ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 17:35:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.01 0.37 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 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 17:35:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.53 0.04 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 0 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 17:35:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.74 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 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 0 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Apr24-2024 17:35:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 17:35:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.26 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 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 0 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Apr24-2024 17:35:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 17:35:02 Nodes: 1 Procs: 1 Apr24-2024 17:35:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 17:35:04 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 0 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Apr24-2024 17:35:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 17:35:02 Nodes: 1 Procs: 1 Apr24-2024 17:35:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 17:35:04 Nodes: 1 Procs: 1 Apr24-2024 17:35:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 17:35:06 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1075.4741000000001 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|GRAD(Rho)| 0.1239385E-15 GRAD(Rho)x 0.9597222E-16 GRAD(Rho)y -0.7837426E-16 GRAD(Rho)z -0.2747775E-17 Laplacian 0.4928840E+00 (-1/4)Del**2(Rho)) -0.1232210E+00 Diamond 0.8467142E+00 Metallicity 0.4592877E+01 Ellipticity 0.5831541E-01 Gb(Abramov) 0.1764705E+00 Vb(Abramov) -0.2297200E+00 Hb(Abramov) -0.5324948E-01 Ex_ueg -0.4804241E-01 Ec_ueg -0.7100819E-02 Delta_ex -0.5118731E-01 Delta_ec 0.1330298E-01 Delta_et -0.1736417E+00 Pxc 0.6765757E+01 Qxc -0.3847807E+01 3,-1 29 3 -1 -3.092208 1.232323 -0.192549 Rho 0.1460934E+00 |GRAD(Rho)| 0.2378360E-13 GRAD(Rho)x 0.7587382E-14 GRAD(Rho)y -0.2230823E-13 GRAD(Rho)z 0.3230191E-14 Laplacian 0.5465666E+00 (-1/4)Del**2(Rho)) -0.1366417E+00 Diamond 0.1077989E+01 Metallicity 0.5109219E+01 Ellipticity 0.6366699E-01 Gb(Abramov) 0.2074498E+00 Vb(Abramov) -0.2782580E+00 Hb(Abramov) -0.7080815E-01 Ex_ueg -0.5682760E-01 Ec_ueg -0.8193908E-02 Delta_ex -0.5836810E-01 Delta_ec 0.1404930E-01 Delta_et -0.1865290E+00 Pxc 0.6935347E+01 Qxc -0.4154520E+01 3,-1 30 3 -1 -1.958868 1.135330 0.348166 Rho 0.4304500E-01 |GRAD(Rho)| 0.4504994E-16 GRAD(Rho)x -0.3588836E-16 GRAD(Rho)y 0.2710696E-16 GRAD(Rho)z -0.2595150E-17 Laplacian 0.1765420E+00 (-1/4)Del**2(Rho)) -0.4413551E-01 Diamond 0.7392447E-01 Metallicity 0.2063651E+01 Ellipticity 0.6061456E-01 Gb(Abramov) 0.4460372E-01 Vb(Abramov) -0.4507193E-01 Hb(Abramov) -0.4682114E-03 Ex_ueg -0.1114163E-01 Ec_ueg -0.2034197E-02 Delta_ex -0.1404499E-01 Delta_ec 0.5352196E-02 Delta_et -0.5426332E-01 Pxc 0.5477164E+01 Qxc -0.2624154E+01 3,-1 31 3 +1 -0.594936 1.523784 0.194644 Rho 0.1235911E-01 |GRAD(Rho)| 0.1285745E-16 GRAD(Rho)x -0.1209060E-16 GRAD(Rho)y 0.6592402E-18 GRAD(Rho)z -0.4323990E-17 Laplacian 0.4914339E-01 (-1/4)Del**2(Rho)) -0.1228585E-01 Diamond 0.1787299E-02 Metallicity 0.9263889E+00 Ellipticity -0.1353750E+01 Gb(Abramov) 0.1008748E-01 Vb(Abramov) -0.7889107E-02 Hb(Abramov) 0.2198370E-02 Ex_ueg -0.2110415E-02 Ec_ueg -0.4761720E-03 Delta_ex -0.2361381E-02 Delta_ec 0.5073367E-03 Delta_et -0.3930392E-02 Pxc 0.4432044E+01 Qxc -0.4654465E+01 3,+1 32 3 -1 -0.187130 2.633250 -0.549573 Rho 0.1314232E+00 |GRAD(Rho)| 0.1399691E-15 GRAD(Rho)x 0.9986857E-16 GRAD(Rho)y 0.9794750E-16 GRAD(Rho)z 0.4889074E-17 Laplacian 0.5310036E+00 (-1/4)Del**2(Rho)) -0.1327509E+00 Diamond 0.9171582E+00 Metallicity 0.4408620E+01 Ellipticity 0.8883853E-02 Gb(Abramov) 0.1860420E+00 Vb(Abramov) -0.2393330E+00 Hb(Abramov) -0.5329106E-01 Ex_ueg -0.4934933E-01 Ec_ueg -0.7265162E-02 Delta_ex -0.5520653E-01 Delta_ec 0.1389527E-01 Delta_et -0.1813034E+00 Pxc 0.6792598E+01 Qxc -0.3973044E+01 3,-1 33 3 -1 1.019815 -1.755176 0.043881 Rho 0.8844646E-01 |GRAD(Rho)| 0.1387264E-15 GRAD(Rho)x 0.4145125E-16 GRAD(Rho)y 0.1093011E-15 GRAD(Rho)z 0.7469984E-16 Laplacian 0.3518719E+00 (-1/4)Del**2(Rho)) -0.8796799E-01 Diamond 0.3712056E+00 Metallicity 0.3438449E+01 Ellipticity 0.9615465E-01 Gb(Abramov) 0.1090576E+00 Vb(Abramov) -0.1301471E+00 Hb(Abramov) -0.2108958E-01 Ex_ueg -0.2910442E-01 Ec_ueg -0.4630667E-02 Delta_ex -0.3320910E-01 Delta_ec 0.9856269E-02 Delta_et -0.1191624E+00 Pxc 0.6285147E+01 Qxc -0.3369338E+01 3,-1 34 3 +1 -0.331994 -1.068743 0.477089 Rho 0.1484405E-01 |GRAD(Rho)| 0.2400365E-15 GRAD(Rho)x -0.5854141E-16 GRAD(Rho)y -0.2187622E-15 GRAD(Rho)z -0.7958336E-16 Laplacian 0.6300774E-01 (-1/4)Del**2(Rho)) -0.1575193E-01 Diamond 0.3114230E-02 Metallicity 0.9805580E+00 Ellipticity -0.1426928E+01 Gb(Abramov) 0.1307557E-01 Vb(Abramov) -0.1039921E-01 Hb(Abramov) 0.2676364E-02 Ex_ueg -0.2694356E-02 Ec_ueg -0.5924021E-03 Delta_ex -0.3219187E-02 Delta_ec 0.7140302E-03 Delta_et -0.5706267E-02 Pxc 0.4548187E+01 Qxc -0.4508474E+01 3,+1 35 3 -1 1.717867 1.741069 -0.697926 Rho 0.7450282E-01 |GRAD(Rho)| 0.1219778E-14 GRAD(Rho)x -0.1110504E-14 GRAD(Rho)y 0.5046182E-15 GRAD(Rho)z -0.6383452E-18 Laplacian 0.3039008E+00 (-1/4)Del**2(Rho)) -0.7597520E-01 Diamond 0.2644199E+00 Metallicity 0.2991134E+01 Ellipticity 0.2141242E-01 Gb(Abramov) 0.8852546E-01 Vb(Abramov) -0.1010757E+00 Hb(Abramov) -0.1255026E-01 Ex_ueg -0.2315343E-01 Ec_ueg -0.3808476E-02 Delta_ex -0.2768387E-01 Delta_ec 0.9003426E-02 Delta_et -0.1049648E+00 Pxc 0.6079447E+01 Qxc -0.3074814E+01 3,-1 36 3 -1 1.223991 3.179612 -0.864824 Rho 0.2316426E+00 |GRAD(Rho)| 0.8315262E-14 GRAD(Rho)x 0.5767685E-14 GRAD(Rho)y 0.5818317E-14 GRAD(Rho)z -0.1422880E-14 Laplacian 0.8078906E+00 (-1/4)Del**2(Rho)) -0.2019726E+00 Diamond 0.2769696E+01 Metallicity 0.7452320E+01 Ellipticity 0.2930941E-01 Gb(Abramov) 0.3855092E+00 Vb(Abramov) -0.5690458E+00 Hb(Abramov) -0.1835366E+00 Ex_ueg -0.1050694E+00 Ec_ueg -0.1386331E-01 Delta_ex -0.9688907E-01 Delta_ec 0.1835008E-01 Delta_et -0.2551659E+00 Pxc 0.7578959E+01 Qxc -0.5280035E+01 3,-1 37 3 -1 -2.640009 -1.542481 -1.147293 Rho 0.2394020E+00 |GRAD(Rho)| 0.3684617E-14 GRAD(Rho)x 0.5062004E-15 GRAD(Rho)y 0.9777064E-15 GRAD(Rho)z 0.3516284E-14 Laplacian 0.8743886E+00 (-1/4)Del**2(Rho)) -0.2185971E+00 Diamond 0.3090225E+01 Metallicity 0.7274251E+01 Ellipticity 0.3219565E-01 Gb(Abramov) 0.4107532E+00 Vb(Abramov) -0.6029092E+00 Hb(Abramov) -0.1921560E+00 Ex_ueg -0.1097881E+00 Ec_ueg -0.1439778E-01 Delta_ex -0.1056127E+00 Delta_ec 0.1939735E-01 Delta_et -0.2689593E+00 Pxc 0.7625349E+01 Qxc -0.5444697E+01 3,-1 38 3 +1 1.552891 0.616774 0.238176 Rho 0.1333494E-01 |GRAD(Rho)| 0.1140259E-13 GRAD(Rho)x -0.7377776E-14 GRAD(Rho)y 0.3346011E-14 GRAD(Rho)z 0.8024438E-14 Laplacian 0.5963654E-01 (-1/4)Del**2(Rho)) -0.1490913E-01 Diamond 0.2360926E-02 Metallicity 0.8664682E+00 Ellipticity -0.1263989E+01 Gb(Abramov) 0.1209247E-01 Vb(Abramov) -0.9275808E-02 Hb(Abramov) 0.2816663E-02 Ex_ueg -0.2335464E-02 Ec_ueg -0.5215400E-03 Delta_ex -0.2913779E-02 Delta_ec 0.5943443E-03 Delta_et -0.4702318E-02 Pxc 0.4478015E+01 Qxc -0.4902509E+01 3,+1 39 3 +1 -2.315615 0.716989 0.104392 Rho 0.3281808E-01 |GRAD(Rho)| 0.8028999E-16 GRAD(Rho)x -0.5442658E-16 GRAD(Rho)y 0.5404102E-16 GRAD(Rho)z -0.2374445E-16 Laplacian 0.1377114E+00 (-1/4)Del**2(Rho)) -0.3442786E-01 Diamond 0.2103630E-01 Metallicity 0.1683314E+01 Ellipticity -0.2076000E+01 Gb(Abramov) 0.3261072E-01 Vb(Abramov) -0.3079359E-01 Hb(Abramov) 0.1817138E-02 Ex_ueg -0.7760136E-02 Ec_ueg -0.1489862E-02 Delta_ex -0.8825737E-02 Delta_ec 0.1639590E-02 Delta_et -0.1544978E-01 Pxc 0.5208626E+01 Qxc -0.5382893E+01 3,+1 40 3 -1 -1.829886 2.509894 -0.146245 Rho 0.1386802E+00 |GRAD(Rho)| 0.1303903E-15 GRAD(Rho)x -0.1275564E-15 GRAD(Rho)y -0.2696275E-16 GRAD(Rho)z -0.1998998E-17 Laplacian 0.5590113E+00 (-1/4)Del**2(Rho)) -0.1397528E+00 Diamond 0.1021882E+01 Metallicity 0.4580188E+01 Ellipticity 0.3436254E-01 Gb(Abramov) 0.1998509E+00 Vb(Abramov) -0.2599490E+00 Hb(Abramov) -0.6009809E-01 Ex_ueg -0.5301568E-01 Ec_ueg -0.7722869E-02 Delta_ex -0.5879148E-01 Delta_ec 0.1428054E-01 Delta_et -0.1875733E+00 Pxc 0.6864764E+01 Qxc -0.4116896E+01 3,-1 41 3 +1 1.891248 -1.520651 -0.208181 Rho 0.4026632E-01 |GRAD(Rho)| 0.1030069E-15 GRAD(Rho)x 0.8371827E-16 GRAD(Rho)y -0.1206468E-16 GRAD(Rho)z -0.5878875E-16 Laplacian 0.1785663E+00 (-1/4)Del**2(Rho)) -0.4464157E-01 Diamond 0.4497437E-01 Metallicity 0.1825508E+01 Ellipticity -0.6384579E+01 Gb(Abramov) 0.4334330E-01 Vb(Abramov) -0.4204503E-01 Hb(Abramov) 0.1298270E-02 Ex_ueg -0.1019313E-01 Ec_ueg -0.1884356E-02 Delta_ex -0.1263217E-01 Delta_ec 0.3021521E-02 Delta_et -0.2980726E-01 Pxc 0.5409346E+01 Qxc -0.4180730E+01 3,+1 42 3 -1 2.200617 -0.641191 0.139476 Rho 0.7105333E-01 |GRAD(Rho)| 0.8167854E-14 GRAD(Rho)x -0.7563056E-14 GRAD(Rho)y -0.1471626E-14 GRAD(Rho)z 0.2710784E-14 Laplacian 0.2816140E+00 (-1/4)Del**2(Rho)) -0.7040349E-01 Diamond 0.2244517E+00 Metallicity 0.2982632E+01 Ellipticity 0.1889476E-01 Gb(Abramov) 0.8193361E-01 Vb(Abramov) -0.9346373E-01 Hb(Abramov) -0.1153012E-01 Ex_ueg -0.2173523E-01 Ec_ueg -0.3608036E-02 Delta_ex -0.2519852E-01 Delta_ec 0.8091946E-02 Delta_et -0.9309065E-01 Pxc 0.6024117E+01 Qxc -0.3114025E+01 3,-1 