ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 10:14:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.04 0.52 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 10:14:20 Nodes: 1 Procs: 1 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 10:14:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.65 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 10:14:20 Nodes: 1 Procs: 1 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 0 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 10:14:22 Hydrogen (TZP) 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 Apr20-2024 10:14:20 Nodes: 1 Procs: 1 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 0 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Apr20-2024 10:14:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 10:14:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr20-2024 10:14:20 Nodes: 1 Procs: 1 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 0 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Apr20-2024 10:14:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 10:14:24 Nodes: 1 Procs: 1 Apr20-2024 10:14:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 10:14:26 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) 0.44 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 Apr20-2024 10:14:20 Nodes: 1 Procs: 1 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 0 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Apr20-2024 10:14:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 10:14:24 Nodes: 1 Procs: 1 Apr20-2024 10:14:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 10:14:26 Nodes: 1 Procs: 1 Apr20-2024 10:14:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 10:14:27 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1134.400561 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019 Apr20-2024 10:14:23 1 1 Molybdenum TZP 3d t21.O ADF 2019 Apr20-2024 10:14:26 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr20-2024 10:14:25 1 1 Tungsten TZP 4d t21.P ADF 2019 Apr20-2024 10:14:22 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr20-2024 10:14:21 1 1 Hydrogen TZP 1 1 -9.11374764 0.01765912 0.00100000 F 0.00471142 0.00066667 F 0.01765912 0.00471142 0.00904438 0.01000000 T 0.00310495 0.00666667 T Cartesian 1134.400561 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Rho 0.3193744E+03 3,-3 11 3 -3 0.345136 -0.260710 1.578590 Rho 0.3187545E+03 3,-3 12 3 -3 -1.474713 -0.202868 -0.188158 Rho 0.3187712E+03 3,-3 13 3 -3 0.651488 1.147304 -0.565619 Rho 0.3187916E+03 3,-3 14 3 -3 -0.996980 1.834718 1.316688 Rho 0.3186840E+03 3,-3 15 3 -3 -2.067564 -4.058126 -1.250842 Rho 0.3193322E+03 3,-3 16 3 -3 -4.168061 0.961475 -0.808139 Rho 0.3193577E+03 3,-3 17 3 -3 2.389732 1.444172 1.441646 Rho 0.3189382E+03 3,-3 18 3 -3 1.693092 2.957712 -1.880467 Rho 0.3190537E+03 3,-3 19 3 -3 -0.207879 3.393751 -3.900495 Rho 0.3194703E+03 3,-3 20 3 -3 -1.618391 1.888345 -1.940270 Rho 0.3188728E+03 3,-3 21 3 -3 -1.234895 -1.520853 3.751406 Rho 0.3194701E+03 3,-3 22 3 -3 2.399287 0.481026 4.095726 Rho 0.3194903E+03 3,-3 23 3 -3 -1.153519 -2.672370 1.004280 Rho 0.3188125E+03 3,-3 24 3 -3 3.476709 3.620264 0.114223 Rho 0.3194717E+03 3,-3 25 3 -3 -0.252459 -4.058772 3.332204 Rho 0.3194622E+03 3,-3 26 3 -3 3.940312 -0.765909 2.140313 Rho 0.3194857E+03 3,-3 27 3 -3 -1.482265 -2.466927 -0.859616 Rho 0.4361416E+07 3,-3 28 3 -3 -2.914158 0.476194 -1.906008 Rho 0.4361416E+07 3,-3 29 3 -3 -0.345009 0.613471 0.504504 Rho 0.2439564E+04 3,-3 30 3 -3 -1.434724 2.483156 0.723545 Rho 0.4528240E+00 3,-3 31 3 -1 -2.147379 0.148152 -1.016605 Rho 0.5258922E-01 |GRAD(Rho)| 0.2443317E-15 GRAD(Rho)x 0.1204837E-15 GRAD(Rho)y -0.7471911E-16 GRAD(Rho)z 0.1989943E-15 Laplacian 0.2138201E+00 (-1/4)Del**2(Rho)) -0.5345503E-01 Diamond 0.1160075E+00 Metallicity 0.2378989E+01 Ellipticity 0.1170805E-01 Gb(Abramov) 0.5683151E-01 Vb(Abramov) -0.6020799E-01 Hb(Abramov) -0.3376480E-02 Ex_ueg -0.1455171E-01 Ec_ueg -0.2558488E-02 Delta_ex -0.1782224E-01 Delta_ec 0.6362479E-02 Delta_et -0.6797573E-01 Pxc 0.5687620E+01 Qxc -0.2801147E+01 3,-1 32 3 -1 -2.211949 1.216400 -1.928985 Rho 0.1488125E+00 |GRAD(Rho)| 0.4870400E-14 GRAD(Rho)x -0.3514685E-14 GRAD(Rho)y -0.3365228E-14 GRAD(Rho)z 0.2074138E-15 Laplacian 0.6025862E+00 (-1/4)Del**2(Rho)) -0.1506465E+00 Diamond 0.1212821E+01 Metallicity 0.4778880E+01 Ellipticity 0.9796837E-02 Gb(Abramov) 0.2204180E+00 Vb(Abramov) -0.2901894E+00 Hb(Abramov) -0.6977145E-01 Ex_ueg -0.5824215E-01 Ec_ueg -0.8367537E-02 Delta_ex -0.6461887E-01 Delta_ec 0.1537818E-01 Delta_et -0.2046212E+00 Pxc 0.6960489E+01 Qxc -0.4201984E+01 3,-1 33 3 +1 -0.902085 1.142864 -0.913677 Rho 0.1353383E-01 |GRAD(Rho)| 0.1162021E-16 GRAD(Rho)x -0.7335305E-17 GRAD(Rho)y -0.1497554E-17 GRAD(Rho)z -0.8887070E-17 Laplacian 0.5837797E-01 (-1/4)Del**2(Rho)) -0.1459449E-01 Diamond 0.3070916E-02 Metallicity 0.9072604E+00 Ellipticity -0.1609928E+01 Gb(Abramov) 0.1193650E-01 Vb(Abramov) -0.9278500E-02 Hb(Abramov) 0.2657997E-02 Ex_ueg -0.2382023E-02 Ec_ueg -0.5308309E-03 Delta_ex -0.3039218E-02 Delta_ec 0.8947582E-03 Delta_et -0.6810237E-02 Pxc 0.4487348E+01 Qxc -0.3396692E+01 3,+1 34 3 -1 -1.452658 -1.291225 -0.502153 Rho 0.4992138E-01 |GRAD(Rho)| 0.4695009E-15 GRAD(Rho)x -0.1056610E-16 GRAD(Rho)y -0.4580974E-15 GRAD(Rho)z -0.1023042E-15 Laplacian 0.2027985E+00 (-1/4)Del**2(Rho)) -0.5069962E-01 Diamond 0.1032908E+00 Metallicity 0.2299814E+01 Ellipticity 0.2680949E-01 Gb(Abramov) 0.5323303E-01 Vb(Abramov) -0.5576644E-01 Hb(Abramov) -0.2533411E-02 Ex_ueg -0.1357585E-01 Ec_ueg -0.2410529E-02 Delta_ex -0.1671674E-01 Delta_ec 0.6097137E-02 Delta_et -0.6428211E-01 Pxc 0.5631899E+01 Qxc -0.2741737E+01 3,-1 35 3 +1 -2.010956 -0.916630 -1.003173 Rho 0.3212036E-01 |GRAD(Rho)| 0.4087728E-16 GRAD(Rho)x 0.1290301E-16 GRAD(Rho)y 0.3098400E-16 GRAD(Rho)z 0.2333359E-16 Laplacian 0.1396207E+00 (-1/4)Del**2(Rho)) -0.3490517E-01 Diamond 0.2785182E-01 Metallicity 0.1601883E+01 Ellipticity -0.8074688E+01 Gb(Abramov) 0.3258911E-01 Vb(Abramov) -0.3027306E-01 Hb(Abramov) 0.2316055E-02 Ex_ueg -0.7540943E-02 Ec_ueg -0.1453488E-02 Delta_ex -0.9449840E-02 Delta_ec 0.2655155E-02 Delta_et -0.2487733E-01 Pxc 0.5188171E+01 Qxc -0.3559055E+01 3,+1 36 3 -1 -0.250468 -3.312368 3.029866 Rho 0.2307314E+00 |GRAD(Rho)| 0.2439700E-10 GRAD(Rho)x -0.7342375E-13 GRAD(Rho)y -0.2261196E-10 GRAD(Rho)z 0.9160089E-11 Laplacian 0.8300107E+00 (-1/4)Del**2(Rho)) -0.2075027E+00 Diamond 0.2806546E+01 Metallicity 0.7206214E+01 Ellipticity 0.1427344E-01 Gb(Abramov) 0.3875533E+00 Vb(Abramov) -0.5676038E+00 Hb(Abramov) -0.1800506E+00 Ex_ueg -0.1045187E+00 Ec_ueg -0.1380075E-01 Delta_ex -0.9929703E-01 Delta_ec 0.1861835E-01 Delta_et -0.2577892E+00 Pxc 0.7573404E+01 Qxc -0.5333289E+01 3,-1 37 3 -1 1.315697 -0.197828 2.005035 Rho 0.6767286E-01 |GRAD(Rho)| 0.1312863E-15 GRAD(Rho)x 0.1199670E-15 GRAD(Rho)y 0.1951273E-17 GRAD(Rho)z 0.5329362E-16 Laplacian 0.2802581E+00 (-1/4)Del**2(Rho)) -0.7006452E-01 Diamond 0.2138024E+00 Metallicity 0.2763201E+01 Ellipticity 0.4435348E-01 Gb(Abramov) 0.7897675E-01 Vb(Abramov) -0.8788897E-01 Hb(Abramov) -0.8912223E-02 Ex_ueg -0.2036750E-01 Ec_ueg -0.3412845E-02 Delta_ex -0.2489933E-01 Delta_ec 0.8300956E-02 Delta_et -0.9452029E-01 Pxc 0.5967896E+01 Qxc -0.2999574E+01 3,-1 38 3 +1 1.174476 0.908007 0.902514 Rho 0.1462868E-01 |GRAD(Rho)| 0.2008912E-14 GRAD(Rho)x 0.1920293E-14 GRAD(Rho)y -0.4698310E-15 GRAD(Rho)z -0.3570140E-15 Laplacian 0.6543274E-01 (-1/4)Del**2(Rho)) -0.1635819E-01 Diamond 0.3712123E-02 Metallicity 0.9214952E+00 Ellipticity -0.1550398E+01 Gb(Abramov) 0.1341779E-01 Vb(Abramov) -0.1047739E-01 Hb(Abramov) 0.2940397E-02 Ex_ueg -0.2642359E-02 Ec_ueg -0.5822381E-03 Delta_ex -0.3450185E-02 Delta_ec 0.9564745E-03 Delta_et -0.7451682E-02 Pxc 0.4538278E+01 Qxc -0.3607190E+01 3,+1 39 3 -1 2.123257 2.565209 -1.139681 Rho 0.1212537E+00 |GRAD(Rho)| 0.2695500E-15 GRAD(Rho)x -0.1474650E-15 GRAD(Rho)y -0.2153090E-15 GRAD(Rho)z 0.6747803E-16 Laplacian 0.4619866E+00 (-1/4)Del**2(Rho)) -0.1154967E+00 Diamond 0.7302784E+00 Metallicity 0.4430732E+01 Ellipticity 0.4476760E-01 Gb(Abramov) 0.1622869E+00 Vb(Abramov) -0.2090771E+00 Hb(Abramov) -0.4679024E-01 Ex_ueg -0.4432463E-01 Ec_ueg -0.6629623E-02 Delta_ex -0.4718950E-01 Delta_ec 0.1246267E-01 Delta_et -0.1606808E+00 Pxc 0.6685845E+01 Qxc -0.3786467E+01 3,-1 40 3 -1 3.202451 -0.494441 2.305261 Rho 0.2318809E+00 |GRAD(Rho)| 0.4260585E-10 GRAD(Rho)x 0.3902252E-10 GRAD(Rho)y -0.1454652E-10 GRAD(Rho)z -0.8994460E-11 Laplacian 0.8370677E+00 (-1/4)Del**2(Rho)) -0.2092669E+00 Diamond 0.2862602E+01 Metallicity 0.7204894E+01 Ellipticity 0.3070820E-01 Gb(Abramov) 0.3908023E+00 Vb(Abramov) -0.5723376E+00 Hb(Abramov) -0.1815354E+00 Ex_ueg -0.1052136E+00 Ec_ueg -0.1387967E-01 Delta_ex -0.1003555E+00 Delta_ec 0.1890095E-01 Delta_et -0.2623985E+00 Pxc 0.7580408E+01 Qxc -0.5309550E+01 3,-1 41 3 -1 -0.716515 -2.560772 1.790086 Rho 0.1364108E+00 |GRAD(Rho)| 0.2443991E-15 GRAD(Rho)x 0.1052625E-15 GRAD(Rho)y -0.3942769E-16 GRAD(Rho)z 0.2170166E-15 Laplacian 0.5828755E+00 (-1/4)Del**2(Rho)) -0.1457189E+00 Diamond 0.1049229E+01 Metallicity 0.4273518E+01 Ellipticity 0.8663975E-02 Gb(Abramov) 0.2009346E+00 Vb(Abramov) -0.2561503E+00 Hb(Abramov) -0.5521573E-01 Ex_ueg -0.5186211E-01 Ec_ueg -0.7579371E-02 Delta_ex -0.6110779E-01 Delta_ec 0.1504373E-01 Delta_et -0.1972970E+00 Pxc 0.6842535E+01 Qxc -0.4062010E+01 3,-1 42 3 -1 -0.776214 -1.954815 3.254990 Rho 0.2320483E+00 |GRAD(Rho)| 0.7688880E-15 GRAD(Rho)x 0.5744645E-15 GRAD(Rho)y -0.4860478E-15 GRAD(Rho)z -0.1579140E-15 Laplacian 0.8133576E+00 (-1/4)Del**2(Rho)) -0.2033394E+00 Diamond 0.2799742E+01 Metallicity 0.7423846E+01 Ellipticity 0.1698542E-02 Gb(Abramov) 0.3871530E+00 Vb(Abramov) -0.5709666E+00 Hb(Abramov) -0.1838136E+00 Ex_ueg -0.1053148E+00 Ec_ueg -0.1389117E-01 Delta_ex -0.9761922E-01 Delta_ec 0.1851886E-01 Delta_et -0.2577599E+00 Pxc 0.7581425E+01 Qxc -0.5271340E+01 3,-1 43 3 -1 -0.649216 -2.406053 -1.291590 Rho 0.2473128E+00 |GRAD(Rho)| 0.3739653E-10 GRAD(Rho)x -0.3314353E-10 GRAD(Rho)y -0.2508397E-11 GRAD(Rho)z 0.1713811E-10 Laplacian 0.8761928E+00 (-1/4)Del**2(Rho)) -0.2190482E+00 Diamond 0.3237783E+01 Metallicity 0.7663454E+01 Ellipticity 0.5702275E-02 Gb(Abramov) 0.4258098E+00 Vb(Abramov) -0.6325713E+00 Hb(Abramov) -0.2067616E+00 Ex_ueg -0.1146517E+00 Ec_ueg -0.1494609E-01 Delta_ex -0.1068240E+00 Delta_ec 0.1941069E-01 Delta_et -0.2701575E+00 