ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 00:21:35 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 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 00:21:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.02 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 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 0 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 00:21:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 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 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 0 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 00:21:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 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 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 0 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 00:21:38 Nodes: 1 Procs: 1 Apr20-2024 00:21:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 00:21:42 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 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 0 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 00:21:38 Nodes: 1 Procs: 1 Apr20-2024 00:21:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 00:21:42 Nodes: 1 Procs: 1 Apr20-2024 00:21:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 00:21:43 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 902.5623610000002 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1.868170 -2.433543 0.555682 -0.593460 2.590081 5.018917 -0.382786 -0.254575 0.615370 1.652140 1.293334 0.731657 -2.463798 -0.767728 -2.766954 -1.474996 0.103863 -2.678749 2.010822 -0.156846 3.315500 -0.353626 0.048269 1.050823 2.263803 -0.737049 0.065182 0.198975 1.296259 1.559257 -0.681769 2.512902 1 3 -3 -2.935674 2.641793 1.436221 Rho 0.3194577E+03 3,-3 2 3 -3 2.792336 1.424748 -0.314006 Rho 0.3189435E+03 3,-3 3 3 -3 1.185253 -3.962673 -0.033032 Rho 0.3194914E+03 3,-3 4 3 -3 -1.462224 0.114259 1.217934 Rho 0.3188657E+03 3,-3 5 3 -3 1.454379 3.943447 -0.605444 Rho 0.3193684E+03 3,-3 6 3 -3 -3.643342 3.007299 -1.197088 Rho 0.3194506E+03 3,-3 7 3 -3 3.111570 -0.692449 1.764759 Rho 0.3193362E+03 3,-3 8 3 -3 -1.058020 -2.329011 -0.042205 Rho 0.3189135E+03 3,-3 9 3 -3 0.412579 -2.764793 -2.439055 Rho 0.3194985E+03 3,-3 10 3 -3 -0.917043 2.294502 -0.766939 Rho 0.3188548E+03 3,-3 11 3 -3 -3.445162 0.277480 -0.417258 Rho 0.3190062E+03 3,-3 12 3 -3 0.764317 -0.429589 0.007257 Rho 0.3188418E+03 3,-3 13 3 -3 -3.502620 -1.983158 1.582903 Rho 0.3194808E+03 3,-3 14 3 -3 -3.605337 -2.361445 -1.129981 Rho 0.3194638E+03 3,-3 15 3 -3 2.615326 -1.764483 -0.985532 Rho 0.3190655E+03 3,-3 16 3 -3 1.151078 1.868170 -2.433543 Rho 0.3193326E+03 3,-3 17 3 -3 0.555682 -0.593460 2.590081 Rho 0.3187282E+03 3,-3 18 3 -3 5.018917 -0.382786 -0.254575 Rho 0.3194644E+03 3,-3 19 3 -3 0.615370 1.652140 1.293334 Rho 0.3188984E+03 3,-3 20 3 -3 0.731657 -2.463798 -0.767728 Rho 0.1240647E+06 3,-3 21 3 -3 -2.766954 -1.474996 0.103863 Rho 0.1240648E+06 3,-3 22 3 -3 -2.678749 2.010822 -0.156846 Rho 0.1240649E+06 3,-3 23 3 -3 3.315500 -0.353626 0.048269 Rho 0.1240651E+06 3,-3 24 3 -3 1.050823 2.263803 -0.737049 Rho 0.4361415E+07 3,-3 25 3 -3 0.065182 0.198975 1.296259 Rho 0.2439630E+04 3,-3 26 3 -3 1.559257 -0.681769 2.512902 Rho 0.4235943E+00 3,-3 27 3 -1 -3.195557 2.544694 -0.711996 Rho 0.2297404E+00 |GRAD(Rho)| 0.1473990E-13 GRAD(Rho)x 0.2331035E-17 