ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 00:50:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 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 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 00:50:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.01 0.66 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 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 0 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 00:50:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.05 0.81 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 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 0 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Mar27-2024 00:50:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 00:50:19 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 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 0 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Mar27-2024 00:50:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 00:50:19 Nodes: 1 Procs: 1 Mar27-2024 00:50:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 00:50:21 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) 0.43 0.04 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 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 0 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Mar27-2024 00:50:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 00:50:19 Nodes: 1 Procs: 1 Mar27-2024 00:50:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 00:50:21 Nodes: 1 Procs: 1 Mar27-2024 00:50:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 00:50:23 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 614.685961 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Qxc -0.4225960E+01 3,+1 24 3 -1 0.232703 0.719410 2.049985 Rho 0.1813435E+00 |GRAD(Rho)| 0.1042228E-15 GRAD(Rho)x -0.6479511E-16 GRAD(Rho)y 0.6247818E-16 GRAD(Rho)z -0.5254019E-16 Laplacian 0.4612129E+00 (-1/4)Del**2(Rho)) -0.1153032E+00 Diamond 0.1370563E+01 Metallicity 0.8680574E+01 Ellipticity 0.8109606E-01 Gb(Abramov) 0.2436852E+00 Vb(Abramov) -0.3720672E+00 Hb(Abramov) -0.1283820E+00 Ex_ueg -0.7580906E-01 Ec_ueg -0.1047931E-01 Delta_ex -0.5344647E-01 Delta_ec 0.1386355E-01 Delta_et -0.1970578E+00 Pxc 0.7234163E+01 Qxc -0.3855179E+01 3,-1 25 3 -1 1.966996 -0.546913 1.270041 Rho 0.5735208E-02 |GRAD(Rho)| 0.3338182E-17 GRAD(Rho)x -0.3320369E-17 GRAD(Rho)y -0.2998497E-18 GRAD(Rho)z -0.1694066E-18 Laplacian 0.2533994E-01 (-1/4)Del**2(Rho)) -0.6334986E-02 Diamond 0.1028477E-02 Metallicity 0.4997154E+00 Ellipticity 0.6921349E+00 Gb(Abramov) 0.4750939E-02 Vb(Abramov) -0.3166892E-02 Hb(Abramov) 0.1584047E-02 Ex_ueg -0.7582002E-03 Ec_ueg -0.1786877E-03 Delta_ex -0.1539803E-02 Delta_ec 0.1236755E-02 Delta_et -0.6824410E-02 Pxc 0.4243158E+01 Qxc -0.1245035E+01 3,-1 26 3 -1 2.534825 -0.247156 -1.962051 Rho 0.2344064E+00 |GRAD(Rho)| 0.2678760E-13 