ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 2.77 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:17 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.57 0.08 2.24 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:29 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.66 0.09 3.22 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:43 Arsenic (TZP, 3p frozen) c3-17 c3-17 c3-17 c3-17 c3-17 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.06 1.48 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:06 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1034.4102000000005 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0.3862819E+01 Ellipticity 0.6071599E-02 Gb(Abramov) 0.1189781E+00 Vb(Abramov) -0.1471657E+00 Hb(Abramov) -0.2818768E-01 Ex_ueg -0.3276156E-01 Ec_ueg -0.5123011E-02 Delta_ex -0.3496669E-01 Delta_ec 0.9942001E-02 Delta_et -0.1223600E+00 Pxc 0.6394981E+01 Qxc -0.3517067E+01 3,-1 27 3 -1 -3.055592 -1.770873 -0.397895 Rho 0.2312561E+00 |GRAD(Rho)| 0.7437016E-15 GRAD(Rho)x 0.6421729E-15 GRAD(Rho)y 0.3749713E-15 GRAD(Rho)z -0.1012077E-16 Laplacian 0.8049516E+00 (-1/4)Del**2(Rho)) -0.2012379E+00 Diamond 0.2756903E+01 Metallicity 0.7458737E+01 Ellipticity 0.2623617E-01 Gb(Abramov) 0.3843220E+00 Vb(Abramov) -0.5674061E+00 Hb(Abramov) -0.1830841E+00 Ex_ueg -0.1048357E+00 Ec_ueg -0.1383676E-01 Delta_ex -0.9651058E-01 Delta_ec 0.1832034E-01 Delta_et -0.2548474E+00 Pxc 0.7576606E+01 Qxc -0.5267946E+01 3,-1 28 3 +1 1.029128 0.593664 0.527749 Rho 0.1482068E-01 |GRAD(Rho)| 0.1319241E-16 GRAD(Rho)x -0.7801068E-17 GRAD(Rho)y -0.1936794E-17 GRAD(Rho)z 0.1046096E-16 Laplacian 0.6013928E-01 (-1/4)Del**2(Rho)) -0.1503482E-01 Diamond 0.3067919E-02 Metallicity 0.1024634E+01 Ellipticity -0.1507392E+01 Gb(Abramov) 0.1259074E-01 Vb(Abramov) -0.1014667E-01 Hb(Abramov) 0.2444076E-02 Ex_ueg -0.2688702E-02 Ec_ueg -0.5912985E-03 Delta_ex -0.3093537E-02 Delta_ec 0.7212070E-03 Delta_et -0.5731077E-02 Pxc 0.4547114E+01 Qxc -0.4289389E+01 3,+1 29 3 -1 -2.623292 -0.318696 -0.246339 Rho 0.1140896E+00 |GRAD(Rho)| 0.6505734E-12 GRAD(Rho)x 0.3676413E-12 GRAD(Rho)y -0.5132405E-12 GRAD(Rho)z -0.1570661E-12 Laplacian 0.4668830E+00 (-1/4)Del**2(Rho)) -0.1167208E+00 Diamond 0.6804551E+00 Metallicity 0.3961096E+01 Ellipticity 0.1177841E-01 Gb(Abramov) 0.1548709E+00 Vb(Abramov) -0.1930209E+00 Hb(Abramov) -0.3815010E-01 Ex_ueg -0.4086768E-01 Ec_ueg -0.6186185E-02 Delta_ex -0.4692743E-01 Delta_ec 0.1263404E-01 Delta_et -0.1609155E+00 Pxc 0.6606281E+01 Qxc -0.3714364E+01 3,-1 30 3 +1 -1.570382 0.319288 0.468467 Rho 0.1233376E-01 |GRAD(Rho)| 0.3184103E-16 GRAD(Rho)x 0.2988631E-16 GRAD(Rho)y 0.6998800E-17 GRAD(Rho)z 0.8466194E-17 Laplacian 0.5158918E-01 (-1/4)Del**2(Rho)) -0.1289730E-01 Diamond 0.1752867E-02 Metallicity 0.8794548E+00 Ellipticity -0.1254492E+01 