mar10-2024 03:49:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 03:49:05 Nodes: 1 Procs: 1 Mar10-2024 03:49:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:49:07 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1254.162360999999 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0.3187909E+03 3,-3 13 3 -3 -3.369647 -1.966486 1.705182 Rho 0.3193491E+03 3,-3 14 3 -3 -3.767667 -2.437963 -0.966904 Rho 0.3193312E+03 3,-3 15 3 -3 2.619619 -1.825017 -0.897015 Rho 0.3189302E+03 3,-3 16 3 -3 1.194030 1.903256 -2.456936 Rho 0.3193432E+03 3,-3 17 3 -3 0.503804 -0.566723 2.598902 Rho 0.3187341E+03 3,-3 18 3 -3 5.011766 -0.430890 -0.161191 Rho 0.3193428E+03 3,-3 19 3 -3 0.656330 1.660978 1.280694 Rho 0.3189027E+03 3,-3 20 3 -3 0.720277 -2.433366 -0.826479 Rho 0.4361415E+07 3,-3 21 3 -3 1.088351 2.282161 -0.759669 Rho 0.4361415E+07 3,-3 22 3 -3 -2.804233 -1.495067 0.132888 Rho 0.4361416E+07 3,-3 23 3 -3 -2.627494 1.956248 -0.170638 Rho 0.4361416E+07 3,-3 24 3 -3 3.297033 -0.373246 0.101404 Rho 0.4361416E+07 3,-3 25 3 -3 0.078023 0.225789 1.290373 Rho 0.2439622E+04 3,-3 26 3 -3 1.511820 -0.667683 2.551450 Rho 0.4188058E+00 3,-3 27 3 -1 -3.148535 -0.560618 -0.116552 Rho 0.1450859E+00 |GRAD(Rho)| 0.5239454E-16 GRAD(Rho)x 0.2459106E-16 GRAD(Rho)y -0.4553649E-16 GRAD(Rho)z 0.8178950E-17 Laplacian 0.5724527E+00 (-1/4)Del**2(Rho)) -0.1431132E+00 Diamond 0.1127597E+01 Metallicity 0.4822241E+01 Ellipticity 0.4051056E-01 Gb(Abramov) 0.2104298E+00 Vb(Abramov) -0.2777465E+00 Hb(Abramov) -0.6731665E-01 Ex_ueg -0.5630566E-01 Ec_ueg -0.8129687E-02 Delta_ex -0.6111139E-01 Delta_ec 0.1488658E-01 Delta_et -0.1977668E+00 Pxc 0.6925932E+01 Qxc -0.4105132E+01 3,-1 28 3 -1 -3.068691 1.038532 -0.256980 Rho 0.1486857E+00 |GRAD(Rho)| 0.3330112E-15 GRAD(Rho)x -0.3453184E-16 GRAD(Rho)y -0.3294077E-15 GRAD(Rho)z -0.3456233E-16 Laplacian 0.5886421E+00 (-1/4)Del**2(Rho)) -0.1471605E+00 Diamond 0.1188987E+01 Metallicity 0.4885144E+01 Ellipticity 0.3566356E-01 Gb(Abramov) 0.2179237E+00 Vb(Abramov) -0.2886870E+00 Hb(Abramov) -0.7076322E-01 Ex_ueg -0.5817604E-01 Ec_ueg -0.8359436E-02 Delta_ex -0.6316523E-01 Delta_ec 0.1512344E-01 Delta_et -0.2014295E+00 Pxc 0.6959326E+01 Qxc -0.4176645E+01 3,-1 29 3 -1 -1.887907 -1.890525 -0.038771 Rho 0.1525006E+00 |GRAD(Rho)| 0.4315638E-14 GRAD(Rho)x 0.3781101E-14 GRAD(Rho)y 0.7887435E-15 GRAD(Rho)z -0.1925069E-14 Laplacian 0.6478670E+00 (-1/4)Del**2(Rho)) -0.1619667E+00 Diamond 0.1344311E+01 Metallicity 0.4629988E+01 Ellipticity 0.1246702E-01 Gb(Abramov) 0.2329618E+00 Vb(Abramov) -0.3039569E+00 Hb(Abramov) -0.7099510E-01 Ex_ueg -0.6017467E-01 Ec_ueg -0.8603779E-02 Delta_ex -0.6990792E-01 Delta_ec 0.1645867E-01 Delta_et -0.2198055E+00 Pxc 0.6993981E+01 Qxc -0.4247482E+01 3,-1 30 3 +1 -0.693088 1.288899 0.304655 Rho 0.1354641E-01 |GRAD(Rho)| 0.8232671E-15 GRAD(Rho)x -0.6308943E-15 GRAD(Rho)y -0.3680705E-15 GRAD(Rho)z 0.3798227E-15 Laplacian 0.5629784E-01 (-1/4)Del**2(Rho)) -0.1407446E-01 Diamond 0.2895172E-02 Metallicity 0.9422411E+00 Ellipticity -0.1634849E+01 Gb(Abramov) 0.1159323E-01 Vb(Abramov) -0.9111998E-02 Hb(Abramov) 0.2481231E-02 Ex_ueg -0.2384977E-02 Ec_ueg -0.5314194E-03 Delta_ex -0.2914399E-02 Delta_ec 0.8321086E-03 Delta_et -0.6353529E-02 Pxc 0.4487938E+01 Qxc -0.3502426E+01 3,+1 31 3 -1 0.359987 -0.059271 0.785261 Rho 0.1837649E+00 |GRAD(Rho)| 0.3970427E-11 GRAD(Rho)x -0.1688141E-11 GRAD(Rho)y 0.1845709E-11 GRAD(Rho)z 0.3083477E-11 Laplacian 0.5554105E+00 (-1/4)Del**2(Rho)) -0.1388526E+00 Diamond 0.1578251E+01 Metallicity 0.7369479E+01 Ellipticity 0.2728928E-01 Gb(Abramov) 0.2631137E+00 Vb(Abramov) -0.3873747E+00 Hb(Abramov) -0.1242611E+00 Ex_ueg -0.7716172E-01 Ec_ueg -0.1063897E-01 Delta_ex -0.6381826E-01 Delta_ec 0.1530265E-01 Delta_et -0.2146689E+00 Pxc 0.7252743E+01 Qxc -0.4170405E+01 3,-1 32 3 -1 0.265302 -0.093677 1.812053 Rho 0.1929661E+00 |GRAD(Rho)| 0.2822266E-15 GRAD(Rho)x -0.4600344E-16 GRAD(Rho)y 0.1231663E-15 GRAD(Rho)z 0.2497310E-15 Laplacian 0.5688225E+00 (-1/4)Del**2(Rho)) -0.1422056E+00 Diamond 0.1788539E+01 Metallicity 0.7806175E+01 Ellipticity 0.9901071E-01 Gb(Abramov) 0.2798174E+00 Vb(Abramov) -0.4174292E+00 Hb(Abramov) -0.1376118E+00 Ex_ueg -0.8235562E-01 Ec_ueg -0.1124869E-01 Delta_ex -0.6668204E-01 Delta_ec 0.1642839E-01 Delta_et -0.2347000E+00 Pxc 0.7321349E+01 Qxc -0.4058952E+01 3,-1 33 3 -1 1.144611 2.073929 -1.677863 Rho 0.2412638E+00 |GRAD(Rho)| 0.2778104E-15 GRAD(Rho)x 0.8420185E-16 GRAD(Rho)y 0.1021861E-16 GRAD(Rho)z 0.2645453E-15 Laplacian 0.8960589E+00 (-1/4)Del**2(Rho)) -0.2240147E+00 Diamond 0.3172742E+01 Metallicity 0.7190572E+01 Ellipticity 0.3074343E-01 Gb(Abramov) 0.4178088E+00 Vb(Abramov) -0.6116029E+00 Hb(Abramov) -0.1937941E+00 Ex_ueg -0.1109280E+00 Ec_ueg -0.1452652E-01 Delta_ex -0.1083238E+00 Delta_ec 0.1960853E-01 Delta_et -0.2709694E+00 Pxc 0.7636242E+01 Qxc -0.5524318E+01 3,-1 34 3 -1 1.985779 1.790433 -0.522633 Rho 0.1258720E+00 |GRAD(Rho)| 0.1474632E-15 GRAD(Rho)x -0.1323946E-15 GRAD(Rho)y 0.4692563E-16 GRAD(Rho)z -0.4488936E-16 Laplacian 0.5072716E+00 (-1/4)Del**2(Rho)) -0.1268179E+00 Diamond 0.8431173E+00 Metallicity 0.4294587E+01 Ellipticity 0.1361658E-01 Gb(Abramov) 0.1753170E+00 Vb(Abramov) -0.2238161E+00 Hb(Abramov) -0.4849911E-01 Ex_ueg -0.4658979E-01 Ec_ueg -0.6917378E-02 Delta_ex -0.5233528E-01 Delta_ec 0.1366381E-01 Delta_et -0.1774767E+00 Pxc 0.6735181E+01 Qxc -0.3830211E+01 3,-1 35 3 -1 2.920505 -1.144015 -0.425372 Rho 0.1635544E+00 |GRAD(Rho)| 0.8203036E-13 GRAD(Rho)x -0.8752344E-14 GRAD(Rho)y 0.7865518E-13 GRAD(Rho)z 0.2158098E-13 Laplacian 0.6323329E+00 (-1/4)Del**2(Rho)) -0.1580832E+00 Diamond 0.1428564E+01 Metallicity 0.5330537E+01 Ellipticity 0.5116108E-01 Gb(Abramov) 0.2458335E+00 Vb(Abramov) -0.3335839E+00 Hb(Abramov) -0.8775033E-01 Ex_ueg -0.6605939E-01 Ec_ueg -0.9316760E-02 Delta_ex -0.6943527E-01 Delta_ec 0.1580662E-01 Delta_et -0.2131074E+00 Pxc 0.7090382E+01 Qxc -0.4392797E+01 3,-1 36 3 -1 3.166193 -0.527103 1.033965 Rho 0.2265684E+00 |GRAD(Rho)| 0.3446487E-14 GRAD(Rho)x 0.3246481E-14 GRAD(Rho)y -0.1354440E-15 GRAD(Rho)z -0.1149037E-14 Laplacian 0.8253803E+00 (-1/4)Del**2(Rho)) -0.2063451E+00 Diamond 0.2728765E+01 Metallicity 0.7030041E+01 Ellipticity 0.2142213E-01 Gb(Abramov) 0.3793324E+00 Vb(Abramov) -0.5523197E+00 