GRAD(Rho)x -0.1735694E-13 GRAD(Rho)y 0.7833225E-15 GRAD(Rho)z 0.2038869E-13 Laplacian 0.8486842E+00 (-1/4)Del**2(Rho)) -0.2121711E+00 Diamond 0.2916879E+01 Metallicity 0.7235738E+01 Ellipticity 0.1829531E-01 Gb(Abramov) 0.3973164E+00 Vb(Abramov) -0.5824617E+00 Hb(Abramov) -0.1851453E+00 Ex_ueg -0.1067442E+00 Ec_ueg -0.1405330E-01 Delta_ex -0.1019058E+00 Delta_ec 0.1887227E-01 Delta_et -0.2611560E+00 Pxc 0.7595668E+01 Qxc -0.5399763E+01 3,-1 27 3 -1 2.524448 -0.213714 -0.501454 Rho 0.2379603E+00 |GRAD(Rho)| 0.1530629E-14 GRAD(Rho)x -0.8204158E-15 GRAD(Rho)y 0.2246840E-16 GRAD(Rho)z -0.1291990E-14 Laplacian 0.8192865E+00 (-1/4)Del**2(Rho)) -0.2048216E+00 Diamond 0.2925664E+01 Metallicity 0.7685727E+01 Ellipticity 0.6454203E-02 Gb(Abramov) 0.3989150E+00 Vb(Abramov) -0.5930083E+00 Hb(Abramov) -0.1940933E+00 Ex_ueg -0.1089075E+00 Ec_ueg -0.1429823E-01 Delta_ex -0.9907678E-01 Delta_ec 0.1869909E-01 Delta_et -0.2613598E+00 Pxc 0.7616852E+01 Qxc -0.5298482E+01 3,-1 28 3 +1 -0.289251 1.454159 0.900760 Rho 0.1252229E-01 |GRAD(Rho)| 0.4453248E-17 GRAD(Rho)x 0.8928521E-18 GRAD(Rho)y -0.3747591E-17 GRAD(Rho)z -0.2233785E-17 Laplacian 0.5375764E-01 (-1/4)Del**2(Rho)) -0.1343941E-01 Diamond 0.2155615E-02 Metallicity 0.8655912E+00 Ellipticity -0.1372400E+01 Gb(Abramov) 0.1089845E-01 Vb(Abramov) -0.8357482E-02 Hb(Abramov) 0.2540964E-02 Ex_ueg -0.2147651E-02 Ec_ueg -0.4837333E-03 Delta_ex -0.2637361E-02 Delta_ec 0.6353248E-03 Delta_et -0.4860548E-02 Pxc 0.4439741E+01 Qxc -0.4151201E+01 3,+1 29 3 -1 -0.063402 -1.651168 -1.288613 Rho 0.1364410E+00 |GRAD(Rho)| 0.7638736E-16 GRAD(Rho)x 0.6734251E-16 GRAD(Rho)y -0.7004962E-17 GRAD(Rho)z 0.3536871E-16 Laplacian 0.5288792E+00 (-1/4)Del**2(Rho)) -0.1322198E+00 Diamond 0.9493533E+00 Metallicity 0.4711562E+01 Ellipticity 0.3945783E-01 Gb(Abramov) 0.1919735E+00 Vb(Abramov) -0.2517272E+00 Hb(Abramov) -0.5975371E-01 Ex_ueg -0.5187742E-01 Ec_ueg -0.7581278E-02 Delta_ex -0.5541676E-01 Delta_ec 0.1359025E-01 Delta_et -0.1781215E+00 Pxc 0.6842833E+01 Qxc -0.4077685E+01 3,-1 30 3 -1 -0.477521 -0.775828 -0.347838 Rho 0.4104352E-01 |GRAD(Rho)| 0.1056577E-15 GRAD(Rho)x 0.5353629E-16 GRAD(Rho)y 0.6765676E-16 GRAD(Rho)z 0.6099167E-16 Laplacian 0.1635985E+00 (-1/4)Del**2(Rho)) -0.4089962E-01 Diamond 0.6355997E-01 Metallicity 0.2057035E+01 Ellipticity 0.3409137E-01 Gb(Abramov) 0.4128840E-01 Vb(Abramov) -0.4167719E-01 Hb(Abramov) -0.3887833E-03 Ex_ueg -0.1045630E-01 Ec_ueg -0.1926129E-02 Delta_ex -0.1282610E-01 Delta_ec 0.4896143E-02 Delta_et -0.4899961E-01 Pxc 0.5428658E+01 Qxc -0.2619633E+01 3,-1 31 3 +1 1.746260 -0.456443 1.126220 Rho 0.5605575E-02 |GRAD(Rho)| 0.3102163E-15 GRAD(Rho)x -0.2446045E-15 GRAD(Rho)y 0.1147442E-15 GRAD(Rho)z -0.1524354E-15 Laplacian 0.2549629E-01 (-1/4)Del**2(Rho)) -0.6374073E-02 Diamond 0.6865415E-03 Metallicity 0.4780827E+00 Ellipticity -0.2081858E+01 Gb(Abramov) 0.4757271E-02 Vb(Abramov) -0.3140469E-02 