Pxc 0.7671017E+01 Qxc -0.5503358E+01 3,-1 44 3 +1 -0.709794 -1.190028 0.846042 Rho 0.9722679E-02 |GRAD(Rho)| 0.1980812E-16 GRAD(Rho)x -0.6213608E-17 GRAD(Rho)y 0.1535533E-16 GRAD(Rho)z -0.1086123E-16 Laplacian 0.4402163E-01 (-1/4)Del**2(Rho)) -0.1100541E-01 Diamond 0.1457693E-02 Metallicity 0.6933038E+00 Ellipticity -0.1381929E+01 Gb(Abramov) 0.8608621E-02 Vb(Abramov) -0.6211834E-02 Hb(Abramov) 0.2396788E-02 Ex_ueg -0.1532615E-02 Ec_ueg -0.3554877E-03 Delta_ex -0.2099744E-02 Delta_ec 0.6638425E-03 Delta_et -0.4647567E-02 Pxc 0.4311301E+01 Qxc -0.3163015E+01 3,+1 45 3 -1 3.085550 2.946149 -0.089400 Rho 0.2299849E+00 |GRAD(Rho)| 0.9788355E-14 GRAD(Rho)x 0.3940804E-14 GRAD(Rho)y 0.7675447E-14 GRAD(Rho)z -0.4622713E-14 Laplacian 0.8389443E+00 (-1/4)Del**2(Rho)) -0.2097361E+00 Diamond 0.2825745E+01 Metallicity 0.7091080E+01 Ellipticity 0.3044130E-01 Gb(Abramov) 0.3876999E+00 Vb(Abramov) -0.5656638E+00 Hb(Abramov) -0.1779639E+00 Ex_ueg -0.1040681E+00 Ec_ueg -0.1374955E-01 Delta_ex -0.1002815E+00 Delta_ec 0.1883675E-01 Delta_et -0.2607752E+00 Pxc 0.7568837E+01 Qxc -0.5323715E+01 3,-1 46 3 -1 -2.813272 -0.543665 -1.887784 Rho 0.1476988E+00 |GRAD(Rho)| 0.2087123E-13 GRAD(Rho)x -0.1775381E-14 GRAD(Rho)y 0.2046860E-13 GRAD(Rho)z -0.3673230E-14 Laplacian 0.5696713E+00 (-1/4)Del**2(Rho)) -0.1424178E+00 Diamond 0.1147092E+01 Metallicity 0.4992108E+01 Ellipticity 0.4683728E-01 Gb(Abramov) 0.2134394E+00 Vb(Abramov) -0.2844610E+00 Hb(Abramov) -0.7102159E-01 Ex_ueg -0.5766176E-01 Ec_ueg -0.8296370E-02 Delta_ex -0.6108678E-01 Delta_ec 0.1476157E-01 Delta_et -0.1966483E+00 Pxc 0.6950239E+01 Qxc -0.4138230E+01 3,-1 47 3 -1 -0.058785 0.264443 0.941023 Rho 0.2062503E+00 |GRAD(Rho)| 0.8492602E-15 GRAD(Rho)x -0.5442499E-15 GRAD(Rho)y 0.5919079E-15 GRAD(Rho)z -0.2732763E-15 Laplacian 0.7518167E+00 (-1/4)Del**2(Rho)) -0.1879542E+00 Diamond 0.2478903E+01 Metallicity 0.6599212E+01 Ellipticity 0.2800363E-01 Gb(Abramov) 0.3320277E+00 Vb(Abramov) -0.4761012E+00 Hb(Abramov) -0.1440735E+00 Ex_ueg -0.9000039E-01 Ec_ueg -0.1213737E-01 Delta_ex -0.8905363E-01 Delta_ec 0.2040539E-01 Delta_et -0.2914693E+00 Pxc 0.7415145E+01 Qxc -0.4364221E+01 3,-1 48 3 -1 1.602888 1.638666 -0.419398 Rho 0.6240229E-01 |GRAD(Rho)| 0.2127105E-15 GRAD(Rho)x 0.2008984E-15 GRAD(Rho)y 0.6786767E-16 GRAD(Rho)z 0.1671948E-16 Laplacian 0.2574820E+00 (-1/4)Del**2(Rho)) -0.6437050E-01 Diamond 0.1774621E+00 Metallicity 0.2627446E+01 Ellipticity 0.2593214E-01 Gb(Abramov) 0.7110200E-01 Vb(Abramov) -0.7783350E-01 Hb(Abramov) -0.6731502E-02 Ex_ueg -0.1828040E-01 Ec_ueg -0.3111100E-02 Delta_ex -0.2245391E-01 Delta_ec 0.7719334E-02 Delta_et -0.8618508E-01 Pxc 0.5875865E+01 Qxc -0.2908788E+01 3,-1 49 3 +1 0.913919 1.992322 -1.426209 Rho 0.3045363E-01 |GRAD(Rho)| 0.3868973E-16 GRAD(Rho)x -0.1887900E-16 GRAD(Rho)y -0.3234234E-16 GRAD(Rho)z 0.9718615E-17 Laplacian 0.1271718E+00 (-1/4)Del**2(Rho)) -0.3179294E-01 Diamond 0.2014686E-01 Metallicity 0.1609240E+01 Ellipticity -0.2730213E+01 Gb(Abramov) 0.2972238E-01 Vb(Abramov) -0.2765181E-01 Hb(Abramov) 0.2070566E-02 Ex_ueg -0.7023774E-02 Ec_ueg -0.1367030E-02 Delta_ex -0.8199803E-02 Delta_ec 0.1907349E-02 Delta_et -0.1767372E-01 Pxc 0.5137982E+01 Qxc -0.4299057E+01 3,+1 50 3 -1 0.054912 -1.323466 2.098613 Rho 0.3184984E-01 |GRAD(Rho)| 0.1304207E-12 GRAD(Rho)x 0.5323727E-13 GRAD(Rho)y 0.1843587E-13 GRAD(Rho)z -0.1176243E-12 Laplacian 0.1345273E+00 (-1/4)Del**2(Rho)) -0.3363184E-01 Diamond 0.3785656E-01 Metallicity 0.1639261E+01 