GRAD(Rho)y -0.1434784E-13 GRAD(Rho)z 0.3376965E-14 Laplacian 0.8196834E+00 (-1/4)Del**2(Rho)) -0.2049209E+00 Diamond 0.2761374E+01 Metallicity 0.7244849E+01 Ellipticity 0.1399208E-01 Gb(Abramov) 0.3840507E+00 Vb(Abramov) -0.5631805E+00 Hb(Abramov) -0.1791298E+00 Ex_ueg -0.1039206E+00 Ec_ueg -0.1373278E-01 Delta_ex -0.9797488E-01 Delta_ec 0.1845062E-01 Delta_et -0.2555860E+00 Pxc 0.7567337E+01 Qxc -0.5310113E+01 3,-1 28 3 +1 -0.800368 1.255917 0.311370 Rho 0.1219716E-01 |GRAD(Rho)| 0.4060828E-14 GRAD(Rho)x -0.3461042E-14 GRAD(Rho)y 0.1712361E-14 GRAD(Rho)z 0.1256713E-14 Laplacian 0.4930642E-01 (-1/4)Del**2(Rho)) -0.1232660E-01 Diamond 0.2370229E-02 Metallicity 0.9032495E+00 Ellipticity -0.1778037E+01 Gb(Abramov) 0.1007340E-01 Vb(Abramov) -0.7820201E-02 Hb(Abramov) 0.2253202E-02 Ex_ueg -0.2073625E-02 Ec_ueg -0.4686783E-03 Delta_ex -0.2533002E-02 Delta_ec 0.8166214E-03 Delta_et -0.6013194E-02 Pxc 0.4424409E+01 Qxc -0.3101807E+01 3,+1 29 3 +1 -0.647855 -1.026532 0.457018 Rho 0.1365310E-01 |GRAD(Rho)| 0.1633948E-15 GRAD(Rho)x 0.1023663E-15 GRAD(Rho)y 0.1263881E-15 GRAD(Rho)z -0.1565423E-16 Laplacian 0.6081156E-01 (-1/4)Del**2(Rho)) -0.1520289E-01 Diamond 0.3134883E-02 Metallicity 0.8837833E+00 Ellipticity -0.1517354E+01 Gb(Abramov) 0.1237460E-01 Vb(Abramov) -0.9546318E-02 Hb(Abramov) 0.2828287E-02 Ex_ueg -0.2410054E-02 Ec_ueg -0.5364097E-03 Delta_ex -0.3148139E-02 Delta_ec 0.8874337E-03 Delta_et -0.6796473E-02 Pxc 0.4492935E+01 Qxc -0.3547464E+01 3,+1 30 3 -1 -0.212233 -2.375405 -0.387946 Rho 0.1315412E+00 |GRAD(Rho)| 0.7648197E-16 GRAD(Rho)x -0.4034587E-16 GRAD(Rho)y 0.5694264E-16 GRAD(Rho)z -0.3129279E-16 Laplacian 0.5528335E+00 (-1/4)Del**2(Rho)) -0.1382084E+00 Diamond 0.9513967E+00 Metallicity 0.4240873E+01 Ellipticity 0.2390952E-01 Gb(Abramov) 0.1898263E+00 Vb(Abramov) -0.2414441E+00 Hb(Abramov) -0.5161789E-01 Ex_ueg -0.4940841E-01 Ec_ueg -0.7272576E-02 Delta_ex -0.5743520E-01 Delta_ec 0.1436813E-01 Delta_et -0.1873192E+00 Pxc 0.6793797E+01 Qxc -0.3997402E+01 3,-1 31 3 -1 1.103999 2.046396 -1.654558 Rho 0.2396524E+00 |GRAD(Rho)| 0.3358831E-15 GRAD(Rho)x -0.7615165E-16 GRAD(Rho)y 0.1494573E-15 GRAD(Rho)z -0.2909999E-15 Laplacian 0.8898430E+00 (-1/4)Del**2(Rho)) -0.2224608E+00 Diamond 0.3128922E+01 Metallicity 0.7160379E+01 Ellipticity 0.2846614E-01 Gb(Abramov) 0.4137911E+00 Vb(Abramov) -0.6051214E+00 Hb(Abramov) -0.1913303E+00 Ex_ueg -0.1099413E+00 Ec_ueg -0.1441509E-01 Delta_ex -0.1074026E+00 Delta_ec 0.1954478E-01 Delta_et -0.2701822E+00 Pxc 0.7626819E+01 Qxc -0.5495209E+01 3,-1 32 3 -1 0.813105 1.916792 0.315216 Rho 0.8386003E-01 |GRAD(Rho)| 0.7769029E-16 GRAD(Rho)x -0.3319183E-16 GRAD(Rho)y -0.6168094E-17 GRAD(Rho)z 0.6997170E-16 Laplacian 0.3240130E+00 (-1/4)Del**2(Rho)) -0.8100325E-01 Diamond 0.3178577E+00 Metallicity 0.3416980E+01 Ellipticity 0.4691203E-02 Gb(Abramov) 0.1001332E+00 Vb(Abramov) -0.1192632E+00 Hb(Abramov) -0.1913000E-01 Ex_ueg -0.2710972E-01 Ec_ueg -0.4358211E-02 Delta_ex -0.3015149E-01 Delta_ec 0.9077713E-02 Delta_et -0.1084200E+00 Pxc 0.6220379E+01 Qxc -0.3321485E+01 3,-1 33 3 -1 0.006824 2.272087 -0.736435 Rho 0.1286562E+00 |GRAD(Rho)| 0.3234278E-16 GRAD(Rho)x -0.1889222E-16 GRAD(Rho)y 0.2454786E-16 GRAD(Rho)z 0.9302791E-17 Laplacian 0.5390649E+00 (-1/4)Del**2(Rho)) -0.1347662E+00 Diamond 0.9202407E+00 Metallicity 0.4191377E+01 Ellipticity 0.2061758E-01 Gb(Abramov) 0.1839868E+00 Vb(Abramov) -0.2332074E+00 