Hb(Abramov) 0.1616802E-02 Ex_ueg -0.7354366E-03 Ec_ueg -0.1730655E-03 Delta_ex -0.1290710E-02 Delta_ec 0.7931145E-03 Delta_et -0.4461429E-02 Pxc 0.4249469E+01 Qxc -0.1627394E+01 3,+1 32 3 +1 0.527623 -0.745842 -0.604914 Rho 0.2585427E-01 |GRAD(Rho)| 0.4683553E-16 GRAD(Rho)x 0.2357381E-16 GRAD(Rho)y -0.2515384E-16 GRAD(Rho)z -0.3170373E-16 Laplacian 0.1019386E+00 (-1/4)Del**2(Rho)) -0.2548466E-01 Diamond 0.1444435E-01 Metallicity 0.1528135E+01 Ellipticity -0.6514248E+01 Gb(Abramov) 0.2348044E-01 Vb(Abramov) -0.2147621E-01 Hb(Abramov) 0.2004221E-02 Ex_ueg -0.5646268E-02 Ec_ueg -0.1131821E-02 Delta_ex -0.6447160E-02 Delta_ec 0.1818937E-02 Delta_et -0.1616972E-01 Pxc 0.4988658E+01 Qxc -0.3544466E+01 3,+1 33 3 -1 -0.574160 0.041032 2.168687 Rho 0.2315238E+00 |GRAD(Rho)| 0.3243762E-11 GRAD(Rho)x 0.1457155E-11 GRAD(Rho)y -0.2852506E-11 GRAD(Rho)z 0.5117609E-12 Laplacian 0.1078055E+01 (-1/4)Del**2(Rho)) -0.2695138E+00 Diamond 0.3734267E+01 Metallicity 0.5579965E+01 Ellipticity 0.1026322E-01 Gb(Abramov) 0.4303222E+00 Vb(Abramov) -0.5911305E+00 Hb(Abramov) -0.1608083E+00 Ex_ueg -0.1049976E+00 Ec_ueg -0.1385515E-01 Delta_ex -0.1294993E+00 Delta_ec 0.2489537E-01 Delta_et -0.3478517E+00 Pxc 0.7578236E+01 Qxc -0.5201742E+01 3,-1 34 3 -1 -0.291702 2.319439 1.233148 Rho 0.3048640E-01 |GRAD(Rho)| 0.8187510E-14 GRAD(Rho)x -0.4140562E-14 GRAD(Rho)y 0.1136519E-14 GRAD(Rho)z -0.6971326E-14 Laplacian 0.1002358E+00 (-1/4)Del**2(Rho)) -0.2505894E-01 Diamond 0.3741040E-01 Metallicity 0.2045349E+01 Ellipticity 0.5278427E-01 Gb(Abramov) 0.2524834E-01 Vb(Abramov) -0.2543774E-01 Hb(Abramov) -0.1894004E-03 Ex_ueg -0.7033853E-02 Ec_ueg -0.1368724E-02 Delta_ex -0.8257791E-02 Delta_ec 0.4704353E-02 Delta_et -0.4332813E-01 Pxc 0.5138987E+01 Qxc -0.1755351E+01 3,-1 35 3 -1 -1.465804 -0.658135 -1.234491 Rho 0.1297545E+00 |GRAD(Rho)| 0.8376593E-16 GRAD(Rho)x 0.3396263E-16 GRAD(Rho)y 0.6700369E-16 GRAD(Rho)z 0.3706447E-16 Laplacian 0.5053767E+00 (-1/4)Del**2(Rho)) -0.1263442E+00 Diamond 0.8524006E+00 Metallicity 0.4534562E+01 Ellipticity 0.4076321E-01 Gb(Abramov) 0.1797154E+00 Vb(Abramov) -0.2330865E+00 Hb(Abramov) -0.5337118E-01 Ex_ueg -0.4851562E-01 Ec_ueg -0.7160400E-02 Delta_ex -0.5229348E-01 Delta_ec 0.1310993E-01 Delta_et -0.1704153E+00 Pxc 0.6775547E+01 Qxc -0.3988844E+01 3,-1 36 3 -1 -0.333974 0.841264 -0.354052 Rho 0.4496705E-01 |GRAD(Rho)| 0.1591911E-15 GRAD(Rho)x -0.9275328E-16 GRAD(Rho)y -0.1105069E-15 GRAD(Rho)z -0.6728194E-16 Laplacian 0.1715791E+00 (-1/4)Del**2(Rho)) -0.4289478E-01 Diamond 0.7212609E-01 Metallicity 0.2283702E+01 Ellipticity 0.2706710E-01 Gb(Abramov) 0.4492300E-01 Vb(Abramov) -0.4695122E-01 Hb(Abramov) -0.2028222E-02 Ex_ueg -0.1180985E-01 Ec_ueg -0.2138620E-02 Delta_ex -0.1359487E-01 Delta_ec 0.4835365E-02 Delta_et -0.4952781E-01 Pxc 0.5522181E+01 Qxc -0.2811549E+01 3,-1 37 3 -1 1.353722 -0.994619 -1.349733 Rho 0.1379753E+00 |GRAD(Rho)| 0.3778761E-14 GRAD(Rho)x 0.2093161E-14 GRAD(Rho)y 0.3139429E-14 GRAD(Rho)z 0.2041942E-15 Laplacian 0.5358380E+00 (-1/4)Del**2(Rho)) -0.1339595E+00 Diamond 0.9740903E+00 Metallicity 0.4737857E+01 Ellipticity 0.4062657E-01 Gb(Abramov) 0.1950865E+00 Vb(Abramov) -0.2562135E+00 Hb(Abramov) -0.6112700E-01 Ex_ueg -0.5265669E-01 Ec_ueg -0.7678262E-02 Delta_ex -0.5629046E-01 Delta_ec 0.1371647E-01 Delta_et -0.1800493E+00 Pxc 0.6857892E+01 Qxc -0.4103860E+01 3,-1 38 3 -1 -1.078174 2.291602 -1.816731 Rho 0.2457123E+00 |GRAD(Rho)| 0.1375178E-14 GRAD(Rho)x 0.4915773E-15 GRAD(Rho)y -0.8697470E-15 GRAD(Rho)z 0.9449906E-15 Laplacian 0.9071529E+00 (-1/4)Del**2(Rho)) -0.2267882E+00 Diamond 0.3272098E+01 Metallicity 0.7322243E+01 Ellipticity 0.1814535E-01 Gb(Abramov) 0.4279585E+00 Vb(Abramov) -0.6291289E+00 Hb(Abramov) -0.2011703E+00 Ex_ueg -0.1136635E+00 Ec_ueg -0.1483488E-01 Delta_ex -0.1101324E+00 Delta_ec 0.1963826E-01 Delta_et -0.2710320E+00 Pxc 0.7661906E+01 Qxc -0.5608053E+01 3,-1 39 3 -1 -0.918656 2.224393 -0.332911 Rho 0.2355620E+00 |GRAD(Rho)| 0.2551842E-15 GRAD(Rho)x 0.6152847E-17 GRAD(Rho)y 0.2373319E-15 GRAD(Rho)z 0.9356665E-16 Laplacian 0.8415968E+00 (-1/4)Del**2(Rho)) -0.2103992E+00 Diamond 0.2928025E+01 Metallicity 0.7356727E+01 Ellipticity 0.1258378E-01 Gb(Abramov) 0.3982410E+00 Vb(Abramov) -0.5860829E+00 Hb(Abramov) -0.1878418E+00 Ex_ueg -0.1074465E+00 Ec_ueg -0.1413287E-01 Delta_ex -0.1012844E+00 Delta_ec 0.1886631E-01 Delta_et -0.2618948E+00 Pxc 0.7602594E+01 Qxc -0.5368533E+01 3,-1 40 3 -1 0.209944 1.600626 -1.345623 Rho 0.1549537E+00 |GRAD(Rho)| 0.5107311E-16 GRAD(Rho)x 0.4526544E-16 GRAD(Rho)y -0.2351025E-16 GRAD(Rho)z 0.2602085E-17 Laplacian 0.6047963E+00 (-1/4)Del**2(Rho)) -0.1511991E+00 Diamond 0.1279084E+01 Metallicity 0.5093392E+01 Ellipticity 0.3870360E-01 Gb(Abramov) 0.2291521E+00 Vb(Abramov) -0.3071051E+00 Hb(Abramov) -0.7795300E-01 Ex_ueg -0.6146872E-01 Ec_ueg -0.8761370E-02 Delta_ex -0.6551611E-01 Delta_ec 0.1530103E-01 Delta_et -0.2047841E+00 Pxc 0.7015880E+01 Qxc -0.4281810E+01 3,-1 41 3 -1 0.221632 2.094248 1.863367 Rho 0.3203898E+00 |GRAD(Rho)| 0.4414521E-12 GRAD(Rho)x 0.2603886E-12 GRAD(Rho)y -0.3512231E-12 GRAD(Rho)z -0.6099226E-13 Laplacian -0.1673085E+01 (-1/4)Del**2(Rho)) 0.4182711E+00 Diamond 0.5837601E+01 Metallicity -0.6178641E+01 Ellipticity 0.1133164E-01 Gb(Abramov) 0.1518771E+00 Vb(Abramov) -0.7220254E+00 Hb(Abramov) -0.5701483E+00 Ex_ueg -0.1619160E+00 Ec_ueg -0.2017366E-01 Delta_ex 0.1667558E+00 Delta_ec 0.5825525E-01 Delta_et -0.1383973E+01 Pxc 0.8026110E+01 Qxc 0.2862503E+01 3,-1 42 3 -1 1.480681 0.700374 -1.391619 Rho 0.1303605E+00 |GRAD(Rho)| 0.3502850E-15 GRAD(Rho)x 0.2082414E-15 GRAD(Rho)y -0.2607506E-15 GRAD(Rho)z 0.1065093E-15 Laplacian 0.5116145E+00 (-1/4)Del**2(Rho)) -0.1279036E+00 Diamond 0.8688727E+00 Metallicity 0.4514194E+01 Ellipticity 0.3723298E-01 Gb(Abramov) 0.1814994E+00 