Ellipticity 0.1814799E+00 Gb(Abramov) 0.3160978E-01 Vb(Abramov) -0.2958773E-01 Hb(Abramov) 0.2022054E-02 Ex_ueg -0.7456381E-02 Ec_ueg -0.1439413E-02 Delta_ex -0.9975660E-02 Delta_ec 0.4149191E-02 Delta_et -0.3874406E-01 Pxc 0.5180154E+01 Qxc -0.2404242E+01 3,-1 51 3 +1 0.544219 -1.314600 2.226174 Rho 0.2753509E-01 |GRAD(Rho)| 0.3904806E-16 GRAD(Rho)x -0.3788159E-16 GRAD(Rho)y -0.1548045E-17 GRAD(Rho)z 0.9345586E-17 Laplacian 0.1155144E+00 (-1/4)Del**2(Rho)) -0.2887861E-01 Diamond 0.1520027E-01 Metallicity 0.1497802E+01 Ellipticity -0.2204059E+01 Gb(Abramov) 0.2646148E-01 Vb(Abramov) -0.2404435E-01 Hb(Abramov) 0.2417128E-02 Ex_ueg -0.6140925E-02 Ec_ueg -0.1217180E-02 Delta_ex -0.7176296E-02 Delta_ec 0.1609510E-02 Delta_et -0.1460044E-01 Pxc 0.5045207E+01 Qxc -0.4458685E+01 3,+1 52 3 -1 -2.156701 -1.906435 -1.397467 Rho 0.1443829E+00 |GRAD(Rho)| 0.3251203E-15 GRAD(Rho)x -0.2946048E-15 GRAD(Rho)y 0.8932471E-16 GRAD(Rho)z -0.1045577E-15 Laplacian 0.5630692E+00 (-1/4)Del**2(Rho)) -0.1407673E+00 Diamond 0.1102500E+01 Metallicity 0.4863073E+01 Ellipticity 0.4099170E-01 Gb(Abramov) 0.2079385E+00 Vb(Abramov) -0.2751097E+00 Hb(Abramov) -0.6717118E-01 Ex_ueg -0.5594217E-01 Ec_ueg -0.8084912E-02 Delta_ex -0.6003684E-01 Delta_ec 0.1465693E-01 Delta_et -0.1945684E+00 Pxc 0.6919329E+01 Qxc -0.4096141E+01 3,-1 53 3 -1 -3.290988 0.567963 -2.764064 Rho 0.2419682E+00 |GRAD(Rho)| 0.2509251E-14 GRAD(Rho)x 0.2326156E-15 GRAD(Rho)y 0.4810063E-15 GRAD(Rho)z 0.2451706E-14 Laplacian 0.9002968E+00 (-1/4)Del**2(Rho)) -0.2250742E+00 Diamond 0.3192693E+01 Metallicity 0.7191585E+01 Ellipticity 0.2128072E-01 Gb(Abramov) 0.4198229E+00 Vb(Abramov) -0.6145715E+00 Hb(Abramov) -0.1947487E+00 Ex_ueg -0.1113601E+00 Ec_ueg -0.1457528E-01 Delta_ex -0.1088862E+00 Delta_ec 0.1962525E-01 Delta_et -0.2709583E+00 Pxc 0.7640340E+01 Qxc -0.5548271E+01 3,-1 54 3 -1 -3.596039 0.739452 -1.311815 Rho 0.2454462E+00 |GRAD(Rho)| 0.6617995E-08 GRAD(Rho)x -0.4791393E-08 GRAD(Rho)y 0.1849924E-08 GRAD(Rho)z 0.4173511E-08 Laplacian 0.8638321E+00 (-1/4)Del**2(Rho)) -0.2159580E+00 Diamond 0.3158114E+01 Metallicity 0.7675578E+01 Ellipticity 0.5697152E-02 Gb(Abramov) 0.4202391E+00 Vb(Abramov) -0.6245202E+00 Hb(Abramov) -0.2042811E+00 Ex_ueg -0.1134994E+00 Ec_ueg -0.1481641E-01 Delta_ex -0.1050826E+00 Delta_ec 0.1913395E-01 Delta_et -0.2660333E+00 Pxc 0.7660385E+01 Qxc -0.5491948E+01 3,-1 55 3 -1 -0.801642 0.284102 0.220360 Rho 0.2026712E+00 |GRAD(Rho)| 0.4134394E-15 GRAD(Rho)x -0.3419088E-15 GRAD(Rho)y -0.1514825E-15 GRAD(Rho)z -0.1763053E-15 Laplacian 0.7153267E+00 (-1/4)Del**2(Rho)) -0.1788317E+00 Diamond 0.2289077E+01 Metallicity 0.6736415E+01 Ellipticity 0.2629985E-01 Gb(Abramov) 0.3200019E+00 Vb(Abramov) -0.4611721E+00 Hb(Abramov) -0.1411702E+00 Ex_ueg -0.8792408E-01 Ec_ueg -0.1189697E-01 Delta_ex -0.8422709E-01 Delta_ec 0.1925899E-01 Delta_et -0.2737572E+00 Pxc 0.7390458E+01 Qxc -0.4373391E+01 3,-1 56 3 -1 -0.614853 1.114644 0.809345 Rho 0.1851326E+00 |GRAD(Rho)| 0.1974921E-15 GRAD(Rho)x -0.8411157E-16 GRAD(Rho)y 0.3720948E-16 GRAD(Rho)z -0.1747679E-15 Laplacian 0.5101988E+00 (-1/4)Del**2(Rho)) -0.1275497E+00 Diamond 0.1540209E+01 Metallicity 0.8122289E+01 Ellipticity 0.8399876E-01 Gb(Abramov) 0.2576991E+00 Vb(Abramov) -0.3878485E+00 Hb(Abramov) -0.1301494E+00 Ex_ueg -0.7792836E-01 Ec_ueg -0.1072929E-01 Delta_ex -0.5931317E-01 Delta_ec 0.1507170E-01 Delta_et -0.2144671E+00 Pxc 0.7263139E+01 Qxc -0.3935400E+01 3,-1 57 3 -1 0.392919 1.440964 -3.168783 Rho 0.2338499E+00 |GRAD(Rho)| 0.1080421E-10 GRAD(Rho)x 0.2901602E-11 GRAD(Rho)y -0.8838057E-11 GRAD(Rho)z -0.5495496E-11 Laplacian 0.8236763E+00 (-1/4)Del**2(Rho)) -0.2059191E+00 Diamond 0.2862558E+01 Metallicity 0.7425949E+01 Ellipticity 0.1995804E-02 Gb(Abramov) 0.3921368E+00 Vb(Abramov) -0.5783546E+00 Hb(Abramov) -0.1862177E+00 Ex_ueg -0.1064065E+00 Ec_ueg -0.1401501E-01 Delta_ex -0.9906059E-01 Delta_ec 0.1871967E-01 Delta_et -0.2606891E+00 Pxc 0.7592321E+01 Qxc -0.5291793E+01 3,-1 58 3 -1 0.382832 1.659641 -1.586376 Rho 0.4045976E-01 |GRAD(Rho)| 0.2451608E-15 GRAD(Rho)x 0.3627101E-16 GRAD(Rho)y -0.1004263E-15 GRAD(Rho)z 0.2206870E-15 Laplacian 0.1680948E+00 (-1/4)Del**2(Rho)) -0.4202369E-01 Diamond 0.6569378E-01 Metallicity 0.1954780E+01 Ellipticity 0.8863312E-01 Gb(Abramov) 0.4170697E-01 Vb(Abramov) -0.4139025E-01 Hb(Abramov) 0.3167188E-03 Ex_ueg -0.1025848E-01 Ec_ueg -0.1894743E-02 Delta_ex -0.1322601E-01 Delta_ec 0.5199212E-02 Delta_et -0.5185297E-01 Pxc 0.5414178E+01 Qxc -0.2543849E+01 3,-1 59 3 -1 -0.042061 2.838683 -3.341338 Rho 0.2309113E+00 |GRAD(Rho)| 0.1933094E-10 GRAD(Rho)x -0.3975040E-11 GRAD(Rho)y 0.1331895E-10 GRAD(Rho)z -0.1343465E-10 Laplacian 0.8412145E+00 (-1/4)Del**2(Rho)) -0.2103036E+00 Diamond 0.2839605E+01 Metallicity 0.7119482E+01 Ellipticity 0.1882108E-01 Gb(Abramov) 0.3897446E+00 Vb(Abramov) -0.5691855E+00 Hb(Abramov) -0.1794409E+00 Ex_ueg -0.1046274E+00 Ec_ueg -0.1381310E-01 Delta_ex -0.1006158E+00 Delta_ec 0.1879041E-01 Delta_et -0.2598668E+00 Pxc 0.7574503E+01 Qxc -0.5354634E+01 3,-1 60 3 -1 1.918599 -1.112971 2.682218 Rho 0.1192228E+00 |GRAD(Rho)| 0.9766813E-13 GRAD(Rho)x 0.5805985E-13 GRAD(Rho)y 0.5771404E-13 GRAD(Rho)z -0.5326544E-13 Laplacian 0.4593744E+00 (-1/4)Del**2(Rho)) -0.1148436E+00 Diamond 0.7113721E+00 Metallicity 0.4332232E+01 Ellipticity 0.4180285E-01 Gb(Abramov) 0.1594839E+00 Vb(Abramov) -0.2041242E+00 Hb(Abramov) -0.4464031E-01 Ex_ueg -0.4333751E-01 Ec_ueg -0.6503545E-02 Delta_ex -0.4673202E-01 Delta_ec 0.1243672E-01 Delta_et -0.1598637E+00 Pxc 0.6663675E+01 Qxc -0.3757585E+01 3,-1 61 3 -1 0.711418 -2.182610 2.772332 Rho 0.1521081E+00 |GRAD(Rho)| 0.4451434E-15 GRAD(Rho)x -0.3740226E-15 GRAD(Rho)y -0.2342012E-15 GRAD(Rho)z -0.5839106E-16 Laplacian 0.5765748E+00 (-1/4)Del**2(Rho)) -0.1441437E+00 Diamond 0.1192555E+01 Metallicity 0.5180179E+01 Ellipticity 0.4639392E-01 Gb(Abramov) 0.2205441E+00 Vb(Abramov) -0.2969446E+00 Hb(Abramov) -0.7640045E-01 Ex_ueg -0.5996827E-01 Ec_ueg -0.8578599E-02 Delta_ex -0.6217446E-01 Delta_ec 0.1465469E-01 Delta_et -0.1956385E+00 Pxc 0.6990450E+01 Qxc -0.4242633E+01 3,-1 62 3 -1 2.501639 1.770011 0.600495 Rho 0.1371445E+00 |GRAD(Rho)| 0.2550441E-15 GRAD(Rho)x -0.1686612E-16 GRAD(Rho)y 0.7304812E-17 GRAD(Rho)z -0.2543809E-15 Laplacian 0.5589030E+00 (-1/4)Del**2(Rho)) -0.1397257E+00 Diamond 0.1014116E+01 Metallicity 0.4496839E+01 Ellipticity 0.1164724E-01 Gb(Abramov) 0.1978712E+00 Vb(Abramov) -0.2560166E+00 Hb(Abramov) -0.5814545E-01 Ex_ueg -0.5223435E-01 Ec_ueg -0.7625726E-02 Delta_ex -0.5868825E-01 Delta_ec 0.1443704E-01 Delta_et -0.1895583E+00 Pxc 0.6849755E+01 Qxc -0.4065118E+01 3,-1 63 3 -1 3.266723 1.609548 -0.715833 Rho 0.2345139E+00 |GRAD(Rho)| 0.3512734E-14 GRAD(Rho)x -0.3270225E-14 GRAD(Rho)y 0.1041105E-14 GRAD(Rho)z 0.7490211E-15 Laplacian 0.8232067E+00 (-1/4)Del**2(Rho)) -0.2058017E+00 Diamond 0.2873255E+01 Metallicity 0.7465382E+01 Ellipticity 0.1058797E-01 Gb(Abramov) 0.3932658E+00 Vb(Abramov) -0.5807300E+00 