Gb(Abramov) 0.1048863E-01 Vb(Abramov) -0.8079961E-02 Hb(Abramov) 0.2408667E-02 Ex_ueg -0.2104645E-02 Ec_ueg -0.4749982E-03 Delta_ex -0.2444619E-02 Delta_ec 0.4738502E-03 Delta_et -0.3725191E-02 Pxc 0.4430849E+01 Qxc -0.5159054E+01 3,+1 31 3 -1 -1.569138 -2.081531 -0.330473 Rho 0.1127379E+00 |GRAD(Rho)| 0.8518181E-13 GRAD(Rho)x -0.7176001E-13 GRAD(Rho)y 0.3907908E-13 GRAD(Rho)z 0.2406799E-13 Laplacian 0.4624798E+00 (-1/4)Del**2(Rho)) -0.1156200E+00 Diamond 0.6645694E+00 Metallicity 0.3920156E+01 Ellipticity 0.1479175E-01 Gb(Abramov) 0.1526213E+00 Vb(Abramov) -0.1896227E+00 Hb(Abramov) -0.3700139E-01 Ex_ueg -0.4022334E-01 Ec_ueg -0.6102925E-02 Delta_ex -0.4635577E-01 Delta_ec 0.1255260E-01 Delta_et -0.1595369E+00 Pxc 0.6590829E+01 Qxc -0.3692922E+01 3,-1 32 3 -1 -2.014707 -1.107789 -1.280269 Rho 0.2267125E+00 |GRAD(Rho)| 0.1448449E-14 GRAD(Rho)x -0.6261539E-15 GRAD(Rho)y -0.4220528E-15 GRAD(Rho)z 0.1236045E-14 Laplacian 0.8124949E+00 (-1/4)Del**2(Rho)) -0.2031237E+00 Diamond 0.2708948E+01 Metallicity 0.7149106E+01 Ellipticity 0.3399165E-01 Gb(Abramov) 0.3774413E+00 Vb(Abramov) -0.5517589E+00 Hb(Abramov) -0.1743176E+00 Ex_ueg -0.1020984E+00 Ec_ueg -0.1352543E-01 Delta_ex -0.9686889E-01 Delta_ec 0.1851418E-01 Delta_et -0.2569305E+00 Pxc 0.7548630E+01 Qxc -0.5232146E+01 3,-1 33 3 -1 -1.672657 2.807091 -0.379728 Rho 0.1538377E+00 |GRAD(Rho)| 0.2955582E-14 GRAD(Rho)x -0.2330953E-14 GRAD(Rho)y -0.6554002E-15 GRAD(Rho)z 0.1694865E-14 Laplacian 0.5830742E+00 (-1/4)Del**2(Rho)) -0.1457686E+00 Diamond 0.1230556E+01 Metallicity 0.5219879E+01 Ellipticity 0.6458743E-01 Gb(Abramov) 0.2239947E+00 Vb(Abramov) -0.3022209E+00 Hb(Abramov) -0.7822618E-01 Ex_ueg -0.6087915E-01 Ec_ueg -0.8689630E-02 Delta_ex -0.6312830E-01 Delta_ec 0.1491693E-01 Delta_et -0.1997784E+00 Pxc 0.7005954E+01 Qxc -0.4231989E+01 3,-1 34 3 +1 -0.948522 2.210964 -0.064960 Rho 0.3704416E-01 |GRAD(Rho)| 0.4353917E-16 GRAD(Rho)x -0.3260033E-16 GRAD(Rho)y 0.2748150E-16 GRAD(Rho)z -0.8811602E-17 Laplacian 0.1556690E+00 (-1/4)Del**2(Rho)) -0.3891725E-01 Diamond 0.3245771E-01 Metallicity 0.1822261E+01 Ellipticity -0.3712159E+01 Gb(Abramov) 0.3776440E-01 Vb(Abramov) -0.3661155E-01 Hb(Abramov) 0.1152850E-02 Ex_ueg -0.9120349E-02 Ec_ueg -0.1712359E-02 Delta_ex -0.1060361E-01 Delta_ec 0.2348662E-02 Delta_et -0.2271100E-01 Pxc 0.5326191E+01 Qxc -0.4514744E+01 3,+1 35 3 +1 -0.390615 -1.571826 0.452115 Rho 0.1108374E-01 |GRAD(Rho)| 0.2160611E-12 GRAD(Rho)x 0.1190209E-12 GRAD(Rho)y -0.1709468E-12 GRAD(Rho)z -0.5739001E-13 Laplacian 0.4602086E-01 (-1/4)Del**2(Rho)) -0.1150522E-01 Diamond 0.1467074E-02 Metallicity 0.8250286E+00 Ellipticity -0.1301513E+01 Gb(Abramov) 0.9252166E-02 Vb(Abramov) -0.6999116E-02 Hb(Abramov) 0.2253050E-02 Ex_ueg -0.1825157E-02 Ec_ueg -0.4174382E-03 Delta_ex -0.2155366E-02 Delta_ec 0.4902145E-03 Delta_et -0.3690467E-02 Pxc 0.4372280E+01 Qxc -0.4396782E+01 3,+1 36 3 -1 -0.728190 -0.467533 1.534777 Rho 0.1697438E+00 |GRAD(Rho)| 0.6057521E-14 GRAD(Rho)x 0.5054984E-14 GRAD(Rho)y 0.3316791E-14 GRAD(Rho)z 0.3736161E-15 Laplacian 0.4248124E+00 (-1/4)Del**2(Rho)) -0.1062031E+00 Diamond 0.1008272E+01 Metallicity 0.8441231E+01 Ellipticity 0.2849648E-01 Gb(Abramov) 0.2202162E+00 Vb(Abramov) -0.3342293E+00 Hb(Abramov) -0.1140131E+00 Ex_ueg -0.6941344E-01 Ec_ueg -0.9719160E-02 Delta_ex -0.4712126E-01 Delta_ec 0.1059051E-01 Delta_et -0.1436279E+00 Pxc 0.7141918E+01 Qxc -0.4449387E+01 3,-1 37 3 -1 -0.119996 -3.047025 -0.204001 Rho 0.1522420E+00 |GRAD(Rho)| 0.1195667E-14 GRAD(Rho)x 0.1035982E-14 GRAD(Rho)y -0.5915068E-15 GRAD(Rho)z 0.8050371E-16 Laplacian 0.6151692E+00 (-1/4)Del**2(Rho)) -0.1537923E+00 Diamond 0.1252029E+01 Metallicity 0.4862312E+01 Ellipticity 0.3673630E-01 Gb(Abramov) 0.2271592E+00 Vb(Abramov) -0.3005262E+00 Hb(Abramov) -0.7336693E-01 Ex_ueg -0.6003868E-01 Ec_ueg -0.8587190E-02 Delta_ex -0.6613872E-01 Delta_ec 0.1525386E-01 Delta_et -0.2027751E+00 Pxc 0.6991656E+01 Qxc -0.4335866E+01 3,-1 38 3 -1 -0.113346 2.936320 -0.660418 Rho 0.1188702E+00 |GRAD(Rho)| 0.5021430E-12 GRAD(Rho)x -0.4803301E-12 GRAD(Rho)y 0.1363945E-12 GRAD(Rho)z -0.5317091E-13 Laplacian 0.4470725E+00 (-1/4)Del**2(Rho)) -0.1117681E+00 Diamond 0.6891714E+00 Metallicity 0.4429519E+01 Ellipticity 0.5835130E-01 Gb(Abramov) 0.1570253E+00 Vb(Abramov) -0.2022824E+00 Hb(Abramov) -0.4525714E-01 Ex_ueg -0.4316670E-01 Ec_ueg -0.6481686E-02 Delta_ex -0.4543919E-01 Delta_ec 0.1209528E-01 Delta_et -0.1553664E+00 Pxc 0.6659795E+01 Qxc -0.3756770E+01 3,-1 39 3 -1 -0.196187 0.614104 1.052966 Rho 0.1560750E+00 |GRAD(Rho)| 0.3238176E-15 GRAD(Rho)x -0.9194034E-16 GRAD(Rho)y 0.2949030E-15 GRAD(Rho)z -0.9714451E-16 Laplacian 0.3737905E+00 (-1/4)Del**2(Rho)) -0.9344763E-01 Diamond 0.8137960E+00 Metallicity 0.8340791E+01 Ellipticity 0.2864252E-01 Gb(Abramov) 0.1922029E+00 Vb(Abramov) -0.2909583E+00 Hb(Abramov) -0.9875531E-01 Ex_ueg -0.6206255E-01 Ec_ueg -0.8833530E-02 Delta_ex -0.4071877E-01 Delta_ec 0.9716117E-02 Delta_et -0.1308351E+00 Pxc 0.7025792E+01 Qxc -0.4190848E+01 3,-1 40 3 -1 0.233087 1.940460 0.002145 Rho 0.8350510E-01 |GRAD(Rho)| 0.1899439E-15 GRAD(Rho)x -0.1275005E-15 GRAD(Rho)y -0.7658364E-16 GRAD(Rho)z 0.1181408E-15 Laplacian 0.3288240E+00 (-1/4)Del**2(Rho)) -0.8220599E-01 Diamond 0.3231612E+00 Metallicity 0.3343269E+01 Ellipticity 0.8549033E-01 Gb(Abramov) 0.1006101E+00 Vb(Abramov) -0.1190142E+00 Hb(Abramov) -0.1840413E-01 Ex_ueg -0.2695684E-01 Ec_ueg -0.4337205E-02 Delta_ex -0.3061807E-01 Delta_ec 0.9307622E-02 Delta_et -0.1111443E+00 Pxc 0.6215256E+01 Qxc -0.3289570E+01 3,-1 41 3 -1 0.247825 0.160904 2.310579 Rho 0.2068624E+00 |GRAD(Rho)| 0.1961772E-15 GRAD(Rho)x -0.1006140E-15 GRAD(Rho)y -0.1266348E-15 