Hb(Abramov) -0.4922060E-01 Ex_ueg -0.4796886E-01 Ec_ueg -0.7091551E-02 Delta_ex -0.5591256E-01 Delta_ec 0.1445452E-01 Delta_et -0.1884590E+00 Pxc 0.6764228E+01 Qxc -0.3868172E+01 3,-1 34 3 -1 1.270135 3.174921 -0.667791 Rho 0.2473628E+00 |GRAD(Rho)| 0.3656394E-15 GRAD(Rho)x 0.1722797E-15 GRAD(Rho)y 0.3194060E-15 GRAD(Rho)z 0.4462847E-16 Laplacian 0.8799263E+00 (-1/4)Del**2(Rho)) -0.2199816E+00 Diamond 0.3242307E+01 Metallicity 0.7633510E+01 Ellipticity 0.1505513E-01 Gb(Abramov) 0.4265263E+00 Vb(Abramov) -0.6330710E+00 Hb(Abramov) -0.2065447E+00 Ex_ueg -0.1146826E+00 Ec_ueg -0.1494957E-01 Delta_ex -0.1072334E+00 Delta_ec 0.1940035E-01 Delta_et -0.2695989E+00 Pxc 0.7671300E+01 Qxc -0.5527392E+01 3,-1 35 3 -1 0.287866 0.787474 1.290835 Rho 0.2058316E+00 |GRAD(Rho)| 0.8108394E-15 GRAD(Rho)x -0.2571669E-15 GRAD(Rho)y -0.7672747E-15 GRAD(Rho)z 0.5114029E-16 Laplacian 0.7308439E+00 (-1/4)Del**2(Rho)) -0.1827110E+00 Diamond 0.2349492E+01 Metallicity 0.6765635E+01 Ellipticity 0.4651459E-01 Gb(Abramov) 0.3278333E+00 Vb(Abramov) -0.4729555E+00 Hb(Abramov) -0.1451223E+00 Ex_ueg -0.8975687E-01 Ec_ueg -0.1210921E-01 Delta_ex -0.8617033E-01 Delta_ec 0.1921221E-01 Delta_et -0.2724059E+00 Pxc 0.7412279E+01 Qxc -0.4485185E+01 3,-1 36 3 -1 3.021779 0.580466 -0.145388 Rho 0.1510071E+00 |GRAD(Rho)| 0.1865152E-15 GRAD(Rho)x -0.3548729E-16 GRAD(Rho)y -0.1745565E-15 GRAD(Rho)z 0.5530448E-16 Laplacian 0.6008693E+00 (-1/4)Del**2(Rho)) -0.1502173E+00 Diamond 0.1213952E+01 Metallicity 0.4910913E+01 Ellipticity 0.4561855E-01 Gb(Abramov) 0.2230956E+00 Vb(Abramov) -0.2959739E+00 Hb(Abramov) -0.7287827E-01 Ex_ueg -0.5939023E-01 Ec_ueg -0.8508017E-02 Delta_ex -0.6450034E-01 Delta_ec 0.1498149E-01 Delta_et -0.1990624E+00 Pxc 0.6980503E+01 Qxc -0.4305336E+01 3,-1 37 3 -1 1.961242 1.799964 -0.502817 Rho 0.1279592E+00 |GRAD(Rho)| 0.1266165E-13 GRAD(Rho)x -0.1888463E-14 GRAD(Rho)y 0.1251303E-13 GRAD(Rho)z -0.4185224E-15 Laplacian 0.5122455E+00 (-1/4)Del**2(Rho)) -0.1280614E+00 Diamond 0.8685691E+00 Metallicity 0.4371069E+01 Ellipticity 0.1043686E-01 Gb(Abramov) 0.1786685E+00 Vb(Abramov) -0.2292755E+00 Hb(Abramov) -0.5060707E-01 Ex_ueg -0.4762269E-01 Ec_ueg -0.7047900E-02 Delta_ex -0.5305924E-01 Delta_ec 0.1374864E-01 Delta_et -0.1790845E+00 Pxc 0.6757004E+01 Qxc -0.3859234E+01 3,-1 38 3 -1 2.003854 -0.391981 0.043598 Rho 0.3212432E-01 |GRAD(Rho)| 0.2378245E-13 GRAD(Rho)x 0.1819073E-13 GRAD(Rho)y -0.1525024E-13 GRAD(Rho)z -0.1460215E-14 Laplacian 0.1291695E+00 (-1/4)Del**2(Rho)) -0.3229238E-01 Diamond 0.3484193E-01 Metallicity 0.1731848E+01 Ellipticity 0.1742756E+00 Gb(Abramov) 0.3084917E-01 Vb(Abramov) -0.2940596E-01 Hb(Abramov) 0.1443210E-02 Ex_ueg -0.7542183E-02 Ec_ueg -0.1453694E-02 Delta_ex -0.9447939E-02 Delta_ec 0.3715424E-02 Delta_et -0.3478077E-01 Pxc 0.5188288E+01 Qxc -0.2542897E+01 3,-1 39 3 -1 4.226760 -0.369450 -0.112932 Rho 0.2315732E+00 |GRAD(Rho)| 0.1674948E-14 GRAD(Rho)x -0.1640832E-14 GRAD(Rho)y 0.2883470E-16 GRAD(Rho)z 0.3350998E-15 Laplacian 0.8291849E+00 (-1/4)Del**2(Rho)) -0.2072962E+00 Diamond 0.2815098E+01 Metallicity 0.7257307E+01 Ellipticity 0.8786135E-02 Gb(Abramov) 0.3889329E+00 Vb(Abramov) -0.5705695E+00 Hb(Abramov) -0.1816367E+00 Ex_ueg -0.1050274E+00 Ec_ueg -0.1385854E-01 Delta_ex -0.9928676E-01 Delta_ec 0.1857049E-01 Delta_et -0.2571286E+00 Pxc 0.7578537E+01 Qxc -0.5346480E+01 3,-1 40 3 +1 1.664509 -0.463640 1.313205 Rho 0.1213583E-01 |GRAD(Rho)| 