ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:32:50 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.40 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 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:32:50 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 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 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 0 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:51 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:32:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.03 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 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 0 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:51 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar09-2024 23:32:51 Nodes: 1 Procs: 1 Mar09-2024 23:32:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:32:54 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) 0.46 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 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 0 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:51 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar09-2024 23:32:51 Nodes: 1 Procs: 1 Mar09-2024 23:32:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 23:32:54 Nodes: 1 Procs: 1 Mar09-2024 23:32:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:32:55 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 790.4859610000003 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2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.656 -7.382 -7.345 -7.220 -7.116 -7.027 -6.923 -6.592 -6.101 -5.776 -3.405 -2.942 -2.523 -2.462 -2.200 -2.133 -1.715 -1.361 -0.961 -0.948 A A A A A A A A A A A A A A A A A A A A 0.00000000020082 0.00021774303370 0.00016034583021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 15 1 -1.912093 0.178378 -1.373022 1.100055 1.538552 -1.488576 0.825731 -1.773860 -1.451124 -1.643260 -2.473341 0.250587 2.948630 -0.294375 -2.542491 2.988059 -0.263838 0.205771 -1.290809 2.727125 -2.395782 -1.079275 2.657028 0.356872 -1.704897 -2.383594 -2.499368 0.049022 -0.033478 0.210550 0.805845 -1.120069 2.462000 -1.547793 0.045502 2.239642 0.656835 1.406490 2.240945 -0.773109 1.712529 -1.079136 -1.069092 -1.555851 -1.102569 1.908127 -0.196141 -1.147498 -0.076577 -0.031182 1.916956 0.081003 2.108325 1.850942 1 3 -3 -1.912093 0.178378 -1.373022 Rho 0.3189558E+03 3,-3 2 3 -3 1.100055 1.538552 -1.488576 Rho 0.3189505E+03 3,-3 3 3 -3 0.825731 -1.773860 -1.451124 Rho 0.3189516E+03 3,-3 4 3 -3 -1.643260 -2.473341 0.250587 Rho 0.3193695E+03 3,-3 5 3 -3 2.948630 -0.294375 -2.542491 Rho 0.3193280E+03 3,-3 6 3 -3 2.988059 -0.263838 0.205771 Rho 0.3193658E+03 3,-3 7 3 -3 -1.290809 2.727125 -2.395782 