GRAD(Rho)z -0.1110223E-15 Laplacian 0.5823059E+00 (-1/4)Del**2(Rho)) -0.1455765E+00 Diamond 0.1672015E+01 Metallicity 0.8562444E+01 Ellipticity 0.2315784E-02 Gb(Abramov) 0.3047994E+00 Vb(Abramov) -0.4640223E+00 Hb(Abramov) -0.1592229E+00 Ex_ueg -0.9035670E-01 Ec_ueg -0.1217856E-01 Delta_ex -0.6737217E-01 Delta_ec 0.1284022E-01 Delta_et -0.1743364E+00 Pxc 0.7419325E+01 Qxc -0.5246965E+01 3,-1 42 3 -1 0.511262 -0.506733 1.105942 Rho 0.1596663E+00 |GRAD(Rho)| 0.3101276E-15 GRAD(Rho)x -0.1058181E-15 GRAD(Rho)y 0.1804112E-15 GRAD(Rho)z 0.2289835E-15 Laplacian 0.3874626E+00 (-1/4)Del**2(Rho)) -0.9686566E-01 Diamond 0.8682213E+00 Metallicity 0.8357419E+01 Ellipticity 0.2330315E-01 Gb(Abramov) 0.1995016E+00 Vb(Abramov) -0.3021375E+00 Hb(Abramov) -0.1026359E+00 Ex_ueg -0.6397389E-01 Ec_ueg -0.9065141E-02 Delta_ex -0.4245666E-01 Delta_ec 0.1003597E-01 Delta_et -0.1356214E+00 Pxc 0.7057131E+01 Qxc -0.4230450E+01 3,-1 43 3 -1 0.934374 -2.144638 0.259809 Rho 0.4137846E-01 |GRAD(Rho)| 0.1605218E-15 GRAD(Rho)x 0.2021574E-16 GRAD(Rho)y 0.1542851E-15 GRAD(Rho)z 0.3942907E-16 Laplacian 0.1720716E+00 (-1/4)Del**2(Rho)) -0.4301791E-01 Diamond 0.6833140E-01 Metallicity 0.1982415E+01 Ellipticity 0.6981802E-01 Gb(Abramov) 0.4289183E-01 Vb(Abramov) -0.4276575E-01 Hb(Abramov) 0.1260808E-03 Ex_ueg -0.1057022E-01 Ec_ueg -0.1944165E-02 Delta_ex -0.1355849E-01 Delta_ec 0.5222411E-02 Delta_et -0.5238915E-01 Pxc 0.5436897E+01 Qxc -0.2596212E+01 3,-1 44 3 -1 0.851296 -4.135212 -0.590826 Rho 0.2241373E+00 |GRAD(Rho)| 0.7597410E-14 GRAD(Rho)x 0.4981519E-14 GRAD(Rho)y -0.5333570E-14 GRAD(Rho)z -0.2111430E-14 Laplacian 0.8234013E+00 (-1/4)Del**2(Rho)) -0.2058503E+00 Diamond 0.2674545E+01 Metallicity 0.6921365E+01 Ellipticity 0.1623317E-01 Gb(Abramov) 0.3746944E+00 Vb(Abramov) -0.5435385E+00 Hb(Abramov) -0.1688441E+00 Ex_ueg -0.1005550E+00 Ec_ueg -0.1334947E-01 Delta_ex -0.9768534E-01 Delta_ec 0.1847745E-01 Delta_et -0.2548738E+00 Pxc 0.7532515E+01 Qxc -0.5286734E+01 3,-1 45 3 -1 1.009996 -3.580588 0.768682 Rho 0.2261660E+00 |GRAD(Rho)| 0.5974904E-14 GRAD(Rho)x -0.3134008E-14 GRAD(Rho)y 0.2116227E-14 GRAD(Rho)z -0.4625911E-14 Laplacian 0.7945958E+00 (-1/4)Del**2(Rho)) -0.1986489E+00 Diamond 0.2651340E+01 Metallicity 0.7280802E+01 Ellipticity 0.2752485E-02 Gb(Abramov) 0.3734866E+00 Vb(Abramov) -0.5483242E+00 Hb(Abramov) -0.1748376E+00 Ex_ueg -0.1017704E+00 Ec_ueg -0.1348805E-01 Delta_ex -0.9473190E-01 Delta_ec 0.1821914E-01 Delta_et -0.2532071E+00 Pxc 0.7545226E+01 Qxc -0.5199581E+01 3,-1 46 3 -1 1.114687 2.726464 -1.448551 Rho 0.2279291E+00 |GRAD(Rho)| 0.2245127E-15 GRAD(Rho)x 0.1226775E-15 GRAD(Rho)y -0.3455894E-17 GRAD(Rho)z -0.1880007E-15 Laplacian 0.8242517E+00 (-1/4)Del**2(Rho)) -0.2060629E+00 Diamond 0.2759945E+01 Metallicity 0.7110273E+01 Ellipticity 0.3451257E-01 Gb(Abramov) 0.3815692E+00 