43 3 -1 -3.317089 2.713965 -0.215727 Rho 0.2267599E+00 |GRAD(Rho)| 0.1808587E-15 GRAD(Rho)x 0.1118355E-15 GRAD(Rho)y 0.1365553E-15 GRAD(Rho)z 0.3943785E-16 Laplacian 0.8385538E+00 (-1/4)Del**2(Rho)) -0.2096384E+00 Diamond 0.2759755E+01 Metallicity 0.6929355E+01 Ellipticity 0.1907195E-01 Gb(Abramov) 0.3818688E+00 Vb(Abramov) -0.5540992E+00 Hb(Abramov) -0.1722304E+00 Ex_ueg -0.1021269E+00 Ec_ueg -0.1352867E-01 Delta_ex -0.9976997E-01 Delta_ec 0.1872982E-01 Delta_et -0.2583999E+00 Pxc 0.7548925E+01 Qxc -0.5326799E+01 3,-1 44 3 -1 -2.811017 2.183524 1.063146 Rho 0.2293703E+00 |GRAD(Rho)| 0.4597954E-15 GRAD(Rho)x -0.1170938E-15 GRAD(Rho)y -0.1199466E-15 GRAD(Rho)z -0.4281514E-15 Laplacian 0.8039470E+00 (-1/4)Del**2(Rho)) -0.2009867E+00 Diamond 0.2731308E+01 Metallicity 0.7366837E+01 Ellipticity 0.2696823E-02 Gb(Abramov) 0.3807639E+00 Vb(Abramov) -0.5605411E+00 Hb(Abramov) -0.1797772E+00 Ex_ueg -0.1036974E+00 Ec_ueg -0.1370741E-01 Delta_ex -0.9621316E-01 Delta_ec 0.1838950E-01 Delta_et -0.2558986E+00 Pxc 0.7565064E+01 Qxc -0.5231963E+01 3,-1 45 3 -1 -1.667310 -1.820509 -0.055329 Rho 0.1354136E+00 |GRAD(Rho)| 0.1167241E-15 GRAD(Rho)x -0.9623650E-16 GRAD(Rho)y -0.5870955E-16 GRAD(Rho)z -0.3026957E-16 Laplacian 0.5617849E+00 (-1/4)Del**2(Rho)) -0.1404462E+00 Diamond 0.1016219E+01 Metallicity 0.4380061E+01 Ellipticity 0.1294194E-01 Gb(Abramov) 0.1961580E+00 Vb(Abramov) -0.2518698E+00 Hb(Abramov) -0.5571177E-01 Ex_ueg -0.5135721E-01 Ec_ueg -0.7516418E-02 Delta_ex -0.5894972E-01 Delta_ec 0.1480712E-01 Delta_et -0.1945369E+00 Pxc 0.6832671E+01 Qxc -0.3981174E+01 3,-1 46 3 -1 1.815509 -2.389885 -0.683855 Rho 0.1227524E+00 |GRAD(Rho)| 0.2640280E-15 GRAD(Rho)x 0.2197678E-15 GRAD(Rho)y 0.1141631E-15 GRAD(Rho)z -0.9154054E-16 Laplacian 0.4726675E+00 (-1/4)Del**2(Rho)) -0.1181669E+00 Diamond 0.7654782E+00 Metallicity 0.4420189E+01 Ellipticity 0.6440967E-01 Gb(Abramov) 0.1658312E+00 Vb(Abramov) -0.2134956E+00 Hb(Abramov) -0.4766437E-01 Ex_ueg -0.4505661E-01 Ec_ueg -0.6722843E-02 Delta_ex -0.4851584E-01 Delta_ec 0.1288155E-01 Delta_et -0.1667187E+00 Pxc 0.6702017E+01 Qxc -0.3766305E+01 3,-1 47 3 -1 4.130410 -0.410590 -0.767926 Rho 0.1606465E+00 |GRAD(Rho)| 0.1095963E-13 GRAD(Rho)x -0.9763349E-14 GRAD(Rho)y 0.9013871E-16 GRAD(Rho)z 0.4978182E-14 Laplacian 0.6324158E+00 (-1/4)Del**2(Rho)) -0.1581039E+00 Diamond 0.1417120E+01 Metallicity 0.5172844E+01 Ellipticity 0.1178252E+00 Gb(Abramov) 0.2417105E+00 Vb(Abramov) -0.3253170E+00 Hb(Abramov) -0.8360651E-01 Ex_ueg -0.6449809E-01 Ec_ueg -0.9128492E-02 Delta_ex -0.6930722E-01 Delta_ec 0.1618623E-01 Delta_et -0.2185004E+00 Pxc 0.7065580E+01 Qxc -0.4281864E+01 3,-1 48 3 -1 3.585153 -0.458627 0.637988 Rho 0.2496181E+00 |GRAD(Rho)| 0.1248802E-14 GRAD(Rho)x -0.1129739E-14 GRAD(Rho)y -0.3260738E-15 GRAD(Rho)z 0.4205620E-15 Laplacian 0.8961438E+00 (-1/4)Del**2(Rho)) -0.2240360E+00 Diamond 0.3347580E+01 Metallicity 0.7609607E+01 Ellipticity 0.2024620E-01 Gb(Abramov) 0.4334949E+00 Vb(Abramov) -0.6429539E+00 Hb(Abramov) -0.2094590E+00 Ex_ueg -0.1160789E+00 Ec_ueg -0.1510652E-01 Delta_ex -0.1095163E+00 Delta_ec 0.1978739E-01 Delta_et -0.2754305E+00 Pxc 0.7684026E+01 Qxc -0.5534651E+01 