ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 01:18:42 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 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 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 01:18:43 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.04 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 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 0 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 01:18:44 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 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 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 0 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 01:18:44 Nodes: 1 Procs: 1 Mar18-2024 01:18:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 01:18:47 Phosphorus (TZP, 1s frozen) 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) 0.44 0.03 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 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 0 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 01:18:44 Nodes: 1 Procs: 1 Mar18-2024 01:18:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 01:18:47 Nodes: 1 Procs: 1 Mar18-2024 01:18:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 01:18:48 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 702.5859610000003 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-2.563001 Rho 0.3192751E+03 3,-3 6 3 -3 3.065164 -0.227145 0.193019 Rho 0.3193270E+03 3,-3 7 3 -3 -1.195390 2.481085 -2.567464 Rho 0.3192750E+03 3,-3 8 3 -3 -1.313075 2.777064 0.190659 Rho 0.3193271E+03 3,-3 9 3 -3 -1.547947 -2.258102 -2.565079 Rho 0.3194151E+03 3,-3 10 3 -3 0.006702 0.012053 0.098664 Rho 0.3189586E+03 3,-3 11 3 -3 0.643048 -1.362567 2.300116 Rho 0.3189360E+03 3,-3 12 3 -3 -1.499697 0.112918 2.304011 Rho 0.3189356E+03 3,-3 13 3 -3 0.849235 1.231070 2.314332 Rho 0.3189392E+03 3,-3 14 3 -3 -0.803131 1.675943 -1.055249 Rho 0.4361415E+07 3,-3 15 3 -3 1.852930 -0.146767 -1.051547 Rho 0.4361415E+07 3,-3 16 3 -3 -1.058637 -1.538403 -1.049107 Rho 0.1240646E+06 3,-3 17 3 -3 -0.002149 -0.005270 2.055406 Rho 0.2439919E+04 3,-3 18 3 -1 -1.317756 -1.919665 -1.861367 Rho 0.2209694E+00 |GRAD(Rho)| 0.1256168E-13 GRAD(Rho)x 0.3302588E-14 GRAD(Rho)y 0.4841505E-14 GRAD(Rho)z 0.1111074E-13 Laplacian 0.8393253E+00 (-1/4)Del**2(Rho)) -0.2098313E+00 Diamond 0.2663766E+01 Metallicity 0.6630857E+01 Ellipticity 0.3477225E-01 Gb(Abramov) 0.3717811E+00 Vb(Abramov) -0.5337310E+00 Hb(Abramov) -0.1619498E+00 Ex_ueg -0.9866456E-01 Ec_ueg -0.1313351E-01 Delta_ex -0.9911157E-01 Delta_ec 0.1873983E-01 Delta_et -0.2576158E+00 Pxc 0.7512429E+01 Qxc -0.5288820E+01 3,-1 19 3 -1 -1.426507 -2.072963 -0.387083 Rho 0.2332852E+00 |GRAD(Rho)| 