Hb(Abramov) -0.1729873E+00 Ex_ueg -0.1020119E+00 Ec_ueg -0.1351557E-01 Delta_ex -0.9826800E-01 Delta_ec 0.1859532E-01 Delta_et -0.2571745E+00 Pxc 0.7547732E+01 Qxc -0.5284556E+01 3,-1 37 3 -1 3.019740 0.562836 -0.131355 Rho 0.1639990E+00 |GRAD(Rho)| 0.2622935E-15 GRAD(Rho)x 0.1842059E-15 GRAD(Rho)y -0.6697659E-16 GRAD(Rho)z -0.1742991E-15 Laplacian 0.6602189E+00 (-1/4)Del**2(Rho)) -0.1650547E+00 Diamond 0.1483776E+01 Metallicity 0.5128542E+01 Ellipticity 0.4517547E-01 Gb(Abramov) 0.2511182E+00 Vb(Abramov) -0.3371816E+00 Hb(Abramov) -0.8606345E-01 Ex_ueg -0.6629896E-01 Ec_ueg -0.9345594E-02 Delta_ex -0.7243433E-01 Delta_ec 0.1629242E-01 Delta_et -0.2192114E+00 Pxc 0.7094141E+01 Qxc -0.4445891E+01 3,-1 38 3 +1 -0.663771 -0.977908 0.385955 Rho 0.1313611E-01 |GRAD(Rho)| 0.3074004E-15 GRAD(Rho)x 0.1786414E-15 GRAD(Rho)y -0.1958395E-15 GRAD(Rho)z -0.1556571E-15 Laplacian 0.5957273E-01 (-1/4)Del**2(Rho)) -0.1489318E-01 Diamond 0.2911700E-02 Metallicity 0.8459476E+00 Ellipticity -0.1476785E+01 Gb(Abramov) 0.1202860E-01 Vb(Abramov) -0.9164011E-02 Hb(Abramov) 0.2864585E-02 Ex_ueg -0.2289148E-02 Ec_ueg -0.5122664E-03 Delta_ex -0.3052783E-02 Delta_ec 0.8688786E-03 Delta_et -0.6590481E-02 Pxc 0.4468668E+01 Qxc -0.3513475E+01 3,+1 39 3 -1 -2.070649 -0.644148 0.647901 Rho 0.4858642E-01 |GRAD(Rho)| 0.3340313E-14 GRAD(Rho)x -0.1228048E-14 GRAD(Rho)y 0.2703268E-14 GRAD(Rho)z -0.1530336E-14 Laplacian 0.1955988E+00 (-1/4)Del**2(Rho)) -0.4889971E-01 Diamond 0.9596957E-01 Metallicity 0.2279144E+01 Ellipticity 0.1595927E-01 Gb(Abramov) 0.5117471E-01 Vb(Abramov) -0.5344972E-01 Hb(Abramov) -0.2275007E-02 Ex_ueg -0.1309398E-01 Ec_ueg -0.2336886E-02 Delta_ex -0.1601167E-01 Delta_ec 0.5877814E-02 Delta_et -0.6152957E-01 Pxc 0.5603172E+01 Qxc -0.2724085E+01 3,-1 40 3 -1 -3.112155 -1.751662 0.985282 Rho 0.2454602E+00 |GRAD(Rho)| 0.2328470E-14 GRAD(Rho)x 0.1008877E-14 GRAD(Rho)y 0.5844392E-15 GRAD(Rho)z -0.2015532E-14 Laplacian 0.8650926E+00 (-1/4)Del**2(Rho)) -0.2162731E+00 Diamond 0.3167742E+01 Metallicity 0.7665121E+01 Ellipticity 0.3715742E-02 Gb(Abramov) 0.4204754E+00 Vb(Abramov) -0.6246776E+00 Hb(Abramov) -0.2042023E+00 Ex_ueg -0.1135080E+00 Ec_ueg -0.1481738E-01 Delta_ex -0.1052624E+00 Delta_ec 0.1920584E-01 Delta_et -0.2672327E+00 Pxc 0.7660465E+01 Qxc -0.5480748E+01 3,-1 41 3 +1 1.391186 0.798289 -0.223711 Rho 0.1762250E-01 |GRAD(Rho)| 0.1036887E-15 GRAD(Rho)x -0.8690385E-16 GRAD(Rho)y -0.5016304E-16 GRAD(Rho)z 0.2612942E-16 Laplacian 0.6344347E-01 (-1/4)Del**2(Rho)) -0.1586087E-01 Diamond 0.4088380E-02 Metallicity 0.1296201E+01 Ellipticity -0.1911846E+01 Gb(Abramov) 0.1400039E-01 Vb(Abramov) -0.1213991E-01 Hb(Abramov) 0.1860478E-02 Ex_ueg -0.3386948E-02 Ec_ueg -0.7249714E-03 Delta_ex -0.3417445E-02 Delta_ec 0.7542109E-03 Delta_et -0.6239958E-02 Pxc 0.4671837E+01 Qxc -0.4531153E+01 3,+1 42 3 -1 0.851867 1.929509 0.296814 Rho 0.8151206E-01 |GRAD(Rho)| 0.5093268E-16 GRAD(Rho)x -0.3415660E-16 GRAD(Rho)y -0.5555689E-17 GRAD(Rho)z 0.3737109E-16 Laplacian 0.3149519E+00 (-1/4)Del**2(Rho)) -0.7873798E-01 Diamond 0.2979970E+00 Metallicity 0.3352783E+01 Ellipticity 0.7414170E-02 