Rho 0.3193367E+03 3,-3 8 3 -3 -1.079275 2.657028 0.356872 Rho 0.3193126E+03 3,-3 9 3 -3 -1.704897 -2.383594 -2.499368 Rho 0.3193256E+03 3,-3 10 3 -3 0.049022 -0.033478 0.210550 Rho 0.3187657E+03 3,-3 11 3 -3 0.805845 -1.120069 2.462000 Rho 0.3189443E+03 3,-3 12 3 -3 -1.547793 0.045502 2.239642 Rho 0.3189532E+03 3,-3 13 3 -3 0.656835 1.406490 2.240945 Rho 0.3187206E+03 3,-3 14 3 -3 -0.773109 1.712529 -1.079136 Rho 0.4361415E+07 3,-3 15 3 -3 -1.069092 -1.555851 -1.102569 Rho 0.4361415E+07 3,-3 16 3 -3 1.908127 -0.196141 -1.147498 Rho 0.4361415E+07 3,-3 17 3 -3 -0.076577 -0.031182 1.916956 Rho 0.2439758E+04 3,-3 18 3 -3 0.081003 2.108325 1.850942 Rho 0.4556547E+00 3,-3 19 3 +1 -0.261938 1.415683 0.880046 Rho 0.1092343E-01 |GRAD(Rho)| 0.1829959E-16 GRAD(Rho)x 0.2168404E-18 GRAD(Rho)y 0.1387779E-16 GRAD(Rho)z 0.1192622E-16 Laplacian 0.4698839E-01 (-1/4)Del**2(Rho)) -0.1174710E-01 Diamond 0.1493584E-02 Metallicity 0.7886556E+00 Ellipticity -0.1281171E+01 Gb(Abramov) 0.9375467E-02 Vb(Abramov) -0.7003837E-02 Hb(Abramov) 0.2371630E-02 Ex_ueg -0.1790043E-02 Ec_ueg -0.4101015E-03 Delta_ex -0.2200370E-02 Delta_ec 0.5153517E-03 Delta_et -0.3852178E-02 Pxc 0.4364879E+01 Qxc -0.4269647E+01 3,+1 20 3 -1 -0.026051 -0.030955 1.231681 Rho 0.1430793E+00 |GRAD(Rho)| 0.4037642E-14 GRAD(Rho)x 0.2684766E-15 GRAD(Rho)y -0.3272667E-17 GRAD(Rho)z 0.4028705E-14 Laplacian 0.2510831E+00 (-1/4)Del**2(Rho)) -0.6277078E-01 Diamond 0.5336857E+00 Metallicity 0.1074212E+02 Ellipticity 0.2169091E-01 Gb(Abramov) 0.1542291E+00 Vb(Abramov) -0.2456875E+00 Hb(Abramov) -0.9145834E-01 Ex_ueg -0.5526974E-01 Ec_ueg -0.8001971E-02 Delta_ex -0.2721520E-01 Delta_ec 0.7447820E-02 Delta_et -0.1006351E+00 Pxc 0.6907016E+01 Qxc -0.3654116E+01 3,-1 21 3 -1 -0.351061 0.810620 -0.402192 Rho 0.5930239E-01 |GRAD(Rho)| 0.1221187E-14 GRAD(Rho)x -0.4428902E-15 GRAD(Rho)y 0.9562977E-15 GRAD(Rho)z -0.6169619E-15 Laplacian 0.2250641E+00 (-1/4)Del**2(Rho)) -0.5626604E-01 Diamond 0.1377684E+00 Metallicity 0.2761174E+01 Ellipticity 0.1491998E-01 Gb(Abramov) 0.6340408E-01 Vb(Abramov) -0.7054212E-01 Hb(Abramov) -0.7138043E-02 Ex_ueg -0.1707974E-01 Ec_ueg -0.2935183E-02 Delta_ex -0.1913426E-01 Delta_ec 0.6322859E-02 Delta_et -0.6950060E-01 Pxc 0.5818970E+01 Qxc -0.3026204E+01 3,-1 22 3 -1 0.204978 0.554170 2.033310 Rho 0.1695878E+00 |GRAD(Rho)| 0.1157131E-15 GRAD(Rho)x 0.2078126E-16 GRAD(Rho)y 0.1089488E-15 GRAD(Rho)z -0.3298207E-16 Laplacian 0.3894601E+00 (-1/4)Del**2(Rho)) -0.9736502E-01 Diamond 0.1061950E+01 Metallicity 0.9193363E+01 Ellipticity 0.6877258E-01 Gb(Abramov) 0.2140953E+00 Vb(Abramov) -0.3308257E+00 Hb(Abramov) -0.1167303E+00 Ex_ueg -0.6932838E-01 Ec_ueg -0.9708988E-02 Delta_ex -0.4436226E-01 Delta_ec 0.1180444E-01 Delta_et -0.1657463E+00 Pxc 0.7140639E+01 Qxc -0.3758100E+01 3,-1 23 3 +1 0.543298 0.690673 -0.686231 Rho 0.3320958E-01 |GRAD(Rho)| 0.3459529E-16 GRAD(Rho)x -0.1015140E-16 GRAD(Rho)y -0.3242193E-16 GRAD(Rho)z 0.6527000E-17 Laplacian 0.1289913E+00 (-1/4)Del**2(Rho)) -0.3224781E-01 Diamond 0.2270637E-01 Metallicity 0.1832984E+01 Ellipticity -0.4466872E+01 Gb(Abramov) 0.3135016E-01 Vb(Abramov) -0.3045251E-01 Hb(Abramov) 0.8976514E-03 Ex_ueg -0.7883813E-02 Ec_ueg -0.1510319E-02 Delta_ex -0.8493642E-02 Delta_ec 0.1890913E-02 Delta_et -0.1785949E-01 Pxc 0.5219966E+01 Qxc -0.4491821E+01 3,+1 24 3 -1 -0.320520 2.234109 1.272810 Rho 0.2404201E-01 |GRAD(Rho)| 0.5639177E-16 GRAD(Rho)x -0.3066379E-16 GRAD(Rho)y 0.2491532E-16 GRAD(Rho)z 0.4023667E-16 Laplacian 0.8406602E-01 (-1/4)Del**2(Rho)) -0.2101651E-01 Diamond 0.2251986E-01 Metallicity 0.1641638E+01 Ellipticity 0.8283274E-01 Gb(Abramov) 0.1976125E-01 Vb(Abramov) -0.1850600E-01 Hb(Abramov) 0.1255254E-02 Ex_ueg -0.5124830E-02 Ec_ueg -0.1040603E-02 Delta_ex -0.6558716E-02 Delta_ec 0.3898398E-02 Delta_et -0.3344353E-01 Pxc 0.4924866E+01 Qxc -0.1682413E+01 3,-1 25 3 -1 0.223425 1.605152 -1.285812 Rho 0.1488878E+00 |GRAD(Rho)| 0.1280401E-12 GRAD(Rho)x -0.1040744E-12 GRAD(Rho)y -0.1757097E-13 GRAD(Rho)z 0.7248486E-13 Laplacian 0.5702734E+00 (-1/4)Del**2(Rho)) -0.1425683E+00 Diamond 0.1151910E+01 Metallicity 0.5053923E+01 Ellipticity 0.5152381E-01 Gb(Abramov) 0.2151338E+00 Vb(Abramov) -0.2876993E+00 Hb(Abramov) -0.7256546E-01 Ex_ueg -0.5828148E-01 Ec_ueg -0.8372356E-02 Delta_ex -0.6119585E-01 Delta_ec 0.1461327E-01 Delta_et -0.1945971E+00 Pxc 0.6961181E+01 Qxc -0.4187689E+01 3,-1 26 3 +1 -0.860452 0.079470 -0.643534 Rho 0.3409274E-01 |GRAD(Rho)| 0.1249302E-09 GRAD(Rho)x -0.3527150E-11 GRAD(Rho)y -0.1200790E-09 GRAD(Rho)z 0.3429522E-10 Laplacian 0.1323758E+00 (-1/4)Del**2(Rho)) -0.3309395E-01 Diamond 0.2421728E-01 Metallicity 0.1865984E+01 Ellipticity -0.4954439E+01 Gb(Abramov) 0.3235476E-01 Vb(Abramov) -0.3161557E-01 Hb(Abramov) 0.7391882E-03 Ex_ueg -0.8164589E-02 Ec_ueg -0.1556584E-02 Delta_ex -0.8783988E-02 Delta_ec 0.1947350E-02 Delta_et -0.1849663E-01 Pxc 0.5245196E+01 Qxc -0.4510739E+01 3,+1 27 3 -1 -1.412483 -2.002786 -1.858071 Rho 0.2394550E+00 |GRAD(Rho)| 0.2313066E-10 GRAD(Rho)x -0.8395148E-11 GRAD(Rho)y -0.1093805E-10 GRAD(Rho)z -0.1857170E-10 Laplacian 0.9092137E+00 (-1/4)Del**2(Rho)) -0.2273034E+00 Diamond 0.3161418E+01 Metallicity 0.6998211E+01 Ellipticity 0.2912342E-01 Gb(Abramov) 0.4166552E+00 Vb(Abramov) -0.6060069E+00 Hb(Abramov) -0.1893518E+00 Ex_ueg -0.1098205E+00 Ec_ueg -0.1440145E-01 Delta_ex -0.1095438E+00 Delta_ec 0.1966583E-01 Delta_et -0.2704781E+00 Pxc 0.7625660E+01 Qxc -0.5570260E+01 3,-1 28 3 -1 -1.381635 -2.054655 -0.369071 Rho 0.2475676E+00 |GRAD(Rho)| 0.2434327E-10 GRAD(Rho)x -0.8062737E-11 