Vb(Abramov) -0.5570755E+00 Hb(Abramov) -0.1755063E+00 Ex_ueg -0.1028296E+00 Ec_ueg -0.1360868E-01 Delta_ex -0.9837292E-01 Delta_ec 0.1869267E-01 Delta_et -0.2592358E+00 Pxc 0.7556177E+01 Qxc -0.5262647E+01 3,-1 47 3 -1 1.239539 3.380078 -0.093462 Rho 0.2297698E+00 |GRAD(Rho)| 0.1910458E-14 GRAD(Rho)x -0.1652676E-14 GRAD(Rho)y -0.6925341E-15 GRAD(Rho)z -0.6625017E-15 Laplacian 0.8079218E+00 (-1/4)Del**2(Rho)) -0.2019804E+00 Diamond 0.2743418E+01 Metallicity 0.7351887E+01 Ellipticity 0.2410835E-01 Gb(Abramov) 0.3821432E+00 Vb(Abramov) -0.5623060E+00 Hb(Abramov) -0.1801628E+00 Ex_ueg -0.1039383E+00 Ec_ueg -0.1373480E-01 Delta_ex -0.9669211E-01 Delta_ec 0.1839920E-01 Delta_et -0.2557638E+00 Pxc 0.7567518E+01 Qxc -0.5255234E+01 3,-1 48 3 -1 1.599438 -2.832026 -0.535271 Rho 0.1416714E+00 |GRAD(Rho)| 0.1023727E-15 GRAD(Rho)x -0.6066111E-16 GRAD(Rho)y 0.7583994E-16 GRAD(Rho)z -0.3238376E-16 Laplacian 0.5361611E+00 (-1/4)Del**2(Rho)) -0.1340403E+00 Diamond 0.1015599E+01 Metallicity 0.4948285E+01 Ellipticity 0.5948557E-01 Gb(Abramov) 0.1999051E+00 Vb(Abramov) -0.2657699E+00 Hb(Abramov) -0.6586481E-01 Ex_ueg -0.5454578E-01 Ec_ueg -0.7912512E-02 Delta_ex -0.5679086E-01 Delta_ec 0.1381801E-01 Delta_et -0.1824842E+00 Pxc 0.6893611E+01 Qxc -0.4109917E+01 3,-1 49 3 +1 1.388606 -2.014213 -0.055987 Rho 0.3276632E-01 |GRAD(Rho)| 0.6015248E-13 GRAD(Rho)x 0.3954389E-13 GRAD(Rho)y 0.4193867E-13 GRAD(Rho)z -0.1719738E-13 Laplacian 0.1364326E+00 (-1/4)Del**2(Rho)) -0.3410815E-01 Diamond 0.2056451E-01 Metallicity 0.1694628E+01 Ellipticity -0.2055342E+01 Gb(Abramov) 0.3237221E-01 Vb(Abramov) -0.3063626E-01 Hb(Abramov) 0.1735944E-02 Ex_ueg -0.7743821E-02 Ec_ueg -0.1487160E-02 Delta_ex -0.8722392E-02 Delta_ec 0.1593169E-02 Delta_et -0.1500830E-01 Pxc 0.5207119E+01 Qxc -0.5474871E+01 3,+1 50 3 -1 1.548818 1.905793 -0.296254 Rho 0.1296865E+00 |GRAD(Rho)| 0.2404469E-15 GRAD(Rho)x 0.2323174E-15 GRAD(Rho)y -0.6007835E-16 GRAD(Rho)z -0.1529403E-16 Laplacian 0.5282405E+00 (-1/4)Del**2(Rho)) -0.1320601E+00 Diamond 0.8940957E+00 Metallicity 0.4334501E+01 Ellipticity 0.1225850E-01 Gb(Abramov) 0.1834426E+00 Vb(Abramov) -0.2348250E+00 Hb(Abramov) -0.5138243E-01 Ex_ueg -0.4848170E-01 Ec_ueg -0.7156132E-02 Delta_ex -0.5469703E-01 Delta_ec 0.1378451E-01 Delta_et -0.1793190E+00 Pxc 0.6774848E+01 Qxc -0.3968007E+01 3,-1 51 3 -1 1.848369 -0.756447 0.041916 Rho 0.9293325E-01 |GRAD(Rho)| 0.2804465E-15 GRAD(Rho)x -0.1297722E-15 GRAD(Rho)y -0.7830989E-16 GRAD(Rho)z 0.2359597E-15 Laplacian 0.3742710E+00 (-1/4)Del**2(Rho)) -0.9356774E-01 Diamond 0.4207603E+00 Metallicity 0.3510580E+01 Ellipticity 0.1008751E+00 Gb(Abramov) 0.1171247E+00 Vb(Abramov) -0.1406816E+00 Hb(Abramov) -0.2355693E-01 Ex_ueg -0.3108946E-01 Ec_ueg -0.4899000E-02 Delta_ex -0.3575932E-01 Delta_ec 0.1042572E-01 Delta_et -0.1274037E+00 Pxc 0.6346084E+01 