3,-1 49 3 -1 -1.850587 -0.503115 0.168470 Rho 0.1010670E+00 |GRAD(Rho)| 0.4143320E-12 GRAD(Rho)x -0.3733509E-12 GRAD(Rho)y 0.1874162E-13 GRAD(Rho)z -0.1786864E-12 Laplacian 0.4049022E+00 (-1/4)Del**2(Rho)) -0.1012256E+00 Diamond 0.5068988E+00 Metallicity 0.3732029E+01 Ellipticity 0.9691854E-01 Gb(Abramov) 0.1304465E+00 Vb(Abramov) -0.1596674E+00 Hb(Abramov) -0.2922093E-01 Ex_ueg -0.3476941E-01 Ec_ueg -0.5389730E-02 Delta_ex -0.3950295E-01 Delta_ec 0.1116862E-01 Delta_et -0.1389097E+00 Pxc 0.6451049E+01 Qxc -0.3536959E+01 3,-1 50 3 -1 1.031040 -3.520134 0.022567 Rho 0.2427388E+00 |GRAD(Rho)| 0.3259627E-12 GRAD(Rho)x -0.6583015E-13 GRAD(Rho)y 0.2729587E-12 GRAD(Rho)z -0.1655644E-12 Laplacian 0.8635130E+00 (-1/4)Del**2(Rho)) -0.2158783E+00 Diamond 0.3110217E+01 Metallicity 0.7537772E+01 Ellipticity 0.2209677E-01 Gb(Abramov) 0.4151257E+00 Vb(Abramov) -0.6143731E+00 Hb(Abramov) -0.1992474E+00 Ex_ueg -0.1118332E+00 Ec_ueg -0.1462865E-01 Delta_ex -0.1047143E+00 Delta_ec 0.1914459E-01 Delta_et -0.2658801E+00 Pxc 0.7644808E+01 Qxc -0.5469655E+01 3,-1 51 3 -1 -3.147165 -1.702955 0.291419 Rho 0.2410402E+00 |GRAD(Rho)| 0.8766064E-15 GRAD(Rho)x 0.5474679E-15 GRAD(Rho)y 0.3194602E-15 GRAD(Rho)z -0.6055269E-15 Laplacian 0.8638002E+00 (-1/4)Del**2(Rho)) -0.2159501E+00 Diamond 0.3082174E+01 Metallicity 0.7447588E+01 Ellipticity 0.2642560E-01 Gb(Abramov) 0.4120179E+00 Vb(Abramov) -0.6080857E+00 Hb(Abramov) -0.1960678E+00 Ex_ueg -0.1107910E+00 Ec_ueg -0.1451105E-01 Delta_ex -0.1045420E+00 Delta_ec 0.1916357E-01 Delta_et -0.2659578E+00 Pxc 0.7634939E+01 Qxc -0.5455244E+01 3,-1 52 3 -1 -0.423990 0.169709 0.988053 Rho 0.1405181E+00 |GRAD(Rho)| 0.3474872E-13 GRAD(Rho)x 0.3093715E-13 GRAD(Rho)y 0.7755900E-15 GRAD(Rho)z 0.1580395E-13 Laplacian 0.7576944E+00 (-1/4)Del**2(Rho)) -0.1894236E+00 Diamond 0.1731546E+01 Metallicity 0.3454137E+01 Ellipticity 0.2478189E-01 Gb(Abramov) 0.2353316E+00 Vb(Abramov) -0.2812395E+00 Hb(Abramov) -0.4590796E-01 Ex_ueg -0.5395455E-01 Ec_ueg -0.7839326E-02 Delta_ex -0.8346884E-01 Delta_ec 0.2558788E-01 Delta_et -0.3501052E+00 Pxc 0.6882549E+01 Qxc -0.3262046E+01 3,-1 53 3 -1 0.603255 -0.263922 0.972472 Rho 0.1314250E+00 |GRAD(Rho)| 0.5672050E-11 GRAD(Rho)x -0.3471678E-11 GRAD(Rho)y 0.3519827E-11 GRAD(Rho)z 0.2780364E-11 Laplacian 0.6758860E+00 (-1/4)Del**2(Rho)) -0.1689715E+00 Diamond 0.1412607E+01 Metallicity 0.3463667E+01 Ellipticity 0.4446938E-01 Gb(Abramov) 0.2101912E+00 Vb(Abramov) -0.2514108E+00 Hb(Abramov) -0.4121968E-01 Ex_ueg -0.4935019E-01 Ec_ueg -0.7265271E-02 Delta_ex -0.7318281E-01 Delta_ec 0.2288768E-01 Delta_et -0.3085045E+00 Pxc 0.6792616E+01 Qxc -0.3197477E+01 3,-1 54 3 -1 0.583102 -0.436311 3.259926 Rho 0.3354410E+00 |GRAD(Rho)| 0.3182804E-15 GRAD(Rho)x -0.2727014E-15 GRAD(Rho)y 0.1548040E-15 GRAD(Rho)z 0.5451716E-16 Laplacian -0.1778907E+01 (-1/4)Del**2(Rho)) 0.4447267E+00 Diamond 0.6457177E+01 Metallicity -0.6273168E+01 Ellipticity 0.4776579E-02 Gb(Abramov) 0.1684898E+00 Vb(Abramov) -0.7817062E+00 Hb(Abramov) -0.6132165E+00 Ex_ueg -0.1721366E+00 Ec_ueg -0.2128721E-01 Delta_ex 0.1808656E+00 Delta_ec 0.6133110E-01 Delta_et -0.1487033E+01 Pxc 0.8086389E+01 Qxc 0.2949002E+01 