Gb(Abramov) 0.9649054E-01 Vb(Abramov) -0.1142431E+00 Hb(Abramov) -0.1775256E-01 Ex_ueg -0.2610243E-01 Ec_ueg -0.4219475E-02 Delta_ex -0.2910655E-01 Delta_ec 0.8855759E-02 Delta_et -0.1051041E+00 Pxc 0.6186179E+01 Qxc -0.3286737E+01 3,-1 43 3 -1 -3.142049 2.470979 -0.768001 Rho 0.2425744E+00 |GRAD(Rho)| 0.2765872E-15 GRAD(Rho)x 0.1415426E-15 GRAD(Rho)y -0.2301761E-15 GRAD(Rho)z 0.5903481E-16 Laplacian 0.8848445E+00 (-1/4)Del**2(Rho)) -0.2212111E+00 Diamond 0.3157694E+01 Metallicity 0.7347753E+01 Ellipticity 0.1889017E-01 Gb(Abramov) 0.4183749E+00 Vb(Abramov) -0.6155386E+00 Hb(Abramov) -0.1971637E+00 Ex_ueg -0.1117322E+00 Ec_ueg -0.1461726E-01 Delta_ex -0.1071417E+00 Delta_ec 0.1937077E-01 Delta_et -0.2679006E+00 Pxc 0.7643856E+01 Qxc -0.5531103E+01 3,-1 44 3 -1 -2.789746 2.348926 0.670933 Rho 0.2440390E+00 |GRAD(Rho)| 0.2868346E-13 GRAD(Rho)x 0.4817137E-14 GRAD(Rho)y -0.1202543E-13 GRAD(Rho)z -0.2559151E-13 Laplacian 0.8690267E+00 (-1/4)Del**2(Rho)) -0.2172567E+00 Diamond 0.3159562E+01 Metallicity 0.7556933E+01 Ellipticity 0.3722194E-02 Gb(Abramov) 0.4184701E+00 Vb(Abramov) -0.6196836E+00 Hb(Abramov) -0.2012134E+00 Ex_ueg -0.1126326E+00 Ec_ueg -0.1471877E-01 Delta_ex -0.1055785E+00 Delta_ec 0.1932262E-01 Delta_et -0.2687872E+00 Pxc 0.7652312E+01 Qxc -0.5463987E+01 3,-1 45 3 -1 -1.991909 1.036773 0.493647 Rho 0.3593145E-01 |GRAD(Rho)| 0.1070209E-12 GRAD(Rho)x 0.7737675E-13 GRAD(Rho)y 0.1017704E-14 GRAD(Rho)z 0.7392748E-13 Laplacian 0.1373909E+00 (-1/4)Del**2(Rho)) -0.3434772E-01 Diamond 0.4348551E-01 Metallicity 0.1962365E+01 Ellipticity 0.7620088E-01 Gb(Abramov) 0.3413227E-01 Vb(Abramov) -0.3391683E-01 Hb(Abramov) 0.2154456E-03 Ex_ueg -0.8756919E-02 Ec_ueg -0.1653425E-02 Delta_ex -0.1035256E-01 Delta_ec 0.3988343E-02 Delta_et -0.3849465E-01 Pxc 0.5296231E+01 Qxc -0.2595705E+01 3,-1 46 3 -1 -0.542272 0.197631 1.228139 Rho 0.2120321E+00 |GRAD(Rho)| 0.1621593E-13 GRAD(Rho)x 0.1612217E-13 GRAD(Rho)y 0.7632710E-15 GRAD(Rho)z 0.1565095E-14 Laplacian 0.8143823E+00 (-1/4)Del**2(Rho)) -0.2035956E+00 Diamond 0.2726065E+01 Metallicity 0.6379512E+01 Ellipticity 0.2545872E-01 Gb(Abramov) 0.3522038E+00 Vb(Abramov) -0.5008120E+00 Hb(Abramov) -0.1486082E+00 Ex_ueg -0.9337999E-01 Ec_ueg -0.1252724E-01 Delta_ex -0.9681924E-01 Delta_ec 0.2138775E-01 Delta_et -0.3047464E+00 Pxc 0.7454157E+01 Qxc -0.4526854E+01 3,-1 47 3 -1 0.902912 -3.285738 -0.471115 Rho 0.2455161E+00 |GRAD(Rho)| 0.9451711E-14 GRAD(Rho)x 0.8482879E-14 GRAD(Rho)y -0.4050146E-14 GRAD(Rho)z -0.9858650E-15 Laplacian 0.8850966E+00 (-1/4)Del**2(Rho)) -0.2212742E+00 Diamond 0.3227412E+01 Metallicity 0.7494724E+01 Ellipticity 0.3100338E-01 Gb(Abramov) 0.4239142E+00 Vb(Abramov) -0.6265543E+00 Hb(Abramov) -0.2026401E+00 Ex_ueg -0.1135424E+00 Ec_ueg -0.1482126E-01 Delta_ex -0.1076281E+00 Delta_ec 0.1951522E-01 Delta_et -0.2709403E+00 Pxc 0.7660785E+01 Qxc -0.5515085E+01 3,-1 48 3 -1 1.311725 3.190724 -0.682804 Rho 0.2490786E+00 |GRAD(Rho)| 0.5208026E-15 GRAD(Rho)x -0.3216286E-15 GRAD(Rho)y -0.4064674E-15 GRAD(Rho)z -0.5074066E-16 Laplacian 0.8818401E+00 (-1/4)Del**2(Rho)) -0.2204600E+00 Diamond 0.3277986E+01 Metallicity 