Qxc -0.3429913E+01 3,-1 52 3 -1 2.478457 -1.511506 -0.756394 Rho 0.1302754E+00 |GRAD(Rho)| 0.3961295E-16 GRAD(Rho)x 0.2524158E-17 GRAD(Rho)y 0.1333569E-16 GRAD(Rho)z -0.3721524E-16 Laplacian 0.5000482E+00 (-1/4)Del**2(Rho)) -0.1250121E+00 Diamond 0.8672247E+00 Metallicity 0.4613584E+01 Ellipticity 0.5312737E-01 Gb(Abramov) 0.1794670E+00 Vb(Abramov) -0.2339219E+00 Hb(Abramov) -0.5445492E-01 Ex_ueg -0.4877547E-01 Ec_ueg -0.7193080E-02 Delta_ex -0.5202958E-01 Delta_ec 0.1338294E-01 Delta_et -0.1748780E+00 Pxc 0.6780888E+01 Qxc -0.3887753E+01 3,-1 53 3 -1 2.872308 -0.312304 -1.506706 Rho 0.2373581E+00 |GRAD(Rho)| 0.1022021E-12 GRAD(Rho)x -0.1503425E-13 GRAD(Rho)y -0.2304328E-13 GRAD(Rho)z 0.9842886E-13 Laplacian 0.8750095E+00 (-1/4)Del**2(Rho)) -0.2187524E+00 Diamond 0.3055666E+01 Metallicity 0.7165951E+01 Ellipticity 0.2961846E-01 Gb(Abramov) 0.4070964E+00 Vb(Abramov) -0.5954405E+00 Hb(Abramov) -0.1883440E+00 Ex_ueg -0.1085402E+00 Ec_ueg -0.1425668E-01 Delta_ex -0.1054245E+00 Delta_ec 0.1941199E-01 Delta_et -0.2688665E+00 Pxc 0.7613286E+01 Qxc -0.5430898E+01 3,-1 54 3 -1 2.407691 0.433043 -0.312837 Rho 0.1429518E+00 |GRAD(Rho)| 0.1043327E-13 GRAD(Rho)x -0.7939274E-15 GRAD(Rho)y 0.1023961E-13 GRAD(Rho)z 0.1836598E-14 Laplacian 0.5837782E+00 (-1/4)Del**2(Rho)) -0.1459445E+00 Diamond 0.1123515E+01 Metallicity 0.4613330E+01 Ellipticity 0.6039821E-02 Gb(Abramov) 0.2095114E+00 Vb(Abramov) -0.2730783E+00 Hb(Abramov) -0.6356687E-01 Ex_ueg -0.5520407E-01 Ec_ueg -0.7993863E-02 Delta_ex -0.6203101E-01 Delta_ec 0.1512029E-01 Delta_et -0.2001814E+00 Pxc 0.6905806E+01 Qxc -0.4102500E+01 3,-1 55 3 -1 -1.402533 1.792365 0.303137 Rho 0.5415824E-01 |GRAD(Rho)| 0.1338639E-14 GRAD(Rho)x -0.1155884E-14 GRAD(Rho)y 0.6536020E-15 GRAD(Rho)z -0.1693839E-15 Laplacian 0.2212100E+00 (-1/4)Del**2(Rho)) -0.5530249E-01 Diamond 0.1240568E+00 Metallicity 0.2414994E+01 Ellipticity 0.1733504E-01 Gb(Abramov) 0.5912753E-01 Vb(Abramov) -0.6295256E-01 Hb(Abramov) -0.3825034E-02 Ex_ueg -0.1513344E-01 Ec_ueg -0.2645983E-02 Delta_ex -0.1854278E-01 Delta_ec 0.6521827E-02 Delta_et -0.7018820E-01 Pxc 0.5719403E+01 Qxc -0.2843188E+01 3,-1 56 3 -1 3.563333 -0.571416 -0.167485 Rho 0.2405176E+00 |GRAD(Rho)| 0.2917601E-15 GRAD(Rho)x -0.2578233E-15 GRAD(Rho)y -0.6938894E-17 GRAD(Rho)z -0.1363926E-15 Laplacian 0.8560156E+00 (-1/4)Del**2(Rho)) -0.2140039E+00 Diamond 0.3049520E+01 Metallicity 0.7488178E+01 Ellipticity 0.1913875E-01 Gb(Abramov) 0.4097525E+00 Vb(Abramov) -0.6055011E+00 Hb(Abramov) -0.1957486E+00 Ex_ueg -0.1104708E+00 Ec_ueg -0.1447490E-01 Delta_ex -0.1035575E+00 Delta_ec 0.1903237E-01 Delta_et -0.2642456E+00 Pxc 0.7631887E+01 Qxc -0.5441126E+01 3,-1 57 3 -1 -2.527039 2.600012 0.985299 Rho 0.2376050E+00 |GRAD(Rho)| 0.7433823E-15 GRAD(Rho)x -0.6188084E-16 GRAD(Rho)y -0.2249720E-15 GRAD(Rho)z -0.7058156E-15 