GRAD(Rho)y -0.1286576E-10 GRAD(Rho)z 0.1902786E-10 Laplacian 0.8768890E+00 (-1/4)Del**2(Rho)) -0.2192223E+00 Diamond 0.3241729E+01 Metallicity 0.7670523E+01 Ellipticity 0.1689626E-02 Gb(Abramov) 0.4264064E+00 Vb(Abramov) -0.6335905E+00 Hb(Abramov) -0.2071841E+00 Ex_ueg -0.1148092E+00 Ec_ueg -0.1496381E-01 Delta_ex -0.1069241E+00 Delta_ec 0.1939599E-01 Delta_et -0.2698521E+00 Pxc 0.7672461E+01 Qxc -0.5512691E+01 3,-1 29 3 -1 1.320436 -1.027195 -1.297436 Rho 0.1446367E+00 |GRAD(Rho)| 0.1208237E-11 GRAD(Rho)x -0.6946655E-12 GRAD(Rho)y -0.9724538E-12 GRAD(Rho)z -0.1777931E-12 Laplacian 0.5541922E+00 (-1/4)Del**2(Rho)) -0.1385481E+00 Diamond 0.1077523E+01 Metallicity 0.4955453E+01 Ellipticity 0.5494432E-01 Gb(Abramov) 0.2067934E+00 Vb(Abramov) -0.2750388E+00 Hb(Abramov) -0.6824538E-01 Ex_ueg -0.5607332E-01 Ec_ueg -0.8101072E-02 Delta_ex -0.5901224E-01 Delta_ec 0.1423507E-01 Delta_et -0.1886206E+00 Pxc 0.6921716E+01 Qxc -0.4145554E+01 3,-1 30 3 -1 -0.493453 -0.768648 -0.413323 Rho 0.6189111E-01 |GRAD(Rho)| 0.1868238E-15 GRAD(Rho)x 0.7613640E-16 GRAD(Rho)y 0.1347875E-15 GRAD(Rho)z 0.1045882E-15 Laplacian 0.2368372E+00 (-1/4)Del**2(Rho)) -0.5920931E-01 Diamond 0.1543307E+00 Metallicity 0.2817585E+01 Ellipticity 0.1068079E-01 Gb(Abramov) 0.6727741E-01 Vb(Abramov) -0.7534551E-01 Hb(Abramov) -0.8068104E-02 Ex_ueg -0.1808101E-01 Ec_ueg -0.3082009E-02 Delta_ex -0.2038039E-01 Delta_ec 0.6690490E-02 Delta_et -0.7434409E-01 Pxc 0.5866631E+01 Qxc -0.3046173E+01 3,-1 31 3 -1 0.948916 -0.111021 -0.432632 Rho 0.6017973E-01 |GRAD(Rho)| 0.1267232E-15 GRAD(Rho)x 0.1226343E-15 GRAD(Rho)y -0.1408351E-16 GRAD(Rho)z -0.2865767E-16 Laplacian 0.2326446E+00 (-1/4)Del**2(Rho)) -0.5816116E-01 Diamond 0.1464970E+00 Metallicity 0.2737393E+01 Ellipticity 0.8149606E-02 Gb(Abramov) 0.6530910E-01 Vb(Abramov) -0.7245704E-01 Hb(Abramov) -0.7147938E-02 Ex_ueg -0.1741748E-01 Ec_ueg -0.2984850E-02 Delta_ex -0.1989463E-01 Delta_ec 0.6608005E-02 Delta_et -0.7293582E-01 Pxc 0.5835295E+01 Qxc -0.3010687E+01 3,-1 32 3 -1 -1.503343 -0.627790 -1.234934 Rho 0.1410823E+00 |GRAD(Rho)| 0.3501223E-09 GRAD(Rho)x 0.1475643E-09 GRAD(Rho)y -0.3143553E-09 GRAD(Rho)z 0.4462272E-10 Laplacian 0.5408173E+00 (-1/4)Del**2(Rho)) -0.1352043E+00 Diamond 0.1020687E+01 Metallicity 0.4871732E+01 Ellipticity 0.5441983E-01 Gb(Abramov) 0.1999161E+00 Vb(Abramov) -0.2646279E+00 Hb(Abramov) -0.6471176E-01 Ex_ueg -0.5424358E-01 Ec_ueg -0.7875119E-02 Delta_ex -0.5724084E-01 Delta_ec 0.1397887E-01 Delta_et -0.1845498E+00 Pxc 0.6887970E+01 Qxc -0.4094813E+01 3,-1 33 3 -1 -1.367152 0.887361 -1.224565 Rho 0.1463400E+00 |GRAD(Rho)| 0.2539606E-15 GRAD(Rho)x 0.2072724E-15 GRAD(Rho)y -0.1446326E-15 GRAD(Rho)z -0.2481129E-16 Laplacian 0.5587985E+00 (-1/4)Del**2(Rho)) -0.1396996E+00 Diamond 