0.7705204E+01 Ellipticity 0.1492010E-01 Gb(Abramov) 0.4300883E+00 Vb(Abramov) -0.6397165E+00 Hb(Abramov) -0.2096282E+00 Ex_ueg -0.1157445E+00 Ec_ueg -0.1506895E-01 Delta_ex -0.1076688E+00 Delta_ec 0.1941554E-01 Delta_et -0.2699234E+00 Pxc 0.7680993E+01 Qxc -0.5545495E+01 3,-1 49 3 -1 0.047336 2.275117 -0.749933 Rho 0.1301367E+00 |GRAD(Rho)| 0.3143508E-13 GRAD(Rho)x 0.3130647E-13 GRAD(Rho)y 0.1708993E-14 GRAD(Rho)z -0.2269006E-14 Laplacian 0.5487434E+00 (-1/4)Del**2(Rho)) -0.1371859E+00 Diamond 0.9509517E+00 Metallicity 0.4196722E+01 Ellipticity 0.2050792E-01 Gb(Abramov) 0.1874124E+00 Vb(Abramov) -0.2376389E+00 Hb(Abramov) -0.5022654E-01 Ex_ueg -0.4870627E-01 Ec_ueg -0.7184379E-02 Delta_ex -0.5708761E-01 Delta_ec 0.1470048E-01 Delta_et -0.1920800E+00 Pxc 0.6779468E+01 Qxc -0.3883383E+01 3,-1 50 3 +1 1.941636 -0.876508 -0.223545 Rho 0.3102479E-01 |GRAD(Rho)| 0.1700103E-16 GRAD(Rho)x -0.1336290E-16 GRAD(Rho)y 0.8956520E-17 GRAD(Rho)z 0.5499871E-17 Laplacian 0.1229623E+00 (-1/4)Del**2(Rho)) -0.3074058E-01 Diamond 0.1797796E-01 Metallicity 0.1716679E+01 Ellipticity -0.2385749E+01 Gb(Abramov) 0.2928901E-01 Vb(Abramov) -0.2783743E-01 Hb(Abramov) 0.1451576E-02 Ex_ueg -0.7199961E-02 Ec_ueg -0.1396587E-02 Delta_ex -0.7805425E-02 Delta_ec 0.1552121E-02 Delta_et -0.1446161E-01 Pxc 0.5155397E+01 Qxc -0.5028875E+01 3,+1 51 3 -1 2.003434 -0.408428 0.080822 Rho 0.3735870E-01 |GRAD(Rho)| 0.2441382E-16 GRAD(Rho)x -0.2430625E-16 GRAD(Rho)y 0.1243749E-18 GRAD(Rho)z 0.2286000E-17 Laplacian 0.1450788E+00 (-1/4)Del**2(Rho)) -0.3626969E-01 Diamond 0.4671749E-01 Metallicity 0.1983028E+01 Ellipticity 0.1227111E+00 Gb(Abramov) 0.3616710E-01 Vb(Abramov) -0.3606450E-01 Hb(Abramov) 0.1025951E-03 Ex_ueg -0.9223746E-02 Ec_ueg -0.1729062E-02 Delta_ex -0.1092970E-01 Delta_ec 0.4017554E-02 Delta_et -0.3917369E-01 Pxc 0.5334539E+01 Qxc -0.2720486E+01 3,-1 52 3 -1 4.225443 -0.404644 -0.039595 Rho 0.2449617E+00 |GRAD(Rho)| 0.2377367E-13 GRAD(Rho)x -0.2353304E-13 GRAD(Rho)y 0.7771663E-15 GRAD(Rho)z 0.3283167E-14 Laplacian 0.8910647E+00 (-1/4)Del**2(Rho)) -0.2227662E+00 Diamond 0.3215231E+01 Metallicity 0.7416533E+01 Ellipticity 0.1149068E-01 Gb(Abramov) 0.4238695E+00 Vb(Abramov) -0.6249729E+00 Hb(Abramov) -0.2011034E+00 Ex_ueg -0.1132008E+00 Ec_ueg -0.1478278E-01 Delta_ex -0.1081597E+00 Delta_ec 0.1942784E-01 Delta_et -0.2686612E+00 Pxc 0.7657611E+01 Qxc -0.5567251E+01 3,-1 53 3 +1 1.630814 -0.438025 1.365077 Rho 0.1302186E-01 |GRAD(Rho)| 0.6109580E-14 GRAD(Rho)x -0.4289483E-14 GRAD(Rho)y 0.9088325E-16 GRAD(Rho)z 0.4349602E-14 Laplacian 0.5497010E-01 (-1/4)Del**2(Rho)) -0.1374253E-01 Diamond 0.2372442E-02 Metallicity 0.9035280E+00 Ellipticity -0.1428872E+01 Gb(Abramov) 0.1123114E-01 Vb(Abramov) -0.8719761E-02 Hb(Abramov) 0.2511383E-02 Ex_ueg -0.2262641E-02 Ec_ueg -0.5069447E-03 Delta_ex -0.2737348E-02 Delta_ec 0.6711209E-03 Delta_et -0.5164562E-02 Pxc 0.4463290E+01 Qxc -0.4078770E+01 3,+1 54 3 -1 -3.326060 -2.004983 -0.461903 Rho 0.2422404E+00 |GRAD(Rho)| 0.3638687E-10 GRAD(Rho)x -0.2011845E-10 GRAD(Rho)y -0.1968872E-10 GRAD(Rho)z -0.2305659E-10 Laplacian 0.8983354E+00 (-1/4)Del**2(Rho)) -0.2245838E+00 