Laplacian 0.8466804E+00 (-1/4)Del**2(Rho)) -0.2116701E+00 Diamond 0.2976680E+01 Metallicity 0.7418561E+01 Ellipticity 0.2135243E-02 Gb(Abramov) 0.4028280E+00 Vb(Abramov) -0.5939859E+00 Hb(Abramov) -0.1911579E+00 Ex_ueg -0.1086907E+00 Ec_ueg -0.1427371E-01 Delta_ex -0.1021266E+00 Delta_ec 0.1893419E-01 Delta_et -0.2629403E+00 Pxc 0.7614749E+01 Qxc -0.5393768E+01 3,-1 58 3 -1 -3.172868 2.791495 -0.354072 Rho 0.2344684E+00 |GRAD(Rho)| 0.5550539E-15 GRAD(Rho)x 0.3127923E-15 GRAD(Rho)y -0.3681951E-15 GRAD(Rho)z 0.2732732E-15 Laplacian 0.8795854E+00 (-1/4)Del**2(Rho)) -0.2198964E+00 Diamond 0.3001974E+01 Metallicity 0.6984614E+01 Ellipticity 0.1839499E-01 Gb(Abramov) 0.4025794E+00 Vb(Abramov) -0.5852625E+00 Hb(Abramov) -0.1826831E+00 Ex_ueg -0.1067819E+00 Ec_ueg -0.1405757E-01 Delta_ex -0.1055023E+00 Delta_ec 0.1934150E-01 Delta_et -0.2667241E+00 Pxc 0.7596041E+01 Qxc -0.5454712E+01 3,-1 59 3 -1 -2.726018 1.380169 -0.033027 Rho 0.1612841E+00 |GRAD(Rho)| 0.4810324E-15 GRAD(Rho)x 0.1967556E-15 GRAD(Rho)y 0.4370961E-15 GRAD(Rho)z 0.4032893E-16 Laplacian 0.6507385E+00 (-1/4)Del**2(Rho)) -0.1626846E+00 Diamond 0.1435823E+01 Metallicity 0.5060492E+01 Ellipticity 0.4231533E-01 Gb(Abramov) 0.2456671E+00 Vb(Abramov) -0.3286496E+00 Hb(Abramov) -0.8298249E-01 Ex_ueg -0.6483964E-01 Ec_ueg -0.9169731E-02 Delta_ex -0.7111995E-01 Delta_ec 0.1616545E-01 Delta_et -0.2171549E+00 Pxc 0.7071051E+01 Qxc -0.4399503E+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 57 45 37 44 43 48 50 54 47 38 46 40 26 36 31 29 27 32 58 33 59 55 56 51 52 53 42 41 39 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 1.748278 1.741000 1.882551 1.742450 2.422994 1.922772 1.947514 1.933121 1.734552 1.996197 1.737329 2.135807 2.085671 1.738565 2.001789 1.998019 1.732274 1.740347 1.751653 1.915338 1.885767 2.330658 1.743413 2.110303 1.980456 1.748299 1.763521 1.648815 1.773607 1.748335 1.741057 1.883033 1.742488 2.424357 1.923327 1.948228 1.933739 1.734604 1.997405 1.737370 2.137272 2.087431 1.738711 2.002601 1.998887 1.732352 1.740403 1.751670 1.915820 1.886243 2.331918 1.743462 2.111875 1.981389 1.748314 1.763739 1.648824 1.773761 24 24 24 23 27 25 25 26 24 24 22 25 25 24 25 25 22 22 25 25 25 27 24 25 24 22 23 21 24 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 O Mo O Mo O O O Mo O W O W O O As O O O O O O O O O O -0.8160 2.2324 -0.9744 2.1997 -0.7489 -0.9115 -0.7248 2.1646 -0.8107 2.3856 -0.7991 2.3646 -0.9468 -0.7381 1.9178 -0.9635 -0.9691 -1.0357 -0.7120 -0.7071 -0.9728 -0.7120 -0.8870 -0.7899 -1.0454 1.9636 1.9692 1.9337 2.0072 1.9750 1.9439 1.9775 2.0158 1.9603 2.1023 1.9654 2.1159 1.9361 1.9724 0.9040 1.9404 1.9326 1.9237 1.9794 1.9767 1.9412 1.9770 1.9692 1.9642 1.9211 4.8177 6.1228 5.0113 6.1225 4.7420 4.9353 4.7140 6.1407 4.8164 6.1114 4.7981 6.1236 4.9847 4.7342 1.6169 4.9917 5.0076 