Vb(Abramov) -0.2350951E+00 Hb(Abramov) -0.5359576E-01 Ex_ueg -0.4881796E-01 Ec_ueg -0.7198422E-02 Delta_ex -0.5301189E-01 Delta_ec 0.1328062E-01 Delta_et -0.1728073E+00 Pxc 0.6781759E+01 Qxc -0.3991673E+01 3,-1 43 3 -1 -1.338662 0.890516 -1.248040 Rho 0.1525097E+00 |GRAD(Rho)| 0.1668551E-11 GRAD(Rho)x -0.8767829E-12 GRAD(Rho)y -0.1416450E-11 GRAD(Rho)z -0.9476941E-13 Laplacian 0.5935272E+00 (-1/4)Del**2(Rho)) -0.1483818E+00 Diamond 0.1227015E+01 Metallicity 0.5054385E+01 Ellipticity 0.4314381E-01 Gb(Abramov) 0.2239176E+00 Vb(Abramov) -0.2994535E+00 Hb(Abramov) -0.7553585E-01 Ex_ueg -0.6017946E-01 Ec_ueg -0.8604364E-02 Delta_ex -0.6400022E-01 Delta_ec 0.1499743E-01 Delta_et -0.2001028E+00 Pxc 0.6994063E+01 Qxc -0.4267414E+01 3,-1 44 3 -1 0.025673 0.080761 1.289427 Rho 0.1855697E+00 |GRAD(Rho)| 0.9571528E-16 GRAD(Rho)x 0.1874962E-16 GRAD(Rho)y -0.6753422E-16 GRAD(Rho)z -0.6518432E-16 Laplacian 0.5748601E+00 (-1/4)Del**2(Rho)) -0.1437150E+00 Diamond 0.1657369E+01 Metallicity 0.7237069E+01 Ellipticity 0.1380040E-01 Gb(Abramov) 0.2691559E+00 Vb(Abramov) -0.3945968E+00 Hb(Abramov) -0.1254409E+00 Ex_ueg -0.7817377E-01 Ec_ueg -0.1075818E-01 Delta_ex -0.6624629E-01 Delta_ec 0.1586116E-01 Delta_et -0.2229706E+00 Pxc 0.7266447E+01 Qxc -0.4176636E+01 3,-1 45 3 -1 -1.432687 -2.072483 -1.806301 Rho 0.2337768E+00 |GRAD(Rho)| 0.1293968E-13 GRAD(Rho)x 0.5023326E-14 GRAD(Rho)y 0.6923065E-14 GRAD(Rho)z 0.9709410E-14 Laplacian 0.8511308E+00 (-1/4)Del**2(Rho)) -0.2127827E+00 Diamond 0.2911707E+01 Metallicity 0.7182667E+01 Ellipticity 0.1858149E-01 Gb(Abramov) 0.3965797E+00 Vb(Abramov) -0.5803767E+00 Hb(Abramov) -0.1837970E+00 Ex_ueg -0.1063621E+00 Ec_ueg -0.1400998E-01 Delta_ex -0.1021052E+00 Delta_ec 0.1890097E-01 Delta_et -0.2613511E+00 Pxc 0.7591880E+01 Qxc -0.5402115E+01 3,-1 46 3 -1 0.830795 -1.234061 3.104301 Rho 0.3335876E+00 |GRAD(Rho)| 0.4262772E-15 GRAD(Rho)x -0.2189565E-15 GRAD(Rho)y 0.7051803E-16 GRAD(Rho)z 0.3588836E-15 Laplacian -0.1791950E+01 (-1/4)Del**2(Rho)) 0.4479874E+00 Diamond 0.6485774E+01 Metallicity -0.6170265E+01 Ellipticity 0.1388916E-01 Gb(Abramov) 0.1620419E+00 Vb(Abramov) -0.7720713E+00 Hb(Abramov) -0.6100294E+00 Ex_ueg -0.1708696E+00 Ec_ueg -0.2114939E-01 Delta_ex 0.1817146E+00 Delta_ec 0.6192791E-01 Delta_et -0.1497539E+01 Pxc 0.8079175E+01 Qxc 0.2934293E+01 3,-1 47 3 -1 -1.332150 -2.049197 -0.347658 Rho 0.2379689E+00 |GRAD(Rho)| 0.2374379E-14 GRAD(Rho)x 0.5859842E-15 GRAD(Rho)y 0.1144646E-14 GRAD(Rho)z -0.1996016E-14 Laplacian 0.8201128E+00 (-1/4)Del**2(Rho)) -0.2050282E+00 Diamond 0.2926933E+01 Metallicity 0.7678445E+01 Ellipticity 0.6328164E-02 Gb(Abramov) 0.3990684E+00 Vb(Abramov) -0.5931087E+00 Hb(Abramov) -0.1940402E+00 Ex_ueg -0.1089127E+00 Ec_ueg -0.1429882E-01 Delta_ex -0.9916790E-01 Delta_ec 0.1870036E-01 Delta_et -0.2613044E+00 Pxc 0.7616902E+01 Qxc -0.5302993E+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 