Diamond 0.3190470E+01 Metallicity 0.7220807E+01 Ellipticity 0.2097539E-01 Gb(Abramov) 0.4200020E+00 Vb(Abramov) -0.6154202E+00 Hb(Abramov) -0.1954182E+00 Ex_ueg -0.1115271E+00 Ec_ueg -0.1459413E-01 Delta_ex -0.1086832E+00 Delta_ec 0.1957982E-01 Delta_et -0.2703569E+00 Pxc 0.7641920E+01 Qxc -0.5550774E+01 3,-1 55 3 -1 0.739530 -1.404076 -0.359237 Rho 0.8164798E-01 |GRAD(Rho)| 0.3607962E-11 GRAD(Rho)x -0.1657118E-11 GRAD(Rho)y -0.3083930E-11 GRAD(Rho)z -0.8721967E-12 Laplacian 0.3317070E+00 (-1/4)Del**2(Rho)) -0.8292674E-01 Diamond 0.3177642E+00 Metallicity 0.3192280E+01 Ellipticity 0.6044659E-01 Gb(Abramov) 0.9940539E-01 Vb(Abramov) -0.1158840E+00 Hb(Abramov) -0.1647865E-01 Ex_ueg -0.2616048E-01 Ec_ueg -0.4227492E-02 Delta_ex -0.3074018E-01 Delta_ec 0.9454870E-02 Delta_et -0.1123707E+00 Pxc 0.6188179E+01 Qxc -0.3251254E+01 3,-1 56 3 -1 -0.243148 -2.327808 -0.482614 Rho 0.1391987E+00 |GRAD(Rho)| 0.2655763E-12 GRAD(Rho)x -0.2434992E-12 GRAD(Rho)y 0.6002059E-13 GRAD(Rho)z 0.8738682E-13 Laplacian 0.6001072E+00 (-1/4)Del**2(Rho)) -0.1500268E+00 Diamond 0.1122535E+01 Metallicity 0.4293152E+01 Ellipticity 0.1961849E-01 Gb(Abramov) 0.2073658E+00 Vb(Abramov) -0.2647049E+00 Hb(Abramov) -0.5733904E-01 Ex_ueg -0.5328013E-01 Ec_ueg -0.7755702E-02 Delta_ex -0.6339773E-01 Delta_ec 0.1572113E-01 Delta_et -0.2074571E+00 Pxc 0.6869801E+01 Qxc -0.4032643E+01 3,-1 57 3 -1 1.718305 -2.091154 -0.845914 Rho 0.1246480E+00 |GRAD(Rho)| 0.4931088E-13 GRAD(Rho)x 0.1914929E-13 GRAD(Rho)y 0.4329723E-13 GRAD(Rho)z -0.1379192E-13 Laplacian 0.4852080E+00 (-1/4)Del**2(Rho)) -0.1213020E+00 Diamond 0.7974389E+00 Metallicity 0.4417338E+01 Ellipticity 0.4452441E-01 Gb(Abramov) 0.1701733E+00 Vb(Abramov) -0.2190446E+00 Hb(Abramov) -0.4887132E-01 Ex_ueg -0.4598668E-01 Ec_ueg -0.6840968E-02 Delta_ex -0.4994745E-01 Delta_ec 0.1310883E-01 Delta_et -0.1699992E+00 Pxc 0.6722247E+01 Qxc -0.3810215E+01 3,-1 58 3 +1 -2.361259 0.507414 0.345020 Rho 0.2786628E-01 |GRAD(Rho)| 0.3138826E-16 GRAD(Rho)x 0.2161811E-16 GRAD(Rho)y 0.1745467E-16 GRAD(Rho)z 0.1460187E-16 Laplacian 0.1109661E+00 (-1/4)Del**2(Rho)) -0.2774153E-01 Diamond 0.1606591E-01 Metallicity 0.1590576E+01 Ellipticity -0.3248830E+01 Gb(Abramov) 0.2584852E-01 Vb(Abramov) -0.2395551E-01 Hb(Abramov) 0.1893009E-02 Ex_ueg -0.6239604E-02 Ec_ueg -0.1234082E-02 Delta_ex -0.7031235E-02 Delta_ec 0.1750920E-02 Delta_et -0.1588760E-01 Pxc 0.5056069E+01 Qxc -0.4015737E+01 3,+1 59 3 -1 0.312228 0.807570 1.281299 Rho 0.2086744E+00 |GRAD(Rho)| 0.1570931E-15 GRAD(Rho)x -0.8497918E-17 GRAD(Rho)y 0.1540717E-15 GRAD(Rho)z 0.2946108E-16 Laplacian 0.7606612E+00 (-1/4)Del**2(Rho)) -0.1901653E+00 Diamond 0.2477225E+01 Metallicity 0.6650750E+01 Ellipticity 0.4717188E-01 Gb(Abramov) 0.3375672E+00 Vb(Abramov) -0.4849691E+00 Hb(Abramov) -0.1474019E+00 Ex_ueg -0.9141358E-01 Ec_ueg -0.1230061E-01 Delta_ex -0.8993872E-01 Delta_ec 0.1982419E-01 Delta_et -0.2811980E+00 Pxc 0.7431631E+01 Qxc -0.4536816E+01 3,-1 60 3 -1 2.008479 -0.651561 2.270151 Rho 0.4370295E-01 |GRAD(Rho)| 0.7094005E-16 GRAD(Rho)x -0.5251454E-16 GRAD(Rho)y 0.2174072E-17 GRAD(Rho)z 0.4764438E-16 