0.6388418E-17 GRAD(Rho)x -0.3645630E-17 GRAD(Rho)y 0.1246832E-17 GRAD(Rho)z 0.5095750E-17 Laplacian 0.5075440E-01 (-1/4)Del**2(Rho)) -0.1268860E-01 Diamond 0.2067988E-02 Metallicity 0.8701386E+00 Ellipticity -0.1454389E+01 Gb(Abramov) 0.1029921E-01 Vb(Abramov) -0.7909813E-02 Hb(Abramov) 0.2389393E-02 Ex_ueg -0.2059733E-02 Ec_ueg -0.4658429E-03 Delta_ex -0.2502967E-02 Delta_ec 0.6601195E-03 Delta_et -0.4962420E-02 Pxc 0.4421518E+01 Qxc -0.3791688E+01 3,+1 41 3 -1 -2.036371 1.028307 0.525805 Rho 0.2585229E-01 |GRAD(Rho)| 0.2264226E-13 GRAD(Rho)x -0.5047595E-14 GRAD(Rho)y -0.1650591E-13 GRAD(Rho)z 0.1465431E-13 Laplacian 0.1012163E+00 (-1/4)Del**2(Rho)) -0.2530409E-01 Diamond 0.2065686E-01 Metallicity 0.1538843E+01 Ellipticity 0.2161281E+00 Gb(Abramov) 0.2335922E-01 Vb(Abramov) -0.2141436E-01 Hb(Abramov) 0.1944861E-02 Ex_ueg -0.5645691E-02 Ec_ueg -0.1131721E-02 Delta_ex -0.7057353E-02 Delta_ec 0.2977288E-02 Delta_et -0.2623507E-01 Pxc 0.4988590E+01 Qxc -0.2370397E+01 3,-1 42 3 -1 0.731388 -1.414784 -0.343137 Rho 0.7510822E-01 |GRAD(Rho)| 0.3339471E-12 GRAD(Rho)x -0.1778531E-12 GRAD(Rho)y -0.2802817E-12 GRAD(Rho)z -0.3648434E-13 Laplacian 0.2974770E+00 (-1/4)Del**2(Rho)) -0.7436926E-01 Diamond 0.2566108E+00 Metallicity 0.3097221E+01 Ellipticity 0.5011329E-01 Gb(Abramov) 0.8796917E-01 Vb(Abramov) -0.1015691E+00 Hb(Abramov) -0.1359992E-01 Ex_ueg -0.2340462E-01 Ec_ueg -0.3843782E-02 Delta_ex -0.2702822E-01 Delta_ec 0.8585147E-02 Delta_et -0.1001206E+00 Pxc 0.6088958E+01 Qxc -0.3148254E+01 3,-1 43 3 -1 2.059267 -0.673346 2.223069 Rho 0.4219472E-01 |GRAD(Rho)| 0.4565403E-16 GRAD(Rho)x -0.4491810E-16 GRAD(Rho)y 0.4462233E-17 GRAD(Rho)z 0.6836940E-17 Laplacian 0.1192620E+00 (-1/4)Del**2(Rho)) -0.2981549E-01 Diamond 0.7453692E-01 Metallicity 0.2954891E+01 Ellipticity 0.3228127E-01 Gb(Abramov) 0.3456058E-01 Vb(Abramov) -0.3930567E-01 Hb(Abramov) -0.4745089E-02 Ex_ueg -0.1084915E-01 Ec_ueg -0.1988201E-02 Delta_ex -0.1084279E-01 Delta_ec 0.6118575E-02 Delta_et -0.6207559E-01 Pxc 0.5456768E+01 Qxc -0.1772110E+01 3,-1 44 3 -1 0.341909 -0.067727 0.780839 Rho 0.1866257E+00 |GRAD(Rho)| 0.4817827E-15 GRAD(Rho)x 0.5424696E-16 GRAD(Rho)y -0.7277823E-16 GRAD(Rho)z -0.4731544E-15 Laplacian 0.5718583E+00 (-1/4)Del**2(Rho)) -0.1429646E+00 Diamond 0.1653079E+01 Metallicity 0.7344190E+01 Ellipticity 0.3027327E-01 Gb(Abramov) 0.2703029E+00 Vb(Abramov) -0.3976412E+00 Hb(Abramov) -0.1273383E+00 Ex_ueg -0.7876750E-01 Ec_ueg -0.1082803E-01 Delta_ex -0.6594100E-01 Delta_ec 0.1566420E-01 Delta_et -0.2201236E+00 Pxc 0.7274408E+01 Qxc -0.4209663E+01 3,-1 45 3 -1 -0.555116 0.157969 1.260550 Rho 0.2140893E+00 |GRAD(Rho)| 0.1955818E-15 GRAD(Rho)x 0.1934271E-15 GRAD(Rho)y 0.1292714E-16 GRAD(Rho)z 0.2590529E-16 Laplacian 0.8379621E+00 (-1/4)Del**2(Rho)) -0.2094905E+00 Diamond 0.2820595E+01 Metallicity 0.6300581E+01 Ellipticity 0.1319577E-01 Gb(Abramov) 0.3596457E+00 Vb(Abramov) -0.5098008E+00 Hb(Abramov) -0.1501551E+00 Ex_ueg -0.9458998E-01 Ec_ueg -0.1266640E-01 Delta_ex -0.9975832E-01 Delta_ec 0.2176150E-01 Delta_et -0.3097745E+00 Pxc 0.7467785E+01 Qxc -0.4584165E+01 3,-1 46 3 -1 1.713827 -2.075652 -0.862680 Rho 0.1112816E+00 |GRAD(Rho)| 0.5455556E-16 GRAD(Rho)x 0.1281391E-16 GRAD(Rho)y -0.5159108E-16 GRAD(Rho)z -0.1226673E-16 Laplacian 0.4243791E+00 (-1/4)Del**2(Rho)) -0.1060948E+00 Diamond 0.6033091E+00 Metallicity 0.4180530E+01 Ellipticity 0.4251846E-01 Gb(Abramov) 0.1446519E+00 