0.9046797E-13 GRAD(Rho)x 0.4081327E-13 GRAD(Rho)y 0.5086106E-13 GRAD(Rho)z -0.6270472E-13 Laplacian 0.8092600E+00 (-1/4)Del**2(Rho)) -0.2023150E+00 Diamond 0.2811984E+01 Metallicity 0.7527839E+01 Ellipticity 0.7370646E-02 Gb(Abramov) 0.3887091E+00 Vb(Abramov) -0.5751033E+00 Hb(Abramov) -0.1863941E+00 Ex_ueg -0.1060640E+00 Ec_ueg -0.1397617E-01 Delta_ex -0.9730830E-01 Delta_ec 0.1848089E-01 Delta_et -0.2576498E+00 Pxc 0.7588915E+01 Qxc -0.5265347E+01 3,-1 20 3 -1 -0.037784 -1.666291 -1.171264 Rho 0.1275521E+00 |GRAD(Rho)| 0.2201339E-10 GRAD(Rho)x 0.1662185E-10 GRAD(Rho)y 0.1438646E-10 GRAD(Rho)z 0.1154607E-11 Laplacian 0.4617497E+00 (-1/4)Del**2(Rho)) -0.1154374E+00 Diamond 0.7694531E+00 Metallicity 0.4823393E+01 Ellipticity 0.7304025E-01 Gb(Abramov) 0.1697583E+00 Vb(Abramov) -0.2240792E+00 Hb(Abramov) -0.5432088E-01 Ex_ueg -0.4742078E-01 Ec_ueg -0.7022418E-02 Delta_ex -0.4766244E-01 Delta_ec 0.1217081E-01 Delta_et -0.1580347E+00 Pxc 0.6752770E+01 Qxc -0.3916128E+01 3,-1 21 3 -1 1.322674 -1.024502 -1.174449 Rho 0.1435496E+00 |GRAD(Rho)| 0.4257891E-15 GRAD(Rho)x -0.1598114E-15 GRAD(Rho)y -0.3901773E-15 GRAD(Rho)z -0.5931602E-16 Laplacian 0.5280999E+00 (-1/4)Del**2(Rho)) -0.1320250E+00 Diamond 0.1024615E+01 Metallicity 0.5135316E+01 Ellipticity 0.7132343E-01 Gb(Abramov) 0.2010150E+00 Vb(Abramov) -0.2700050E+00 Hb(Abramov) -0.6898999E-01 Ex_ueg -0.5551211E-01 Ec_ueg -0.8031883E-02 Delta_ex -0.5620514E-01 Delta_ec 0.1372362E-01 Delta_et -0.1819308E+00 Pxc 0.6911469E+01 Qxc -0.4095503E+01 3,-1 22 3 -1 -1.432802 0.866149 -1.177062 Rho 0.1433508E+00 |GRAD(Rho)| 0.2203455E-15 GRAD(Rho)x 0.2120564E-15 GRAD(Rho)y 0.3327145E-16 GRAD(Rho)z -0.4977166E-16 Laplacian 0.5277379E+00 (-1/4)Del**2(Rho)) -0.1319345E+00 Diamond 0.1022040E+01 Metallicity 0.5126981E+01 Ellipticity 0.7088596E-01 Gb(Abramov) 0.2006939E+00 Vb(Abramov) -0.2694533E+00 Hb(Abramov) -0.6875943E-01 Ex_ueg -0.5540962E-01 Ec_ueg -0.8019236E-02 Delta_ex -0.5614585E-01 Delta_ec 0.1371565E-01 Delta_et -0.1817804E+00 Pxc 0.6909588E+01 Qxc -0.4093562E+01 3,-1 23 3 +1 -0.939923 -0.038813 -0.688508 Rho 0.3887471E-01 |GRAD(Rho)| 0.3441404E-16 GRAD(Rho)x -0.3431318E-17 GRAD(Rho)y -0.2283632E-16 GRAD(Rho)z -0.2551577E-16 Laplacian 0.1527810E+00 (-1/4)Del**2(Rho)) -0.3819525E-01 Diamond 0.3033955E-01 Metallicity 0.2012128E+01 Ellipticity -0.3301454E+01 Gb(Abramov) 0.3827246E-01 Vb(Abramov) -0.3834967E-01 Hb(Abramov) -0.7720816E-04 Ex_ueg -0.9726156E-02 Ec_ueg -0.1809834E-02 Delta_ex -0.1032341E-01 Delta_ec 0.1905277E-02 Delta_et -0.1853509E-01 Pxc 0.5374061E+01 Qxc -0.5418327E+01 3,+1 24 3 -1 -1.013435 2.107757 -1.873941 Rho 0.2309259E+00 |GRAD(Rho)| 0.4626068E-15 GRAD(Rho)x -0.1001532E-15 GRAD(Rho)y 0.1816039E-15 GRAD(Rho)z -0.4135147E-15 