Laplacian 0.1207853E+00 (-1/4)Del**2(Rho)) -0.3019632E-01 Diamond 0.7929223E-01 Metallicity 0.3093502E+01 Ellipticity 0.3665997E-01 Gb(Abramov) 0.3569960E-01 Vb(Abramov) -0.4120289E-01 Hb(Abramov) -0.5503289E-02 Ex_ueg -0.1136927E-01 Ec_ueg -0.2069872E-02 Delta_ex -0.1107205E-01 Delta_ec 0.6208496E-02 Delta_et -0.6364535E-01 Pxc 0.5492741E+01 Qxc -0.1783371E+01 3,-1 61 3 -1 0.578932 -2.540227 -1.750708 Rho 0.2469697E+00 |GRAD(Rho)| 0.4449203E-15 GRAD(Rho)x 0.1610853E-15 GRAD(Rho)y -0.1592557E-15 GRAD(Rho)z -0.3829402E-15 Laplacian 0.8774982E+00 (-1/4)Del**2(Rho)) -0.2193746E+00 Diamond 0.3230026E+01 Metallicity 0.7634365E+01 Ellipticity 0.2479155E-01 Gb(Abramov) 0.4253806E+00 Vb(Abramov) -0.6313867E+00 Hb(Abramov) -0.2060061E+00 Ex_ueg -0.1144397E+00 Ec_ueg -0.1492224E-01 Delta_ex -0.1069076E+00 Delta_ec 0.1938213E-01 Delta_et -0.2694517E+00 Pxc 0.7669069E+01 Qxc -0.5515779E+01 3,-1 62 3 -1 -1.686291 2.126390 -0.479257 Rho 0.1594926E+00 |GRAD(Rho)| 0.1377464E-15 GRAD(Rho)x 0.1691355E-16 GRAD(Rho)y 0.1208072E-15 GRAD(Rho)z -0.6398148E-16 Laplacian 0.6766234E+00 (-1/4)Del**2(Rho)) -0.1691558E+00 Diamond 0.1471073E+01 Metallicity 0.4777129E+01 Ellipticity 0.2264622E-01 Gb(Abramov) 0.2474505E+00 Vb(Abramov) -0.3257451E+00 Hb(Abramov) -0.7829461E-01 Ex_ueg -0.6388110E-01 Ec_ueg -0.9053919E-02 Delta_ex -0.7372619E-01 Delta_ec 0.1682393E-01 Delta_et -0.2255999E+00 Pxc 0.7055629E+01 Qxc -0.4382221E+01 3,-1 63 3 -1 1.290221 -0.642915 2.558115 Rho 0.3009447E+00 |GRAD(Rho)| 0.2095528E-13 GRAD(Rho)x -0.2648892E-14 GRAD(Rho)y 0.8428019E-14 GRAD(Rho)z 0.1900199E-13 Laplacian -0.1536307E+01 (-1/4)Del**2(Rho)) 0.3840766E+00 Diamond 0.5105839E+01 Metallicity -0.6061960E+01 Ellipticity 0.7932478E-02 Gb(Abramov) 0.1319918E+00 Vb(Abramov) -0.6480602E+00 Hb(Abramov) -0.5160684E+00 Ex_ueg -0.1489478E+00 Ec_ueg -0.1875385E-01 Delta_ex 0.1488715E+00 Delta_ec 0.5444369E-01 Delta_et -0.1257179E+01 Pxc 0.7942251E+01 Qxc 0.2734412E+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 44 47 56 61 55 57 34 37 48 49 33 42 39 45 46 29 27 40 54 43 62 28 36 60 51 35 52 31 32 59 63 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 26 18 21 24 18 23 25 26 1.738207 1.735761 1.933656 1.733550 2.160294 1.995637 1.983975 1.879935 1.729926 1.962778 1.742255 2.176142 2.373608 2.512719 1.536142 1.899494 1.931295 1.736098 1.739770 1.739406 1.882161 1.921233 1.765312 1.710953 2.507202 1.887689 1.735681 1.600690 1.587959 1.547352 1.014169 1.738260 1.735774 1.933909 1.733592 2.161574 1.996678 1.984828 1.880350 1.730021 1.963227 1.742281 2.177568 2.375341 2.514154 1.536291 1.899778 1.931945 1.736173 1.739785 1.739440 1.882477 1.921818 1.765399 1.722327 2.507897 1.888101 1.735701 1.601063 1.588619 1.547491 1.014405 21 21 23 21 25 23 23 23 21 23 21 25 27 29 19 23 23 21 21 23 23 23 23 23 29 23 21 21 21 21 20 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 O W O W O O O W O W O W O O P O O O O O O O O O O H -0.7853 2.3913 -0.9916 2.3460 -0.7529 -0.9634 -0.7508 2.4091 -0.7788 2.4122 -0.8466 2.4354 -1.0110 -0.7535 2.0464 -1.0056 -1.0119 -1.0500 -0.7722 -0.7702 -0.9874 -0.7547 -0.7024 -0.7747 -0.8951 