43 35 40 42 38 39 36 29 47 45 30 37 26 27 21 25 34 44 22 33 24 46 41 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 9 11 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 15 18 14 15 16 17 19 18 1.913559 1.952869 1.906375 1.949715 1.734411 1.752026 2.430684 1.932898 1.721760 1.726522 2.442899 1.928563 1.725557 1.721906 2.464442 3.094450 1.864655 1.593230 1.614209 1.493526 1.618111 0.979790 0.995161 1.914045 1.953526 1.906843 1.950346 1.734429 1.752084 2.431362 1.933464 1.721830 1.726554 2.443734 1.929111 1.725594 1.721969 2.465376 3.105089 1.885806 1.593255 1.614693 1.493545 1.618646 0.980150 0.995355 23 23 23 23 21 21 27 23 21 21 27 23 21 21 29 33 25 19 21 19 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O W Mo O Mo O O O O O O O P O O O H H -0.9495 -0.9476 2.3871 2.2327 -0.9347 2.2414 -0.6792 -0.6728 -0.6786 -0.7541 -0.8215 -0.6754 -1.0614 1.9432 -0.7105 -0.8527 -0.7262 0.3184 0.3414 1.9496 1.9503 2.1066 1.9702 1.9516 1.9661 1.9859 1.9818 1.9851 1.9694 1.9694 1.9811 1.8830 2.6367 1.8704 1.9070 1.8648 0.5494 0.5681 4.9668 4.9636 6.1232 6.1159 4.9522 6.1118 4.6577 4.6567 4.6580 4.7479 4.8153 4.6602 5.1425 7.6142 4.7977 4.9052 4.8184 0.1322 0.0905 0.0332 0.0337 3.3565 3.6812 0.0309 3.6807 0.0356 0.0343 0.0355 0.0368 0.0367 0.0341 0.0359 0.8060 0.0423 0.0405 0.0429 0.0000 0.0000 0.0000 0.0000 14.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 O O W Mo O Mo O O O O O O O P O O O H H -1.054245 -1.051204 2.422031 3.089111 -1.190021 3.092309 -0.961354 -0.953626 -0.955065 -0.791920 -0.784604 -0.956775 -1.121409 2.017105 -0.520539 -0.930680 -0.558606 0.079555 0.129938 -0.853933 -0.841796 1.921496 2.317441 -0.949285 2.319967 -0.705761 -0.710996 -0.700966 -0.654291 -0.662167 -0.714994 -0.916651 1.596504 -0.646925 -0.863930 -0.665425 0.333961 0.397752 -0.903387 -0.895825 1.996281 2.325875 -1.004453 2.324291 -0.690883 -0.687052 -0.698829 -0.647047 -0.730340 -0.693705 -0.889841 1.547259 -0.546931 -0.847178 -0.781429 0.483523 0.339670 2.10835488 -1.25498248 1.11881330 2.69664319 -5.35691282 -0.41500860 5.86069135 4.57553311 -4.08290711 0.78137972 -118.4865 130.0222 -34.7829 -120.9956 -2.3361 -146.5788 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 0 Mar27-2024 00:50:16 Nodes: 1 Procs: 1 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 00:50:17 Nodes: 1 Procs: 1 Mar27-2024 00:50:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 00:50:19 Nodes: 1 Procs: 1 Mar27-2024 00:50:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 00:50:21 Nodes: 1 Procs: 1 Mar27-2024 00:50:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 00:50:23 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -5.01473123 -5.27759978 -5.09800626 -5.32805346 -5.36235538 -5.38284557 -5.38410011 -5.38482059 -5.38538778 -5.38589870 -5.38612883 -5.38655340 -5.38661497 -5.38665989 -5.38666642 -5.38666958 -5.38667248 GEOMETRY CONVERGED