Laplacian 0.8870159E+00 (-1/4)Del**2(Rho)) -0.2217540E+00 Diamond 0.2957256E+01 Metallicity 0.6752575E+01 Ellipticity 0.3312144E-01 Gb(Abramov) 0.3974044E+00 Vb(Abramov) -0.5730548E+00 Hb(Abramov) -0.1756504E+00 Ex_ueg -0.1046362E+00 Ec_ueg -0.1381410E-01 Delta_ex -0.1058873E+00 Delta_ec 0.1944110E-01 Delta_et -0.2673023E+00 Pxc 0.7574592E+01 Qxc -0.5446570E+01 3,-1 25 3 -1 -1.080274 2.274180 -0.380542 Rho 0.2430441E+00 |GRAD(Rho)| 0.2212859E-15 GRAD(Rho)x -0.1755323E-15 GRAD(Rho)y 0.1051676E-16 GRAD(Rho)z 0.1343326E-15 Laplacian 0.8643133E+00 (-1/4)Del**2(Rho)) -0.2160783E+00 Diamond 0.3120915E+01 Metallicity 0.7546584E+01 Ellipticity 0.1791334E-02 Gb(Abramov) 0.4158277E+00 Vb(Abramov) -0.6155772E+00 Hb(Abramov) -0.1997494E+00 Ex_ueg -0.1120207E+00 Ec_ueg -0.1464980E-01 Delta_ex -0.1048620E+00 Delta_ec 0.1918417E-01 Delta_et -0.2665703E+00 Pxc 0.7646574E+01 Qxc -0.5466070E+01 3,-1 26 3 -1 0.223945 1.647584 -1.193756 Rho 0.1401524E+00 |GRAD(Rho)| 0.4156404E-15 GRAD(Rho)x 0.4054916E-15 GRAD(Rho)y 0.1895871E-16 GRAD(Rho)z -0.8929760E-16 Laplacian 0.5173186E+00 (-1/4)Del**2(Rho)) -0.1293297E+00 Diamond 0.9729853E+00 Metallicity 0.5037203E+01 Ellipticity 0.7101192E-01 Gb(Abramov) 0.1947964E+00 Vb(Abramov) -0.2602631E+00 Hb(Abramov) -0.6546674E-01 Ex_ueg -0.5376743E-01 Ec_ueg -0.7816139E-02 Delta_ex -0.5471329E-01 Delta_ec 0.1347816E-01 Delta_et -0.1779393E+00 Pxc 0.6879026E+01 Qxc -0.4059402E+01 3,-1 27 3 -1 0.001748 0.002285 1.211599 Rho 0.8730876E-01 |GRAD(Rho)| 0.1361308E-15 GRAD(Rho)x 0.8384211E-17 GRAD(Rho)y 0.1213348E-16 GRAD(Rho)z -0.1353295E-15 Laplacian 0.1174190E-01 (-1/4)Del**2(Rho)) -0.2935476E-02 Diamond 0.5238615E-01 Metallicity 0.1008411E+03 Ellipticity 0.4779286E-02 Gb(Abramov) 0.5129310E-01 Vb(Abramov) -0.9965073E-01 Hb(Abramov) -0.4835762E-01 Ex_ueg -0.2860633E-01 Ec_ueg -0.4562906E-02 Delta_ex -0.1928699E-02 Delta_ec 0.1800661E-02 Delta_et -0.2315735E-01 Pxc 0.6269323E+01 Qxc -0.1071106E+01 3,-1 28 3 -1 -0.381378 0.809484 -0.451665 Rho 0.8329926E-01 |GRAD(Rho)| 0.3552673E-12 GRAD(Rho)x -0.1385398E-12 GRAD(Rho)y 0.2796947E-12 GRAD(Rho)z -0.1696833E-12 Laplacian 0.3137911E+00 (-1/4)Del**2(Rho)) -0.7844778E-01 Diamond 0.3020840E+00 Metallicity 0.3489054E+01 Ellipticity 0.3382640E-01 Gb(Abramov) 0.9791662E-01 Vb(Abramov) -0.1173854E+00 Hb(Abramov) -0.1946883E-01 Ex_ueg -0.2686828E-01 Ec_ueg -0.4325029E-02 Delta_ex -0.2908435E-01 Delta_ec 0.8676985E-02 Delta_et -0.1033691E+00 Pxc 0.6212278E+01 Qxc -0.3351896E+01 3,-1 29 3 -1 0.261290 -0.559386 2.149442 Rho 0.2163811E+00 |GRAD(Rho)| 0.1378244E-15 GRAD(Rho)x 0.3781788E-16 GRAD(Rho)y 0.3236007E-16 GRAD(Rho)z -0.1285231E-15 Laplacian 0.9079903E+00 (-1/4)Del**2(Rho)) -0.2269976E+00 Diamond 0.2943702E+01 Metallicity 