5.0792 4.6991 4.6979 5.0008 4.7024 4.8842 4.7909 5.0922 0.0346 3.6757 0.0295 3.6706 0.0319 0.0323 0.0332 3.6789 0.0340 3.3738 0.0356 3.3692 0.0260 0.0315 10.5613 0.0313 0.0288 0.0327 0.0336 0.0325 0.0308 0.0327 0.0336 0.0348 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0270 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 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 O Mo O Mo O O O Mo O W O W O O As O O O O O O O O O O -0.861181 3.101949 -1.112688 3.105294 -1.026480 -1.103411 -1.002316 3.114543 -0.858743 2.423123 -0.836422 2.429641 -1.229353 -1.020267 2.269878 -1.067797 -1.083564 -1.130480 -0.984477 -1.000440 -1.095867 -0.998167 -1.008536 -0.842029 -1.182209 -0.747861 2.319783 -0.869576 2.317052 -0.796104 -0.929776 -0.769757 2.348546 -0.744578 1.929995 -0.710954 1.930034 -0.973057 -0.799617 1.753532 -0.871517 -0.852386 -0.869326 -0.736313 -0.778477 -0.889374 -0.769007 -0.864403 -0.726297 -0.900564 -0.765965 2.430870 -0.980583 2.493391 -0.812717 -0.962502 -0.799524 2.439590 -0.738705 2.027425 -0.727037 2.041260 -1.060671 -0.798371 1.807985 -0.929557 -0.938175 -0.943712 -0.703270 -0.824594 -0.935337 -0.786083 -0.841103 -0.725500 -0.967113 -0.68359418 -1.39301882 -0.45672335 1.61752857 -13.29036562 24.38007550 5.92160933 -29.02340972 -1.77646374 42.31377534 -160.8200 202.9340 -65.9885 -174.9129 -12.6210 -211.4083 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:06 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -6.69325629 -7.10667483 -7.50804043 -7.62772178 -7.69513651 -7.71794073 -7.72762260 -7.73611108 -7.74479660 -7.74715827 -7.75131565 -7.75257518 -7.75399848 -7.75455258 -7.75494911 -7.75517940 -7.75540430 -7.75556738 -7.75579897 -7.75604172 -7.75642181 -7.75684955 -7.75733486 -7.75778680 -7.75806130 -7.75836537 -7.75886386 -7.75918954 -7.75942938 -7.75970013 -7.75992549 -7.76003764 -7.76031475 -7.76070564 -7.76088340 -7.76117967 -7.76130450 -7.75974581 -7.76115563 -7.76160954 -7.76217381 -7.76267378 -7.76313630 -7.76320640 -7.76370333 -7.76418159 -7.76487320 -7.76509963 -7.76538168 -7.76550311 -7.76563914 -7.76577934 -7.76597907 -7.76615698 -7.76624871 -7.76641333 -7.76658035 -7.76682563 -7.76697883 -7.76710795 -7.76727938 -7.76736837 -7.76758710 -7.76787793 -7.76802666 -7.76809694 -7.76821612 -7.76822876 -7.76747714 -7.76796305 -7.76809084 -7.76816281 -7.76816684 -7.76819622 -7.76810804 -7.76829244 -7.76832079 -7.76843080 -7.76853449 -7.76851392 -7.76853211 -7.76860387 -7.76859191 -7.76853602 -7.76858982 -7.76875799 -7.76881106 -7.76886596 -7.76889063 -7.76889094 -7.76881547 -7.76881754 -7.76883274 -7.76882248 -7.76883277 -7.76882543 -7.76887365 -7.76888955 -7.76881203 -7.76882819 -7.76869427 -7.76887623 -7.76896230 -7.76899823 -7.76901335 -7.76909596 -7.76910296 -7.76910454 -7.76910611 -7.76910868 -7.76911150 GEOMETRY CONVERGED