Vb(Abramov) -0.1832091E+00 Hb(Abramov) -0.3855715E-01 Ex_ueg -0.3953206E-01 Ec_ueg -0.6013377E-02 Delta_ex -0.4245020E-01 Delta_ec 0.1163112E-01 Delta_et -0.1475870E+00 Pxc 0.6574021E+01 Qxc -0.3649708E+01 3,-1 47 3 +1 1.954418 -0.807596 -0.242764 Rho 0.2785140E-01 |GRAD(Rho)| 0.1644855E-16 GRAD(Rho)x 0.7094669E-17 GRAD(Rho)y -0.9318630E-17 GRAD(Rho)z -0.1154919E-16 Laplacian 0.1128147E+00 (-1/4)Del**2(Rho)) -0.2820368E-01 Diamond 0.1438716E-01 Metallicity 0.1563121E+01 Ellipticity -0.2172557E+01 Gb(Abramov) 0.2615008E-01 Vb(Abramov) -0.2409648E-01 Hb(Abramov) 0.2053599E-02 Ex_ueg -0.6235163E-02 Ec_ueg -0.1233322E-02 Delta_ex -0.6965425E-02 Delta_ec 0.1455312E-02 Delta_et -0.1325639E-01 Pxc 0.5055583E+01 Qxc -0.4786206E+01 3,+1 48 3 -1 -3.070358 1.088906 -0.280935 Rho 0.1432043E+00 |GRAD(Rho)| 0.5220765E-15 GRAD(Rho)x 0.7929584E-16 GRAD(Rho)y -0.4863053E-15 GRAD(Rho)z -0.1725779E-15 Laplacian 0.5581115E+00 (-1/4)Del**2(Rho)) -0.1395279E+00 Diamond 0.1067878E+01 Metallicity 0.4839706E+01 Ellipticity 0.3489565E-01 Gb(Abramov) 0.2055642E+00 Vb(Abramov) -0.2716006E+00 Hb(Abramov) -0.6603636E-01 Ex_ueg -0.5533414E-01 Ec_ueg -0.8009921E-02 Delta_ex -0.5923897E-01 Delta_ec 0.1428809E-01 Delta_et -0.1888691E+00 Pxc 0.6908201E+01 Qxc -0.4146038E+01 3,-1 49 3 -1 -3.214874 -1.947799 -0.556859 Rho 0.2284838E+00 |GRAD(Rho)| 0.5793824E-13 GRAD(Rho)x -0.4510856E-13 GRAD(Rho)y -0.1173828E-13 GRAD(Rho)z -0.3441323E-13 Laplacian 0.8484287E+00 (-1/4)Del**2(Rho)) -0.2121072E+00 Diamond 0.2817468E+01 Metallicity 0.6935698E+01 Ellipticity 0.2117157E-01 Gb(Abramov) 0.3865900E+00 Vb(Abramov) -0.5610728E+00 Hb(Abramov) -0.1744828E+00 Ex_ueg -0.1031634E+00 Ec_ueg -0.1364667E-01 Delta_ex -0.1011418E+00 Delta_ec 0.1890529E-01 Delta_et -0.2608963E+00 Pxc 0.7559605E+01 Qxc -0.5349918E+01 3,-1 50 3 -1 -3.162446 -1.748068 0.896149 Rho 0.2337060E+00 |GRAD(Rho)| 0.3066437E-15 GRAD(Rho)x -0.1860762E-15 GRAD(Rho)y -0.1837452E-15 GRAD(Rho)z 0.1601367E-15 Laplacian 0.8077945E+00 (-1/4)Del**2(Rho)) -0.2019486E+00 Diamond 0.2813389E+01 Metallicity 0.7564185E+01 Ellipticity 0.9540851E-03 Gb(Abramov) 0.3892286E+00 Vb(Abramov) -0.5765085E+00 Hb(Abramov) -0.1872799E+00 Ex_ueg -0.1063192E+00 Ec_ueg -0.1400512E-01 Delta_ex -0.9717971E-01 Delta_ec 0.1844179E-01 Delta_et -0.2571452E+00 Pxc 0.7591454E+01 Qxc -0.5269538E+01 3,-1 51 3 -1 -2.059694 -0.664283 0.667697 Rho 0.5033636E-01 |GRAD(Rho)| 0.2287950E-15 GRAD(Rho)x -0.7564343E-16 GRAD(Rho)y -0.2000522E-15 GRAD(Rho)z -0.8126688E-16 Laplacian 0.2075515E+00 (-1/4)Del**2(Rho)) -0.5188788E-01 Diamond 0.1093416E+00 Metallicity 0.2278367E+01 Ellipticity 0.1055724E-01 Gb(Abramov) 0.5429519E-01 Vb(Abramov) -0.5670250E-01 Hb(Abramov) -0.2407309E-02 Ex_ueg -0.1372653E-01 Ec_ueg -0.2433475E-02 Delta_ex -0.1724813E-01 Delta_ec 0.6425260E-02 Delta_et -0.6794181E-01 Pxc 0.5640712E+01 Qxc -0.2684426E+01 3,-1 52 3 -1 -3.106878 -0.541913 -0.159459 Rho 0.1307568E+00 |GRAD(Rho)| 0.5794450E-12 GRAD(Rho)x 0.1413903E-12 GRAD(Rho)y -0.5476689E-12 GRAD(Rho)z 0.1257937E-12 Laplacian 0.5077131E+00 (-1/4)Del**2(Rho)) -0.1269283E+00 Diamond 0.8774379E+00 Metallicity 0.4571953E+01 Ellipticity 0.4125692E-01 Gb(Abramov) 0.1813372E+00 Vb(Abramov) -0.2357461E+00 Hb(Abramov) -0.5440892E-01 Ex_ueg -0.4901593E-01 Ec_ueg -0.7223299E-02 Delta_ex -0.5279031E-01 Delta_ec 0.1342690E-01 Delta_et -0.1752842E+00 Pxc 0.6785809E+01 Qxc -0.3931683E+01 3,-1 53 3 +1 1.448304 