0.5918760E+01 Ellipticity 0.7643887E-01 Gb(Abramov) 0.3752557E+00 Vb(Abramov) -0.5235139E+00 Hb(Abramov) -0.1482582E+00 Ex_ueg -0.9594243E-01 Ec_ueg -0.1282171E-01 Delta_ex -0.1074568E+00 Delta_ec 0.2185539E-01 Delta_et -0.3058319E+00 Pxc 0.7482814E+01 Qxc -0.4916719E+01 3,-1 30 3 -1 0.891588 -0.063923 -0.449874 Rho 0.8327347E-01 |GRAD(Rho)| 0.4001507E-15 GRAD(Rho)x 0.3409375E-15 GRAD(Rho)y -0.3194860E-16 GRAD(Rho)z -0.2070301E-15 Laplacian 0.3135761E+00 (-1/4)Del**2(Rho)) -0.7839402E-01 Diamond 0.3017966E+00 Metallicity 0.3489646E+01 Ellipticity 0.3373306E-01 Gb(Abramov) 0.9785723E-01 Vb(Abramov) -0.1173205E+00 Hb(Abramov) -0.1946322E-01 Ex_ueg -0.2685719E-01 Ec_ueg -0.4323504E-02 Delta_ex -0.2906306E-01 Delta_ec 0.8672888E-02 Delta_et -0.1033147E+00 Pxc 0.6211904E+01 Qxc -0.3351025E+01 3,-1 31 3 +1 0.531212 0.773133 -0.698625 Rho 0.4056812E-01 |GRAD(Rho)| 0.1145642E-15 GRAD(Rho)x -0.1426810E-16 GRAD(Rho)y 0.4019350E-16 GRAD(Rho)z -0.1063290E-15 Laplacian 0.1600678E+00 (-1/4)Del**2(Rho)) -0.4001695E-01 Diamond 0.3468263E-01 Metallicity 0.2061978E+01 Ellipticity -0.4237021E+01 Gb(Abramov) 0.4043031E-01 Vb(Abramov) -0.4084367E-01 Hb(Abramov) -0.4133626E-03 Ex_ueg -0.1029512E-01 Ec_ueg -0.1900564E-02 Delta_ex -0.1100221E-01 Delta_ec 0.2093271E-02 Delta_et -0.2054903E-01 Pxc 0.5416878E+01 Qxc -0.5255987E+01 3,+1 32 3 -1 -0.505493 -0.733460 -0.456373 Rho 0.7569141E-01 |GRAD(Rho)| 0.1045732E-13 GRAD(Rho)x -0.6450080E-14 GRAD(Rho)y 0.2346840E-15 GRAD(Rho)z -0.8227811E-14 Laplacian 0.2786181E+00 (-1/4)Del**2(Rho)) -0.6965452E-01 Diamond 0.2377860E+00 Metallicity 0.3349769E+01 Ellipticity 0.3538376E-01 Gb(Abramov) 0.8532410E-01 Vb(Abramov) -0.1009937E+00 Hb(Abramov) -0.1566959E-01 Ex_ueg -0.2364724E-01 Ec_ueg -0.3877828E-02 Delta_ex -0.2523937E-01 Delta_ec 0.7814651E-02 Delta_et -0.9113418E-01 Pxc 0.6098065E+01 Qxc -0.3229750E+01 3,-1 33 3 -1 0.345433 0.499461 2.155470 Rho 0.2160815E+00 |GRAD(Rho)| 0.9022150E-12 GRAD(Rho)x -0.5049078E-12 GRAD(Rho)y -0.7356854E-12 GRAD(Rho)z -0.1335175E-12 Laplacian 0.9035427E+00 (-1/4)Del**2(Rho)) -0.2258857E+00 Diamond 0.2925188E+01 Metallicity 0.5934177E+01 Ellipticity 0.7586997E-01 Gb(Abramov) 0.3739981E+00 Vb(Abramov) -0.5221104E+00 Hb(Abramov) -0.1481124E+00 Ex_ueg -0.9576538E-01 Ec_ueg -0.1280139E-01 Delta_ex -0.1068974E+00 Delta_ec 0.2176516E-01 Delta_et -0.3045660E+00 Pxc 0.7480858E+01 Qxc -0.4911399E+01 3,-1 34 3 -1 2.332184 -0.187394 -1.869857 Rho 0.2309465E+00 |GRAD(Rho)| 0.8263665E-12 GRAD(Rho)x -0.4034821E-12 GRAD(Rho)y 0.3324413E-13 GRAD(Rho)z 0.7204017E-12 Laplacian 0.8867970E+00 (-1/4)Del**2(Rho)) -0.2216992E+00 Diamond 0.2957242E+01 Metallicity 0.6755246E+01 Ellipticity 0.3326601E-01 Gb(Abramov) 0.3974050E+00 Vb(Abramov) -0.5731107E+00 