0.1101568E+01 Metallicity 0.5011443E+01 Ellipticity 0.5638967E-01 Gb(Abramov) 0.2098159E+00 Vb(Abramov) -0.2799322E+00 Hb(Abramov) -0.7011626E-01 Ex_ueg -0.5695550E-01 Ec_ueg -0.8209632E-02 Delta_ex -0.5967035E-01 Delta_ec 0.1430666E-01 Delta_et -0.1898795E+00 Pxc 0.6937643E+01 Qxc -0.4170808E+01 3,-1 34 3 -1 -0.059395 -1.656560 -1.276654 Rho 0.1440102E+00 |GRAD(Rho)| 0.2550620E-14 GRAD(Rho)x 0.2163417E-14 GRAD(Rho)y 0.4687548E-15 GRAD(Rho)z -0.1267107E-14 Laplacian 0.5506139E+00 (-1/4)Del**2(Rho)) -0.1376535E+00 Diamond 0.1065937E+01 Metallicity 0.4951707E+01 Ellipticity 0.5417077E-01 Gb(Abramov) 0.2053723E+00 Vb(Abramov) -0.2730911E+00 Hb(Abramov) -0.6771880E-01 Ex_ueg -0.5574975E-01 Ec_ueg -0.8061193E-02 Delta_ex -0.5857893E-01 Delta_ec 0.1417584E-01 Delta_et -0.1877547E+00 Pxc 0.6915819E+01 Qxc -0.4132306E+01 3,-1 35 3 +1 0.424668 -0.826840 -0.677243 Rho 0.3389322E-01 |GRAD(Rho)| 0.3062655E-16 GRAD(Rho)x 0.1231468E-16 GRAD(Rho)y -0.2309467E-16 GRAD(Rho)z -0.1590505E-16 Laplacian 0.1324942E+00 (-1/4)Del**2(Rho)) -0.3312354E-01 Diamond 0.2395312E-01 Metallicity 0.1846167E+01 Ellipticity -0.4626391E+01 Gb(Abramov) 0.3227430E-01 Vb(Abramov) -0.3142505E-01 Hb(Abramov) 0.8492484E-03 Ex_ueg -0.8100940E-02 Ec_ueg -0.1546117E-02 Delta_ex -0.8771051E-02 Delta_ec 0.1937497E-02 Delta_et -0.1837959E-01 Pxc 0.5239538E+01 Qxc -0.4527002E+01 3,+1 36 3 -1 2.470327 -0.249209 -1.901766 Rho 0.2398448E+00 |GRAD(Rho)| 0.1958240E-10 GRAD(Rho)x 0.1206875E-10 GRAD(Rho)y -0.1122716E-11 GRAD(Rho)z -0.1538035E-10 Laplacian 0.9094787E+00 (-1/4)Del**2(Rho)) -0.2273697E+00 Diamond 0.3168690E+01 Metallicity 0.7015162E+01 Ellipticity 0.2902048E-01 Gb(Abramov) 0.4174190E+00 Vb(Abramov) -0.6074682E+00 Hb(Abramov) -0.1900493E+00 Ex_ueg -0.1100590E+00 Ec_ueg -0.1442838E-01 Delta_ex -0.1096232E+00 Delta_ec 0.1966343E-01 Delta_et -0.2704625E+00 Pxc 0.7627948E+01 Qxc -0.5574979E+01 3,-1 37 3 -1 2.495352 -0.233118 -0.413869 Rho 0.2477424E+00 |GRAD(Rho)| 0.1256962E-10 GRAD(Rho)x 0.7831354E-11 GRAD(Rho)y -0.4910168E-12 GRAD(Rho)z 0.9819574E-11 Laplacian 0.8766438E+00 (-1/4)Del**2(Rho)) -0.2191609E+00 Diamond 0.3245640E+01 Metallicity 0.7681697E+01 Ellipticity 0.2299453E-02 Gb(Abramov) 0.4266953E+00 Vb(Abramov) -0.6342296E+00 Hb(Abramov) -0.2075343E+00 Ex_ueg -0.1149173E+00 Ec_ueg -0.1497596E-01 Delta_ex -0.1069245E+00 Delta_ec 0.1940528E-01 Delta_et -0.2700726E+00 Pxc 0.7673451E+01 Qxc -0.5510073E+01 3,-1 38 3 -1 0.208056 1.948464 1.938169 Rho 0.3289918E+00 |GRAD(Rho)| 0.4044474E-15 GRAD(Rho)x -0.3414678E-15 GRAD(Rho)y 0.2093090E-15 GRAD(Rho)z -0.5627793E-16 Laplacian -0.1699209E+01 (-1/4)Del**2(Rho)) 0.4248023E+00 Diamond 0.6099934E+01 Metallicity -0.6358307E+01 Ellipticity 0.1309701E-01 Gb(Abramov) 0.1669690E+00 Vb(Abramov) -0.7587403E+00 