0.765710 -0.227932 Rho 0.1820925E-01 |GRAD(Rho)| 0.6151553E-16 GRAD(Rho)x 0.1901848E-16 GRAD(Rho)y 0.3061368E-16 GRAD(Rho)z -0.4985238E-16 Laplacian 0.6505529E-01 (-1/4)Del**2(Rho)) -0.1626382E-01 Diamond 0.4746362E-02 Metallicity 0.1335009E+01 Ellipticity -0.2282127E+01 Gb(Abramov) 0.1446127E-01 Vb(Abramov) -0.1265872E-01 Hb(Abramov) 0.1802551E-02 Ex_ueg -0.3538136E-02 Ec_ueg -0.7532980E-03 Delta_ex -0.3595585E-02 Delta_ec 0.8798910E-03 Delta_et -0.7269461E-02 Pxc 0.4696861E+01 Qxc -0.4086398E+01 3,+1 54 3 -1 0.279054 -0.119444 1.810965 Rho 0.1900285E+00 |GRAD(Rho)| 0.6441344E-15 GRAD(Rho)x -0.1099422E-15 GRAD(Rho)y 0.2370839E-15 GRAD(Rho)z -0.5887386E-15 Laplacian 0.5475631E+00 (-1/4)Del**2(Rho)) -0.1368908E+00 Diamond 0.1692650E+01 Metallicity 0.7904543E+01 Ellipticity 0.9633693E-01 Gb(Abramov) 0.2716037E+00 Vb(Abramov) -0.4063165E+00 Hb(Abramov) -0.1347129E+00 Ex_ueg -0.8068818E-01 Ec_ueg -0.1105351E-01 Delta_ex -0.6396720E-01 Delta_ec 0.1590495E-01 Delta_et -0.2267909E+00 Pxc 0.7299782E+01 Qxc -0.4021842E+01 3,-1 55 3 -1 3.202205 -0.534344 0.964923 Rho 0.2140201E+00 |GRAD(Rho)| 0.2115784E-12 GRAD(Rho)x 0.2740161E-13 GRAD(Rho)y 0.3935952E-13 GRAD(Rho)z -0.2060713E-12 Laplacian 0.7689923E+00 (-1/4)Del**2(Rho)) -0.1922481E+00 Diamond 0.2382667E+01 Metallicity 0.6861969E+01 Ellipticity 0.1752402E-01 Gb(Abramov) 0.3480321E+00 Vb(Abramov) -0.5038161E+00 Hb(Abramov) -0.1557840E+00 Ex_ueg -0.9454919E-01 Ec_ueg -0.1266172E-01 Delta_ex -0.9027023E-01 Delta_ec 0.1770485E-01 Delta_et -0.2444270E+00 Pxc 0.7467328E+01 Qxc -0.5098616E+01 3,-1 56 3 +1 -2.308227 0.658226 0.376033 Rho 0.2310052E-01 |GRAD(Rho)| 0.1260139E-16 GRAD(Rho)x 0.3346698E-17 GRAD(Rho)y -0.7267821E-17 GRAD(Rho)z 0.9735168E-17 Laplacian 0.9006239E-01 (-1/4)Del**2(Rho)) -0.2251560E-01 Diamond 0.9423657E-02 Metallicity 0.1433637E+01 Ellipticity -0.2284091E+01 Gb(Abramov) 0.2039026E-01 Vb(Abramov) -0.1826493E-01 Hb(Abramov) 0.2125333E-02 Ex_ueg -0.4859005E-02 Ec_ueg -0.9935620E-03 Delta_ex -0.5346931E-02 Delta_ec 0.1282297E-02 Delta_et -0.1117129E-01 Pxc 0.4890490E+01 Qxc -0.4169807E+01 3,+1 57 3 -1 -1.742247 2.156270 -0.465715 Rho 0.1485334E+00 |GRAD(Rho)| 0.7852117E-16 GRAD(Rho)x -0.6743738E-16 GRAD(Rho)y 0.3919730E-16 GRAD(Rho)z -0.9019207E-17 Laplacian 0.6272156E+00 (-1/4)Del**2(Rho)) -0.1568039E+00 Diamond 0.1236187E+01 Metallicity 0.4576886E+01 Ellipticity 0.2109625E-01 Gb(Abramov) 0.2241482E+00 Vb(Abramov) -0.2914925E+00 Hb(Abramov) -0.6734429E-01 Ex_ueg -0.5809660E-01 Ec_ueg -0.8349700E-02 Delta_ex -0.6699328E-01 Delta_ec 0.1559318E-01 Delta_et -0.2064732E+00 Pxc 0.6957927E+01 Qxc -0.4296319E+01 3,-1 58 3 -1 2.930456 -1.097220 -0.490751 Rho 0.1559616E+00 |GRAD(Rho)| 0.1980954E-15 GRAD(Rho)x 0.1112527E-15 GRAD(Rho)y -0.9836424E-16 GRAD(Rho)z 0.1311071E-15 Laplacian 0.5893636E+00 (-1/4)Del**2(Rho)) -0.1473409E+00 Diamond 0.1250999E+01 Metallicity 0.5283552E+01 Ellipticity 0.4950488E-01 Gb(Abramov) 0.2279745E+00 Vb(Abramov) -0.3086081E+00 Hb(Abramov) -0.8063359E-01 Ex_ueg -0.6200242E-01 Ec_ueg -0.8826228E-02 Delta_ex -0.6389745E-01 Delta_ec 0.1479876E-01 Delta_et -0.1980215E+00 Pxc 0.7024792E+01 Qxc -0.4317758E+01 3,-1 59 3 -1 0.975604 -3.266291 -0.372935 Rho 0.2325970E+00 |GRAD(Rho)| 0.5000215E-16 GRAD(Rho)x 0.2108773E-16 GRAD(Rho)y 0.4266336E-16 GRAD(Rho)z -0.1534146E-16 Laplacian 0.8275178E+00 (-1/4)Del**2(Rho)) -0.2068795E+00 Diamond 0.2848299E+01 Metallicity 0.7325591E+01 