Hb(Abramov) -0.1874641E+00 Ex_ueg -0.1068095E+00 Ec_ueg -0.1406070E-01 Delta_ex -0.9909101E-01 Delta_ec 0.1871862E-01 Delta_et -0.2608161E+00 Pxc 0.7596314E+01 Qxc -0.5293712E+01 3,-1 64 3 -1 2.364653 0.665567 1.923151 Rho 0.1325073E+00 |GRAD(Rho)| 0.7133508E-13 GRAD(Rho)x 0.8574360E-15 GRAD(Rho)y -0.4099761E-14 GRAD(Rho)z 0.7121201E-13 Laplacian 0.5425301E+00 (-1/4)Del**2(Rho)) -0.1356325E+00 Diamond 0.9438841E+00 Metallicity 0.4374441E+01 Ellipticity 0.2419442E-02 Gb(Abramov) 0.1893078E+00 Vb(Abramov) -0.2429830E+00 Hb(Abramov) -0.5367524E-01 Ex_ueg -0.4989285E-01 Ec_ueg -0.7333321E-02 Delta_ex -0.5648787E-01 Delta_ec 0.1411694E-01 Delta_et -0.1843377E+00 Pxc 0.6803582E+01 Qxc -0.4001424E+01 3,-1 65 3 -1 -1.799108 -3.327813 -1.071917 Rho 0.2421263E+00 |GRAD(Rho)| 0.2509013E-13 GRAD(Rho)x 0.2225439E-13 GRAD(Rho)y 0.7546372E-14 GRAD(Rho)z -0.8792554E-14 Laplacian 0.8975932E+00 (-1/4)Del**2(Rho)) -0.2243983E+00 Diamond 0.3186360E+01 Metallicity 0.7221103E+01 Ellipticity 0.2133603E-01 Gb(Abramov) 0.4196661E+00 Vb(Abramov) -0.6149339E+00 Hb(Abramov) -0.1952678E+00 Ex_ueg -0.1114571E+00 Ec_ueg -0.1458622E-01 Delta_ex -0.1085817E+00 Delta_ec 0.1956954E-01 Delta_et -0.2702257E+00 Pxc 0.7641258E+01 Qxc -0.5548507E+01 3,-1 66 3 -1 -1.302312 -2.566776 0.134633 Rho 0.1508168E+00 |GRAD(Rho)| 0.2694696E-16 GRAD(Rho)x -0.7528429E-17 GRAD(Rho)y -0.2539405E-16 GRAD(Rho)z 0.4960225E-17 Laplacian 0.6386128E+00 (-1/4)Del**2(Rho)) -0.1596532E+00 Diamond 0.1313360E+01 Metallicity 0.4610962E+01 Ellipticity 0.1505405E-02 Gb(Abramov) 0.2291279E+00 Vb(Abramov) -0.2986027E+00 Hb(Abramov) -0.6947475E-01 Ex_ueg -0.5929042E-01 Ec_ueg -0.8495819E-02 Delta_ex -0.6877887E-01 Delta_ec 0.1637090E-01 Delta_et -0.2185341E+00 Pxc 0.6978776E+01 Qxc -0.4201288E+01 3,-1 67 3 -1 -0.781044 2.022043 -2.302817 Rho 0.1290003E+00 |GRAD(Rho)| 0.4739312E-14 GRAD(Rho)x -0.2201418E-14 GRAD(Rho)y 0.3339410E-14 GRAD(Rho)z 0.2542278E-14 Laplacian 0.5274548E+00 (-1/4)Del**2(Rho)) -0.1318637E+00 Diamond 0.8862820E+00 Metallicity 0.4302747E+01 Ellipticity 0.1141039E-01 Gb(Abramov) 0.1824718E+00 Vb(Abramov) -0.2330799E+00 Hb(Abramov) -0.5060812E-01 Ex_ueg -0.4813999E-01 Ec_ueg -0.7113112E-02 Delta_ex -0.5453592E-01 Delta_ec 0.1376386E-01 Delta_et -0.1788643E+00 Pxc 0.6767782E+01 Qxc -0.3962256E+01 3,-1 68 3 -1 2.378456 0.174642 3.355421 Rho 0.2338338E+00 |GRAD(Rho)| 0.3342043E-15 GRAD(Rho)x 0.4040008E-16 GRAD(Rho)y 0.3003240E-15 GRAD(Rho)z -0.1409463E-15 Laplacian 0.8175679E+00 (-1/4)Del**2(Rho)) -0.2043920E+00 Diamond 0.2839302E+01 Metallicity 0.7480570E+01 Ellipticity 0.1970862E-01 Gb(Abramov) 0.3910894E+00 Vb(Abramov) -0.5777868E+00 Hb(Abramov) -0.1866974E+00 Ex_ueg -0.1063967E+00 Ec_ueg -0.1401390E-01 Delta_ex -0.9831432E-01 Delta_ec 0.1856359E-01 Delta_et -0.2584411E+00 Pxc 0.7592223E+01 Qxc -0.5296083E+01 3,-1 69 3 -1 -1.336023 2.335779 0.850404 Rho 0.3310861E+00 |GRAD(Rho)| 0.3248759E-15 GRAD(Rho)x -0.2480206E-15 GRAD(Rho)y 0.1743194E-16 GRAD(Rho)z 0.2091083E-15 Laplacian -0.1778469E+01 (-1/4)Del**2(Rho)) 0.4446174E+00 Diamond 0.6360758E+01 Metallicity -0.6139528E+01 Ellipticity 0.1038610E-01 Gb(Abramov) 0.1585452E+00 Vb(Abramov) -0.7617078E+00 Hb(Abramov) -0.6031626E+00 Ex_ueg -0.1691634E+00 Ec_ueg -0.2096370E-01 Delta_ex 0.1798818E+00 Delta_ec 0.6134622E-01 Delta_et -0.1479340E+01 Pxc 0.8069346E+01 Qxc 0.2932239E+01 3,-1 70 3 -1 0.061009 0.834511 0.075385 Rho 0.2020816E+00 |GRAD(Rho)| 0.5690604E-13 GRAD(Rho)x -0.3687299E-13 