Hb(Abramov) -0.5917713E+00 Ex_ueg -0.1677381E+00 Ec_ueg -0.2080851E-01 Delta_ex 0.1711992E+00 Delta_ec 0.5903971E-01 Delta_et -0.1418411E+01 Pxc 0.8061036E+01 Qxc 0.2899730E+01 3,-1 39 3 -1 0.288140 -0.474630 2.136189 Rho 0.2264366E+00 |GRAD(Rho)| 0.2665182E-15 GRAD(Rho)x -0.6756747E-16 GRAD(Rho)y 0.2576668E-15 GRAD(Rho)z -0.8625681E-17 Laplacian 0.1004709E+01 (-1/4)Del**2(Rho)) -0.2511772E+00 Diamond 0.3452963E+01 Metallicity 0.5769665E+01 Ellipticity 0.2817270E-01 Gb(Abramov) 0.4089862E+00 Vb(Abramov) -0.5667951E+00 Hb(Abramov) -0.1578090E+00 Ex_ueg -0.1019328E+00 Ec_ueg -0.1350655E-01 Delta_ex -0.1203692E+00 Delta_ec 0.2401189E-01 Delta_et -0.3376864E+00 Pxc 0.7546912E+01 Qxc -0.5012900E+01 3,-1 40 3 -1 -1.053084 2.260846 -1.791121 Rho 0.2411817E+00 |GRAD(Rho)| 0.1207973E-10 GRAD(Rho)x -0.3593505E-11 GRAD(Rho)y 0.7038211E-11 GRAD(Rho)z -0.9136207E-11 Laplacian 0.9136522E+00 (-1/4)Del**2(Rho)) -0.2284130E+00 Diamond 0.3203180E+01 Metallicity 0.7048114E+01 Ellipticity 0.2457274E-01 Gb(Abramov) 0.4205889E+00 Vb(Abramov) -0.6127648E+00 Hb(Abramov) -0.1921759E+00 Ex_ueg -0.1108777E+00 Ec_ueg -0.1452084E-01 Delta_ex -0.1102793E+00 Delta_ec 0.1970728E-01 Delta_et -0.2710402E+00 Pxc 0.7635764E+01 Qxc -0.5595867E+01 3,-1 41 3 -1 -0.938301 2.223805 -0.300618 Rho 0.2392968E+00 |GRAD(Rho)| 0.1976235E-10 GRAD(Rho)x -0.3436207E-11 GRAD(Rho)y 0.1063984E-10 GRAD(Rho)z 0.1629531E-10 Laplacian 0.8535995E+00 (-1/4)Del**2(Rho)) -0.2133999E+00 Diamond 0.3027296E+01 Metallicity 0.7445956E+01 Ellipticity 0.8926108E-02 Gb(Abramov) 0.4070943E+00 Vb(Abramov) -0.6007886E+00 Hb(Abramov) -0.1936944E+00 Ex_ueg -0.1097238E+00 Ec_ueg -0.1439052E-01 Delta_ex -0.1031547E+00 Delta_ec 0.1905443E-01 Delta_et -0.2647080E+00 Pxc 0.7624731E+01 Qxc -0.5413686E+01 3,-1 42 3 -1 -0.678081 0.003675 2.044518 Rho 0.2244197E+00 |GRAD(Rho)| 0.3011332E-15 GRAD(Rho)x 0.3006848E-15 GRAD(Rho)y -0.1232073E-16 GRAD(Rho)z -0.1086392E-16 Laplacian 0.9844767E+00 (-1/4)Del**2(Rho)) -0.2461192E+00 Diamond 0.3328239E+01 Metallicity 0.5801088E+01 Ellipticity 0.1538666E-01 Gb(Abramov) 0.4020393E+00 Vb(Abramov) -0.5579594E+00 Hb(Abramov) -0.1559201E+00 Ex_ueg -0.1007240E+00 Ec_ueg -0.1336875E-01 Delta_ex -0.1175643E+00 Delta_ec 0.2338992E-01 Delta_et -0.3279692E+00 Pxc 0.7534291E+01 Qxc -0.5026280E+01 3,-1 43 3 -1 1.465386 0.720127 -1.316557 Rho 0.1418306E+00 |GRAD(Rho)| 0.2189423E-15 GRAD(Rho)x 0.2600730E-16 GRAD(Rho)y 0.2165694E-15 GRAD(Rho)z -0.1889561E-16 Laplacian 0.5473561E+00 (-1/4)Del**2(Rho)) -0.1368390E+00 Diamond 0.1041031E+01 Metallicity 0.4856164E+01 Ellipticity 0.5070890E-01 Gb(Abramov) 0.2019781E+00 Vb(Abramov) -0.2671172E+00 Hb(Abramov) -0.6513910E-01 Ex_ueg -0.5462756E-01 Ec_ueg -0.7922625E-02 Delta_ex -0.5802287E-01 Delta_ec 0.1415680E-01 Delta_et -0.1871046E+00 