0.3181 1.9690 2.1117 1.9374 2.1342 1.9703 1.8999 1.9716 2.1026 1.9674 2.0988 1.9641 2.0877 1.9241 1.9706 2.5852 1.9257 1.9398 1.8956 1.9694 1.9659 1.9421 1.9667 1.8681 1.9687 1.9114 0.5332 4.7801 6.1126 5.0213 6.1244 4.7457 5.0243 4.7415 6.1039 4.7754 6.1089 4.8468 6.1114 5.0566 4.7454 7.5454 5.0494 5.0376 5.1137 4.7663 4.7683 5.0107 4.7523 4.7899 4.7693 4.9409 0.1487 0.0362 3.3581 0.0329 3.3687 0.0369 0.0393 0.0377 3.3576 0.0361 3.3535 0.0357 3.3388 0.0303 0.0374 0.8230 0.0305 0.0345 0.0408 0.0365 0.0360 0.0346 0.0358 0.0443 0.0366 0.0429 0.0000 0.0000 14.0263 0.0000 14.0267 0.0000 0.0000 0.0000 14.0268 0.0000 14.0266 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 21 22 23 24 25 26 O W O W O O O W O W O W O O P O O O O O O O O O O H -0.818843 2.447872 -0.948867 2.458186 -0.796461 -0.981155 -0.781860 2.450498 -0.817221 2.439941 -0.791491 2.430544 -0.976322 -0.792131 2.010892 -0.976028 -0.947067 -1.031614 -0.806806 -0.812424 -0.939416 -0.809506 -0.550657 -0.809401 -0.933971 0.083309 -0.701256 1.931413 -0.748929 1.946602 -0.681560 -0.776704 -0.647014 1.939031 -0.703985 1.932839 -0.682123 1.917036 -0.724893 -0.664545 1.582708 -0.732275 -0.743005 -0.815114 -0.686731 -0.703519 -0.756547 -0.707740 -0.625695 -0.685357 -0.789137 0.326502 -0.705551 2.057756 -0.814223 2.048174 -0.694782 -0.843185 -0.641287 2.067902 -0.706870 2.052068 -0.760892 1.987652 -0.866176 -0.669486 1.678463 -0.853215 -0.815630 -0.832706 -0.687438 -0.706351 -0.813216 -0.717573 -0.701648 -0.666353 -0.829881 0.434448 3.29749059 -0.44939558 2.38986144 4.09717443 -29.37846136 3.31574872 6.89743467 -11.89721554 0.21499853 41.27567690 -189.4476 193.8111 -27.7850 -190.2632 -5.8707 -219.5554 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 Mar10-2024 03:49:01 Nodes: 1 Procs: 1 0 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Mar10-2024 03:49:02 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar10-2024 03:49:03 Nodes: 1 Procs: 1 Mar10-2024 03:49:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 03:49:05 Nodes: 1 Procs: 1 Mar10-2024 03:49:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 03:49:07 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -7.03682647 -7.45645880 -7.80346797 -7.92781462 -7.98853974 -8.01242907 -8.04182396 -8.04653509 -8.05191969 -8.05529426 -8.05678911 -8.05817954 -8.05942928 -8.05998995 -8.06031139 -8.06071678 -8.06103041 -8.06123073 -8.06141190 -8.06159179 -8.06178335 -8.06201100 -8.06207495 -8.06231585 -8.06244785 -8.06263604 -8.06258205 -8.06262684 -8.06259600 -8.06164237 -8.06223141 -8.06302209 -8.06392729 -8.06422272 -8.06459910 -8.06466932 -8.06502219 -8.06549875 -8.06577229 -8.06589121 -8.06599842 -8.06640537 -8.06663140 -8.06680311 -8.06690369 -8.06647842 -8.06685803 -8.06708280 -8.06696856 -8.06706659 -8.06709215 -8.06721660 -8.06736155 -8.06755941 -8.06753162 -8.06769660 -8.06786994 -8.06823802 -8.06832335 -8.06833905 -8.06848840 -8.06835288 -8.06829317 -8.06828996 -8.06829916 -8.06837244 -8.06845697 -8.06847469 -8.06847610 -8.06845372 -8.06844599 -8.06844579 -8.06847250 -8.06848373 -8.06849290 -8.06851043 -8.06851166 GEOMETRY CONVERGED