Hb(Abramov) -0.1757057E+00 Ex_ueg -0.1046486E+00 Ec_ueg -0.1381551E-01 Delta_ex -0.1058659E+00 Delta_ec 0.1943978E-01 Delta_et -0.2673020E+00 Pxc 0.7574718E+01 Qxc -0.5445838E+01 3,-1 35 3 -1 2.511558 -0.190530 -0.377564 Rho 0.2430313E+00 |GRAD(Rho)| 0.5279152E-15 GRAD(Rho)x 0.3762182E-15 GRAD(Rho)y -0.1503653E-16 GRAD(Rho)z 0.3700382E-15 Laplacian 0.8641973E+00 (-1/4)Del**2(Rho)) -0.2160493E+00 Diamond 0.3120455E+01 Metallicity 0.7546933E+01 Ellipticity 0.1898087E-02 Gb(Abramov) 0.4157845E+00 Vb(Abramov) -0.6155197E+00 Hb(Abramov) -0.1997352E+00 Ex_ueg -0.1120129E+00 Ec_ueg -0.1464891E-01 Delta_ex -0.1048473E+00 Delta_ec 0.1918337E-01 Delta_et -0.2665652E+00 Pxc 0.7646500E+01 Qxc -0.5465534E+01 3,-1 36 3 -1 -1.544509 -0.632651 -1.172133 Rho 0.1281134E+00 |GRAD(Rho)| 0.2003375E-15 GRAD(Rho)x -0.8531316E-17 GRAD(Rho)y -0.1991544E-15 GRAD(Rho)z -0.1999675E-16 Laplacian 0.4642315E+00 (-1/4)Del**2(Rho)) -0.1160579E+00 Diamond 0.7778231E+00 Metallicity 0.4832843E+01 Ellipticity 0.7286050E-01 Gb(Abramov) 0.1708535E+00 Vb(Abramov) -0.2256491E+00 Hb(Abramov) -0.5479563E-01 Ex_ueg -0.4769919E-01 Ec_ueg -0.7057551E-02 Delta_ex -0.4797100E-01 Delta_ec 0.1222657E-01 Delta_et -0.1588792E+00 Pxc 0.6758604E+01 Qxc -0.3923506E+01 3,-1 37 3 +1 0.297928 -0.890511 -0.687567 Rho 0.3888515E-01 |GRAD(Rho)| 0.3986707E-16 GRAD(Rho)x -0.8492693E-17 GRAD(Rho)y -0.3757360E-16 GRAD(Rho)z -0.1027044E-16 Laplacian 0.1530062E+00 (-1/4)Del**2(Rho)) -0.3825155E-01 Diamond 0.3042713E-01 Metallicity 0.2010067E+01 Ellipticity -0.3298743E+01 Gb(Abramov) 0.3831573E-01 Vb(Abramov) -0.3837991E-01 Hb(Abramov) -0.6417958E-04 Ex_ueg -0.9729641E-02 Ec_ueg -0.1810392E-02 Delta_ex -0.1034132E-01 Delta_ec 0.1911476E-02 Delta_et -0.1859708E-01 Pxc 0.5374330E+01 Qxc -0.5410122E+01 3,+1 38 3 -1 -0.613547 0.043010 2.151026 Rho 0.2163844E+00 |GRAD(Rho)| 0.2554302E-13 GRAD(Rho)x 0.2361399E-13 GRAD(Rho)y 0.8311788E-14 GRAD(Rho)z 0.5073437E-14 Laplacian 0.9079716E+00 (-1/4)Del**2(Rho)) -0.2269929E+00 Diamond 0.2944004E+01 Metallicity 0.5919032E+01 Ellipticity 0.7644382E-01 Gb(Abramov) 0.3752583E+00 Vb(Abramov) -0.5235237E+00 Hb(Abramov) -0.1482654E+00 Ex_ueg -0.9594438E-01 Ec_ueg -0.1282193E-01 Delta_ex -0.1074569E+00 Delta_ec 0.2185822E-01 Delta_et -0.3058842E+00 Pxc 0.7482835E+01 Qxc -0.4916087E+01 3,-1 39 3 -1 1.456937 0.801420 -1.192011 Rho 0.1398728E+00 |GRAD(Rho)| 0.4441972E-15 GRAD(Rho)x -0.1478310E-15 GRAD(Rho)y 0.4077413E-15 GRAD(Rho)z -0.9593834E-16 Laplacian 0.5163079E+00 (-1/4)Del**2(Rho)) -0.1290770E+00 Diamond 0.9685981E+00 Metallicity 0.5030291E+01 Ellipticity 0.7092652E-01 Gb(Abramov) 0.1942671E+00 Vb(Abramov) -0.2594572E+00 Hb(Abramov) -0.6519012E-01 Ex_ueg -0.5362443E-01 Ec_ueg -0.7798412E-02 Delta_ex -0.5457815E-01 Delta_ec 0.1345525E-01 Delta_et -0.1775762E+00 Pxc 0.6876327E+01 Qxc -0.4056272E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 36 26 39 24 25 28 20 19 18 32 21 34 35 30 27 29 38 33 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 1.947291 1.969248 1.955727 1.956522 1.757531 1.739194 2.180797 1.971153 1.728592 1.748017 2.203687 1.946830 1.757506 1.739228 2.181001 1.956839 1.522635 1.522637 1.523297 1.947747 1.969846 1.956229 1.957023 1.757566 1.739259 2.181595 1.971759 1.728668 1.748070 2.204651 1.947286 1.757541 1.739291 2.181790 1.956856 1.522729 1.522731 1.523392 23 23 23 23 21 21 25 23 21 21 25 23 21 21 25 24 19 19 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O W Mo O W O O O O O O O P O O O -0.9408 -0.9692 2.3103 2.1611 -0.9407 2.3097 -0.7155 -0.8065 -0.7893 -0.8068 -0.7892 -0.7260 -1.1326 1.6321 -0.9332 -0.9334 -0.9300 1.9468 1.9446 2.1275 2.0059 1.9467 2.1276 1.9772 1.9582 1.9634 1.9582 1.9635 1.9706 1.9220 2.7727 1.9009 1.9009 1.9008 4.9612 4.9892 6.1351 6.1294 4.9612 6.1353 4.7044 4.8154 4.7900 4.8157 4.7898 4.7249 5.1708 7.8013 4.9964 4.9966 4.9933 0.0329 0.0354 3.4007 3.7036 0.0328 3.4008 0.0339 0.0329 0.0359 0.0329 0.0359 0.0305 0.0398 0.7940 0.0359 0.0359 0.0359 0.0000 0.0000 14.0265 0.0000 0.0000 14.0265 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 O O W Mo O W O O O O O O O P O O O -1.072538 -0.956822 2.390289 3.065433 -1.072149 2.390494 -1.006681 -0.867886 -0.841401 -0.868034 -0.841102 -1.018713 -1.127770 1.908587 -1.028224 -1.028332 -1.025151 -0.889010 -0.799409 1.910715 2.304090 -0.889128 1.911023 -0.758183 -0.763611 -0.699671 -0.763734 -0.699441 -0.809471 -0.706749 1.579779 -0.978498 -0.978544 -0.970157 -0.915922 -0.833001 1.925001 2.300576 -0.919587 1.929585 -0.730000 -0.762733 -0.671817 -0.764308 -0.668427 -0.799340 -0.665593 1.199904 -0.874819 -0.878152 -0.871364 -0.77157190 -1.08992255 -5.05970502 5.23295989 9.37132514 2.49896230 1.13869487 11.33411000 1.64372728 -20.70543514 -115.4957 128.8402 -13.8333 -131.8893 -15.4046 -147.7826 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 Mar18-2024 01:18:42 Nodes: 1 Procs: 1 0 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Mar18-2024 01:18:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 01:18:44 Nodes: 1 Procs: 1 Mar18-2024 01:18:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 01:18:47 Nodes: 1 Procs: 1 Mar18-2024 01:18:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 01:18:48 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -5.06501175 -5.31615991 -5.19321711 -5.38405528 -5.42090014 -5.42617664 -5.42765322 -5.42850515 -5.42982937 -5.43024654 -5.43039770 -5.43064383 -5.43082619 -5.43087809 -5.43089671 -5.43091143 GEOMETRY CONVERGED