Pxc 0.6895133E+01 Qxc -0.4098586E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 32 25 43 40 41 21 34 28 27 30 29 36 37 31 24 20 39 42 22 38 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 18 1.933203 1.947138 1.925266 1.943830 1.740971 1.745834 2.321148 1.938911 1.732768 1.743690 2.300452 1.937258 1.743072 1.732678 2.308035 1.969661 1.711024 1.503801 1.508139 1.646136 0.988058 1.933751 1.947724 1.925809 1.944391 1.740976 1.745890 2.321846 1.939487 1.732833 1.743698 2.301129 1.937798 1.743079 1.732736 2.309005 1.997724 1.711033 1.503916 1.508260 1.646798 0.988229 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 26 22 19 19 20 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W W O W O O O O O O O P O O O H -0.9661 -0.9664 2.3886 2.3572 -0.9666 2.3713 -0.7605 -0.7698 -0.7597 -0.7675 -0.8082 -0.7714 -1.1335 1.7980 -0.9098 -0.8977 -0.7560 0.3180 1.9467 1.9475 2.1079 2.1125 1.9468 2.1070 1.9694 1.9646 1.9686 1.9658 1.9688 1.9643 1.8912 2.6781 1.9057 1.9016 1.8651 0.5585 4.9835 4.9824 6.1156 6.1196 4.9834 6.1146 4.7536 4.7700 4.7538 4.7661 4.8024 4.7719 5.2043 7.7138 4.9663 4.9583 4.8484 0.1235 0.0360 0.0366 3.3612 3.3842 0.0364 3.3804 0.0375 0.0352 0.0372 0.0356 0.0370 0.0351 0.0380 0.8101 0.0378 0.0377 0.0425 0.0000 0.0000 0.0000 14.0267 14.0265 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 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W W O W O O O O O O O P O O O H -0.933783 -0.929317 2.416489 2.409171 -0.933108 2.414489 -0.809703 -0.817742 -0.805312 -0.811816 -0.787827 -0.820352 -1.070078 1.968516 -0.981547 -0.989331 -0.587592 0.068845 -0.758750 -0.749091 1.913095 1.922188 -0.762532 1.925877 -0.674829 -0.701953 -0.665924 -0.688902 -0.663609 -0.703358 -0.750633 1.599053 -0.911166 -0.938843 -0.734515 0.343893 -0.775432 -0.783344 1.939450 1.959931 -0.800431 1.936378 -0.655690 -0.699996 -0.628148 -0.690717 -0.693138 -0.706466 -0.727406 1.432029 -0.876542 -0.900113 -0.796530 0.466166 0.46579140 3.37980824 -4.46017766 5.61544746 2.81464517 0.83701404 1.55980147 12.24517866 6.39332160 -15.05982384 -126.3580 128.8329 -10.7539 -134.1157 -7.2637 -149.6584 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 0 Mar09-2024 23:32:50 Nodes: 1 Procs: 1 Mar09-2024 23:32:51 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar09-2024 23:32:51 Nodes: 1 Procs: 1 Mar09-2024 23:32:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 23:32:54 Nodes: 1 Procs: 1 Mar09-2024 23:32:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 23:32:55 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -5.12090138 -5.38947229 -5.31842658 -5.46639201 -5.49383471 -5.49611573 -5.49835638 -5.49921863 -5.49980566 -5.49984966 -5.49989185 -5.49986416 -5.49985346 -5.49985088 -5.49984530 GEOMETRY CONVERGED