Ellipticity 0.3135321E-01 Gb(Abramov) 0.3905053E+00 Vb(Abramov) -0.5741312E+00 Hb(Abramov) -0.1836259E+00 Ex_ueg -0.1056470E+00 Ec_ueg -0.1392887E-01 Delta_ex -0.9933357E-01 Delta_ec 0.1874625E-01 Delta_et -0.2606148E+00 Pxc 0.7584753E+01 Qxc -0.5298850E+01 3,-1 60 3 -1 -1.857632 -1.909944 0.018722 Rho 0.1389919E+00 |GRAD(Rho)| 0.2806319E-15 GRAD(Rho)x 0.2035319E-15 GRAD(Rho)y -0.1905350E-15 GRAD(Rho)z -0.3202293E-16 Laplacian 0.5725661E+00 (-1/4)Del**2(Rho)) -0.1431415E+00 Diamond 0.1053283E+01 Metallicity 0.4488520E+01 Ellipticity 0.8799121E-02 Gb(Abramov) 0.2025100E+00 Vb(Abramov) -0.2618784E+00 Hb(Abramov) -0.5936843E-01 Ex_ueg -0.5317460E-01 Ec_ueg -0.7742603E-02 Delta_ex -0.6029189E-01 Delta_ec 0.1469352E-01 Delta_et -0.1932184E+00 Pxc 0.6867794E+01 Qxc -0.4103298E+01 3,-1 61 3 -1 -2.816922 2.349211 0.696789 Rho 0.2310770E+00 |GRAD(Rho)| 0.2812987E-15 GRAD(Rho)x -0.1856425E-15 GRAD(Rho)y 0.3393553E-16 GRAD(Rho)z 0.2086005E-15 Laplacian 0.8125360E+00 (-1/4)Del**2(Rho)) -0.2031340E+00 Diamond 0.2787539E+01 Metallicity 0.7379582E+01 Ellipticity 0.2022815E-02 Gb(Abramov) 0.3852633E+00 Vb(Abramov) -0.5673927E+00 Hb(Abramov) -0.1821293E+00 Ex_ueg -0.1047275E+00 Ec_ueg -0.1382447E-01 Delta_ex -0.9744096E-01 Delta_ec 0.1856959E-01 Delta_et -0.2586035E+00 Pxc 0.7575514E+01 Qxc -0.5247342E+01 3,-1 62 3 -1 0.560991 -2.625121 -1.664154 Rho 0.2338303E+00 |GRAD(Rho)| 0.5927179E-12 GRAD(Rho)x 0.1140932E-12 GRAD(Rho)y 0.1020909E-12 GRAD(Rho)z 0.5726035E-12 Laplacian 0.8223161E+00 (-1/4)Del**2(Rho)) -0.2055790E+00 Diamond 0.2855379E+01 Metallicity 0.7437193E+01 Ellipticity 0.2580956E-01 Gb(Abramov) 0.3918745E+00 Vb(Abramov) -0.5781700E+00 Hb(Abramov) -0.1862955E+00 Ex_ueg -0.1063946E+00 Ec_ueg -0.1401366E-01 Delta_ex -0.9888291E-01 Delta_ec 0.1866791E-01 Delta_et -0.2598783E+00 Pxc 0.7592203E+01 Qxc -0.5296945E+01 3,-1 63 3 -1 1.338027 -0.659624 2.526305 Rho 0.3048306E+00 |GRAD(Rho)| 0.8200641E-15 GRAD(Rho)x 0.6775976E-15 GRAD(Rho)y -0.2079461E-16 GRAD(Rho)z 0.4614479E-15 Laplacian -0.1562340E+01 (-1/4)Del**2(Rho)) 0.3905851E+00 Diamond 0.5245436E+01 Metallicity -0.6089781E+01 Ellipticity 0.8670341E-02 Gb(Abramov) 0.1360396E+00 Vb(Abramov) -0.6626642E+00 Hb(Abramov) -0.5266247E+00 Ex_ueg -0.1515176E+00 Ec_ueg -0.1903590E-01 Delta_ex 0.1522720E+00 Delta_ec 0.5517021E-01 Delta_et -0.1281380E+01 Pxc 0.7959572E+01 Qxc 0.2760039E+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 61 59 30 62 42 46 37 36 34 33 31 32 51 41 45 60 52 50 49 27 57 48 55 43 38 58 39 44 54 35 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 1.732627 1.729785 1.935845 1.727930 2.177079 2.021061 1.978850 1.888798 1.732450 1.968332 1.744898 2.164764 2.338634 2.639490 1.531757 1.916020 1.950053 1.728292 1.735237 1.733641 1.885815 1.913029 1.761456 1.723226 2.552643 1.884012 1.730374 1.595433 1.594528 1.553835 1.010405 1.732674 1.729827 1.936327 1.727976 2.178382 2.022143 1.979680 1.889271 1.732537 1.968820 1.744927 2.166097 2.340517 2.640918 1.531922 1.916577 1.950838 1.728372 1.735249 1.733686 1.886182 1.913651 1.761548 1.734008 2.553458 1.884446 1.730397 1.595460 1.595083 1.553937 1.010642 21 22 23 21 25 24 23 23 21 25 21 25 27 29 19 23 23 21 21 21 23 24 21 23 29 23 21 19 21 19 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 Mo O W O O O Mo O Mo O Mo O O P O O O O O O O O O O H -0.7271 2.2054 -0.9644 2.3274 -0.6879 -0.9472 -0.7586 2.2305 -0.7163 2.2615 -0.7945 