3,-1 55 3 -1 0.106653 -0.025553 1.957866 Rho 0.1429540E+00 |GRAD(Rho)| 0.1626202E-15 GRAD(Rho)x -0.2189039E-16 GRAD(Rho)y -0.8958050E-16 GRAD(Rho)z 0.1339458E-15 Laplacian 0.7515977E+00 (-1/4)Del**2(Rho)) -0.1878994E+00 Diamond 0.1763485E+01 Metallicity 0.3583343E+01 Ellipticity 0.8609244E-01 Gb(Abramov) 0.2374843E+00 Vb(Abramov) -0.2870692E+00 Hb(Abramov) -0.4958488E-01 Ex_ueg -0.5520524E-01 Ec_ueg -0.7994008E-02 Delta_ex -0.8323001E-01 Delta_ec 0.2547755E-01 Delta_et -0.3501123E+00 Pxc 0.6905828E+01 Qxc -0.3266798E+01 3,-1 56 3 -1 0.438828 0.784527 1.227911 Rho 0.1426003E+00 |GRAD(Rho)| 0.2329474E-15 GRAD(Rho)x 0.7793886E-16 GRAD(Rho)y 0.2153247E-15 GRAD(Rho)z -0.4272353E-16 Laplacian 0.7663516E+00 (-1/4)Del**2(Rho)) -0.1915879E+00 Diamond 0.1748894E+01 Metallicity 0.3499873E+01 Ellipticity 0.1918161E-01 Gb(Abramov) 0.2394808E+00 Vb(Abramov) -0.2873737E+00 Hb(Abramov) -0.4789292E-01 Ex_ueg -0.5502315E-01 Ec_ueg -0.7971519E-02 Delta_ex -0.8434833E-01 Delta_ec 0.2515711E-01 Delta_et -0.3441828E+00 Pxc 0.6902467E+01 Qxc -0.3352862E+01 3,-1 57 3 -1 2.946984 -1.331636 -0.587464 Rho 0.1636031E+00 |GRAD(Rho)| 0.2309020E-13 GRAD(Rho)x -0.5367587E-14 GRAD(Rho)y -0.2215342E-13 GRAD(Rho)z -0.3684078E-14 Laplacian 0.6087582E+00 (-1/4)Del**2(Rho)) -0.1521896E+00 Diamond 0.1382753E+01 Metallicity 0.5539719E+01 Ellipticity 0.6856978E-01 Gb(Abramov) 0.2419742E+00 Vb(Abramov) -0.3317589E+00 Hb(Abramov) -0.8978470E-01 Ex_ueg -0.6608566E-01 Ec_ueg -0.9319922E-02 Delta_ex -0.6691325E-01 Delta_ec 0.1532636E-01 Delta_et -0.2069261E+00 Pxc 0.7090795E+01 Qxc -0.4365893E+01 3,-1 58 3 -1 -0.105602 -2.506429 -0.151852 Rho 0.1484168E+00 |GRAD(Rho)| 0.6790987E-14 GRAD(Rho)x 0.6144987E-14 GRAD(Rho)y -0.2153124E-14 GRAD(Rho)z -0.1928911E-14 Laplacian 0.6129372E+00 (-1/4)Del**2(Rho)) -0.1532343E+00 Diamond 0.1231074E+01 Metallicity 0.4677375E+01 Ellipticity 0.8251184E-02 Gb(Abramov) 0.2216119E+00 Vb(Abramov) -0.2899895E+00 Hb(Abramov) -0.6837761E-01 Ex_ueg -0.5803576E-01 Ec_ueg -0.8342242E-02 Delta_ex -0.6569968E-01 Delta_ec 0.1567715E-01 Delta_et -0.2085760E+00 Pxc 0.6956855E+01 Qxc -0.4190792E+01 3,-1 59 3 -1 5.502446 -0.643333 -0.974337 Rho 0.3322671E+00 |GRAD(Rho)| 0.1714058E-11 GRAD(Rho)x -0.1508960E-12 GRAD(Rho)y 0.1329364E-11 GRAD(Rho)z -0.1071455E-11 Laplacian -0.1778922E+01 (-1/4)Del**2(Rho)) 0.4447304E+00 Diamond 0.6411361E+01 Metallicity -0.6174503E+01 Ellipticity 0.1518932E-02 Gb(Abramov) 0.1611779E+00 Vb(Abramov) -0.7670863E+00 Hb(Abramov) -0.6059083E+00 Ex_ueg -0.1699684E+00 Ec_ueg -0.2105133E-01 Delta_ex 0.1801029E+00 Delta_ec 0.6149682E-01 Delta_et -0.1484627E+01 Pxc 0.8074000E+01 Qxc 0.2928653E+01 3,-1 60 3 -1 0.642914 -2.986810 -1.351637 Rho 0.2406552E+00 |GRAD(Rho)| 0.2231237E-14 GRAD(Rho)x 0.3843497E-15 GRAD(Rho)y 0.3791455E-15 GRAD(Rho)z 0.2164935E-14 Laplacian 0.8804677E+00 (-1/4)Del**2(Rho)) -0.2201169E+00 Diamond 0.3130521E+01 Metallicity 0.7287164E+01 Ellipticity 0.3045297E-01 Gb(Abramov) 0.4140826E+00 Vb(Abramov) -0.6080483E+00 Hb(Abramov) -0.1939657E+00 Ex_ueg -0.1105551E+00 Ec_ueg -0.1448442E-01 Delta_ex -0.1064877E+00 Delta_ec 0.1949442E-01 Delta_et -0.2703218E+00 Pxc 0.7632691E+01 Qxc -0.5462472E+01 3,-1 61 3 -1 2.890290 0.428835 -0.473582 Rho 0.1986718E+00 |GRAD(Rho)| 0.8608081E-14 GRAD(Rho)x -0.2839119E-14 GRAD(Rho)y -0.4622496E-15 GRAD(Rho)z -0.8113247E-14 Laplacian 0.7881735E+00 (-1/4)Del**2(Rho)) -0.1970434E+00 Diamond 0.2196697E+01 Metallicity 0.5914050E+01 Ellipticity 0.2943598E-01 Gb(Abramov) 0.3255830E+00 Vb(Abramov) -0.4541226E+00 Hb(Abramov) -0.1285396E+00 Ex_ueg -0.8561831E-01 Ec_ueg -0.1162918E-01 Delta_ex -0.9052526E-01 Delta_ec 0.1807849E-01 Delta_et -0.2466728E+00 Pxc 0.7362368E+01 Qxc -0.5007347E+01 3,-1 62 3 -1 0.635102 1.957657 -1.556470 Rho 0.2278849E+00 |GRAD(Rho)| 0.5529678E-14 GRAD(Rho)x 0.4474001E-14 GRAD(Rho)y -0.1029504E-14 GRAD(Rho)z 0.3082333E-14 Laplacian 0.8092138E+00 (-1/4)Del**2(Rho)) -0.2023034E+00 Diamond 0.2718397E+01 Metallicity 0.7240065E+01 Ellipticity 0.3694917E-01 Gb(Abramov) 0.3789840E+00 Vb(Abramov) -0.5556645E+00 Hb(Abramov) -0.1766805E+00 Ex_ueg -0.1028030E+00 Ec_ueg -0.1360565E-01 Delta_ex -0.9662715E-01 Delta_ec 0.1844876E-01 Delta_et -0.2562433E+00 Pxc 0.7555904E+01 Qxc -0.5237596E+01 3,-1 63 3 -1 0.790023 1.980550 0.237486 Rho 0.1185867E+00 |GRAD(Rho)| 0.2167339E-15 GRAD(Rho)x 0.1440178E-16 GRAD(Rho)y -0.2578029E-16 GRAD(Rho)z -0.2147127E-15 Laplacian 0.4532620E+00 (-1/4)Del**2(Rho)) -0.1133155E+00 Diamond 0.6772241E+00 Metallicity 0.4351683E+01 Ellipticity 0.1201231E-01 Gb(Abramov) 0.1577292E+00 Vb(Abramov) -0.2021429E+00 Hb(Abramov) -0.4441368E-01 Ex_ueg -0.4302951E-01 Ec_ueg -0.6464119E-02 Delta_ex -0.4577662E-01 Delta_ec 0.1179546E-01 Delta_et -0.1506915E+00 Pxc 0.6656670E+01 Qxc -0.3880867E+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 44 50 58 60 33 46 35 61 36 32 62 63 49 30 52 45 28 51 37 43 40 29 48 42 57 47 53 55 56 54 59 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 27 26 1.735496 1.739953 1.916559 1.743075 2.134869 2.004100 2.168173 1.806569 1.731681 1.942425 1.738752 1.998592 2.078446 2.414468 1.644146 1.952030 1.985760 1.742696 1.745269 1.737717 1.920593 1.911824 1.729526 2.224389 1.894417 1.894757 1.672086 1.643255 1.642527 0.976490 0.979217 1.735553 1.739995 1.917088 1.743084 2.135334 2.004451 2.168634 1.807092 1.731743 1.943119 1.738839 1.999495 2.078999 2.415010 1.644399 1.952531 1.986679 1.742721 1.745278 1.737750 1.921109 1.912349 1.729543 2.224857 1.894872 1.896144 1.672137 1.644309 1.642655 0.976759 0.979438 21 21 23 20 25 23 25 23 21 23 22 23 25 27 21 23 23 21 20 22 23 23 21 25 23 23 20 21 21 19 19 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 O W O Mo O O O W O Mo O W O O Si O O O O O O O O O O H H -0.7284 2.3823 -0.9158 2.1438 -0.7861 -1.1262 -0.7091 2.3788 -0.7190 2.2393 -0.7550 2.5548 -1.0081 -0.7777 2.0218 -0.9468 -0.9641 -1.1421 -0.7929 -0.7844 -0.9869 -0.7052 -0.7734 -0.7411 -0.9690 0.3085 0.3017 1.9788 2.1099 1.9434 2.0104 1.9669 1.8918 1.9807 2.1132 1.9753 1.9718 1.9743 2.0812 1.9294 1.9661 2.3351 1.9384 1.9428 1.8920 1.9658 1.9652 1.9426 1.9788 1.8544 1.8775 1.9121 0.5910 0.5993 4.7167 6.1166 4.9406 6.1568 4.7831 5.2054 4.6948 6.1243 4.7114 6.1168 4.7425 6.0898 5.0469 4.7760 7.0394 4.9816 4.9898 5.2197 4.7914 4.7839 5.0094 4.6936 4.8883 4.8317 5.0256 0.1004 0.0990 0.0329 3.3645 