2.2679 -0.9540 -0.6898 2.0162 -0.9811 -0.9612 -1.0306 -0.7020 -0.6950 -0.9338 -0.7632 -0.7102 -0.7111 -0.9021 0.3212 1.9804 1.9954 1.9414 2.1418 1.9817 1.9033 1.9708 1.9783 1.9788 1.9549 1.9740 1.9529 1.9345 1.9820 2.5771 1.9318 1.9442 1.9006 1.9810 1.9768 1.9474 1.9660 1.8673 1.9800 1.9121 0.5312 4.7134 6.1250 4.9927 6.1302 4.6719 5.0050 4.7505 6.1173 4.7044 6.1224 4.7880 6.1237 4.9928 4.6734 7.5842 5.0216 4.9879 5.0902 4.6870 4.6854 4.9571 4.7618 4.7990 4.6976 4.9477 0.1476 0.0333 3.6742 0.0303 3.3738 0.0342 0.0388 0.0373 3.6739 0.0331 3.6612 0.0325 3.6555 0.0267 0.0345 0.8225 0.0277 0.0290 0.0398 0.0341 0.0329 0.0294 0.0354 0.0439 0.0335 0.0423 0.0000 0.0000 0.0000 0.0000 14.0268 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 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 Mo O W O O O Mo O Mo O Mo O O P O O O O O O O O O O H -0.997665 3.107810 -1.096634 2.456589 -0.967716 -1.049728 -0.790056 3.115690 -0.993539 3.105734 -0.968583 3.099527 -1.231328 -0.967291 2.003697 -1.124488 -1.213464 -1.131106 -0.974325 -0.974692 -1.185833 -0.818225 -0.556002 -0.988371 -0.939096 0.079095 -0.757361 2.331308 -0.865423 1.962473 -0.725288 -0.872817 -0.648804 2.337669 -0.760133 2.321950 -0.776078 2.314868 -0.951419 -0.718678 1.585009 -0.869950 -0.970291 -0.965969 -0.718983 -0.750160 -0.960195 -0.714440 -0.632186 -0.742776 -0.789155 0.336826 -0.774326 2.497805 -0.934635 2.063838 -0.755656 -0.883562 -0.634856 2.463609 -0.750115 2.416902 -0.851048 2.341917 -1.111573 -0.734009 1.689147 -0.989931 -1.055645 -0.942894 -0.735118 -0.742114 -1.018606 -0.737399 -0.719997 -0.710881 -0.843126 0.452275 2.18317034 -1.51159450 2.48379325 3.63598399 -26.33611132 2.84882897 6.88166301 -11.46455712 1.15951859 37.80066844 -165.7890 196.3336 -67.9344 -170.5973 -5.7727 -213.7598 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 Apr20-2024 00:21:35 Nodes: 1 Procs: 1 0 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Apr20-2024 00:21:36 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Apr20-2024 00:21:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 00:21:38 Nodes: 1 Procs: 1 Apr20-2024 00:21:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 00:21:42 Nodes: 1 Procs: 1 Apr20-2024 00:21:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr20-2024 00:21:43 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -6.88940488 -7.27294107 -7.61180005 -7.72540897 -7.78124672 -7.80264691 -7.82843075 -7.83422283 -7.83863394 -7.84217925 -7.84365709 -7.84465597 -7.84590911 -7.84647523 -7.84678164 -7.84711652 -7.84728998 -7.84744188 -7.84750929 -7.84753505 -7.84758177 -7.84766142 -7.84780665 -7.84794871 -7.84807090 -7.84814065 -7.84837515 -7.84894231 -7.84898367 -7.84938440 -7.84965831 -7.84988388 -7.85011640 -7.85027964 -7.85039505 -7.85043080 -7.85044809 -7.85044726 -7.85045912 -7.85047131 -7.85049296 -7.85052348 -7.85054119 -7.85050869 -7.85052530 -7.85057149 -7.85038552 -7.85052195 -7.85051771 -7.85060052 -7.85054090 -7.85055841 -7.85058752 -7.85056115 -7.85062410 -7.85082142 -7.85095908 -7.85109092 -7.85123624 -7.85131256 -7.85149619 -7.85122182 -7.85191298 -7.85243444 -7.85309079 -7.85309110 -7.85224324 -7.85332642 -7.85356711 -7.85394613 -7.85419750 -7.85449352 -7.85464888 -7.85479925 -7.85502427 -7.85515569 -7.85522877 -7.85525280 -7.85525163 -7.85528565 -7.85537035 -7.85542483 -7.85547310 -7.85554407 -7.85552778 -7.85552965 GEOMETRY CONVERGED