0.0318 3.6890 0.0361 0.0289 0.0336 3.3569 0.0323 3.6721 0.0382 3.2464 0.0318 0.0355 0.6036 0.0268 0.0316 0.0303 0.0357 0.0354 0.0349 0.0328 0.0308 0.0319 0.0313 0.0000 0.0000 0.0000 14.0266 0.0000 0.0000 0.0000 0.0000 0.0000 14.0268 0.0000 0.0000 0.0000 14.0277 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 27 O W O Mo O O O W O Mo O W O O Si O O O O O O O O O O H H -1.006134 2.432045 -0.991085 3.116383 -0.823428 -1.088647 -0.981142 2.439609 -0.997708 3.100488 -0.781825 2.481300 -0.980486 -0.827663 1.791691 -1.225057 -1.091968 -1.037986 -0.831115 -0.832753 -0.947602 -0.996121 -0.565339 -0.545452 -1.067923 0.137599 0.120317 -0.765204 1.917183 -0.783981 2.341795 -0.704402 -0.844471 -0.730568 1.929349 -0.771295 2.320131 -0.660410 1.937029 -0.750230 -0.712716 1.396689 -0.969562 -0.888400 -0.766144 -0.709969 -0.713539 -0.761025 -0.776011 -0.738780 -0.722506 -0.919346 0.429186 0.417197 -0.774455 2.039966 -0.891518 2.413180 -0.719433 -0.920039 -0.700203 2.046106 -0.756467 2.400306 -0.721738 2.211094 -0.861259 -0.715828 1.496234 -1.061887 -0.937396 -0.853783 -0.716268 -0.713502 -0.859786 -0.811773 -0.729350 -0.746498 -0.962003 0.430609 0.415692 13.16932081 1.22338809 4.97922642 14.13224628 3.13190033 0.38691720 4.43327690 -35.75492527 -6.99344953 32.62302495 -174.5343 199.7175 -56.5988 -183.8053 -6.5857 -221.8065 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 0 Apr24-2024 17:35:00 Nodes: 1 Procs: 1 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 17:35:01 Nodes: 1 Procs: 1 Apr24-2024 17:35:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 17:35:02 Nodes: 1 Procs: 1 Apr24-2024 17:35:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 17:35:04 Nodes: 1 Procs: 1 Apr24-2024 17:35:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 17:35:06 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -7.18162542 -7.58057234 -7.88785392 -8.01830058 -8.07865579 -8.09894312 -8.10933555 -8.12595792 -8.12960840 -8.13659117 -8.13871824 -8.14028663 -8.14163480 -8.14308270 -8.14361873 -8.14413492 -8.14472569 -8.14508298 -8.14552644 -8.14578823 -8.14592394 -8.14606103 -8.14624549 -8.14634321 -8.14640296 -8.14645638 -8.14655798 -8.14669623 -8.14675089 -8.14663451 -8.14699555 -8.14772000 -8.14807995 -8.14837271 -8.14874928 -8.14891539 -8.14895547 -8.14897426 -8.14900778 -8.14913962 -8.14922086 -8.14933767 -8.14942545 -8.14954510 -8.14962869 -8.14975125 -8.14980592 -8.14989731 -8.14998708 -8.14954760 -8.14983798 -8.15007232 -8.15028295 -8.15037107 -8.15033176 -8.15026367 -8.15024710 -8.15016209 -8.15019118 -8.15039754 -8.15050115 -8.15062796 -8.15071616 -8.15077774 -8.15079745 -8.15076718 -8.15077300 -8.15074950 -8.15072670 -8.15082246 -8.15085427 -8.15083109 -8.15083320 -8.15089309 -8.15093261 -8.15097201 -8.15104295 -8.15105836 -8.15107219 -8.15113569 -8.15114396 -8.15115100 -8.15115821 -8.15117670 -8.15120540 -8.15122420 -8.15124707 -8.15126075 -8.15127950 -8.15128223 -8.15129033 -8.15125840 -8.15126013 -8.15128479 -8.15129850 -8.15129741 -8.15130111 -8.15127458 -8.15128500 -8.15129274 -8.15129283 -8.15124351 -8.15124548 -8.15124414 -8.15124125 -8.15123866 -8.15123899 -8.15123980 GEOMETRY CONVERGED