GRAD(Rho)y -0.2023195E-13 GRAD(Rho)z 0.3833207E-13 Laplacian 0.7210165E+00 (-1/4)Del**2(Rho)) -0.1802541E+00 Diamond 0.2285237E+01 Metallicity 0.6650881E+01 Ellipticity 0.4435480E-01 Gb(Abramov) 0.3199776E+00 Vb(Abramov) -0.4597010E+00 Hb(Abramov) -0.1397234E+00 Ex_ueg -0.8758318E-01 Ec_ueg -0.1185744E-01 Delta_ex -0.8474185E-01 Delta_ec 0.1925952E-01 Delta_et -0.2731578E+00 Pxc 0.7386350E+01 Qxc -0.4399998E+01 3,-1 71 3 -1 0.964305 2.585276 -2.252144 Rho 0.1489925E+00 |GRAD(Rho)| 0.3730403E-13 GRAD(Rho)x -0.2959606E-13 GRAD(Rho)y -0.1227472E-13 GRAD(Rho)z -0.1910485E-13 Laplacian 0.5529917E+00 (-1/4)Del**2(Rho)) -0.1382479E+00 Diamond 0.1119084E+01 Metallicity 0.5217972E+01 Ellipticity 0.4782104E-01 Gb(Abramov) 0.2123942E+00 Vb(Abramov) -0.2865406E+00 Hb(Abramov) -0.7414633E-01 Ex_ueg -0.5833611E-01 Ec_ueg -0.8379049E-02 Delta_ex -0.5936303E-01 Delta_ec 0.1418842E-01 Delta_et -0.1890048E+00 Pxc 0.6962140E+01 Qxc -0.4183908E+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 32 33 34 35 61 50 42 41 36 60 57 58 71 59 67 53 63 48 62 39 45 52 43 34 65 66 46 31 54 32 37 64 68 40 47 55 70 56 69 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 30 1.893477 2.525158 1.730813 1.917501 1.731798 1.990907 1.727496 2.430754 1.904796 1.731410 1.947645 1.740197 1.726420 2.247699 1.924240 1.986043 1.733298 1.935819 1.732805 2.361542 1.739984 1.903783 1.928169 2.341822 1.735825 1.916861 2.210184 1.937288 1.727844 1.730471 1.547305 1.556413 1.556646 1.605040 0.981788 1.894047 2.526017 1.730875 1.917797 1.731856 1.992079 1.727563 2.432185 1.905444 1.731451 1.948030 1.740206 1.726490 2.249371 1.924787 1.987056 1.733314 1.936565 1.732885 2.362761 1.740001 1.903957 1.928873 2.343303 1.735919 1.917282 2.211535 1.938052 1.727913 1.730506 1.547481 1.556487 1.556783 1.606104 0.982221 23 29 21 23 24 23 21 27 23 24 23 21 21 27 23 23 20 26 21 27 22 23 23 27 21 23 25 23 23 21 21 21 21 21 17 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 Mo O Mo O O Mo O W W O Mo O O O O O P O O O O O O O O O O O O H 2.2656 -0.9429 2.2529 -0.7001 -0.7700 2.2252 -0.6959 2.4189 2.3672 -1.0084 2.2251 -0.7574 -1.0011 -1.0105 -0.9953 -0.6914 2.1664 -0.7751 -0.7665 -0.9588 -0.9411 -0.7024 -1.0133 -0.7153 -0.6955 -0.9924 -0.6990 -0.7075 -0.6915 0.3099 1.9608 1.9452 1.9761 1.9843 1.9666 1.9877 1.9822 2.1073 2.1116 1.9409 1.9866 1.9735 1.8940 1.8926 1.8921 1.8665 2.5449 1.9672 1.9705 1.9374 1.9459 1.9798 1.9374 1.9822 1.9811 1.9309 1.9803 1.9795 1.9817 0.5926 6.1114 4.9683 6.1150 4.6810 4.7675 6.1148 4.6789 6.1010 6.1221 5.0328 6.1146 4.7461 5.0700 5.0801 5.0653 4.7824 7.4712 4.7719 4.7593 4.9939 4.9659 4.6891 5.0455 4.6994 4.6798 5.0343 4.6855 4.6946 4.6760 0.0974 3.6622 0.0294 3.6561 0.0348 0.0359 3.6724 0.0348 3.3460 3.3726 0.0347 3.6737 0.0377 0.0371 0.0379 0.0379 0.0425 0.8175 0.0360 0.0368 0.0274 0.0292 0.0335 0.0304 0.0337 0.0346 0.0272 0.0332 0.0334 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0268 14.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 28 29 30 Mo O Mo O O Mo O W W O Mo O O O O O P O O O O O O O O O O O O H 3.114565 -1.190893 3.103308 -0.978121 -0.817295 3.111999 -0.972306 2.453516 2.429932 -0.946538 3.114765 -0.798444 -1.082781 -0.997334 -1.096385 -0.520760 2.039705 -0.812774 -0.801322 -1.225573 -1.191150 -0.978435 -1.097139 -0.988242 -0.969517 -1.106616 -0.973625 -0.983547 -0.969487 0.130493 2.329158 -0.960687 2.320177 -0.737465 -0.706683 2.337535 -0.725025 1.954025 1.926675 -0.744031 2.338195 -0.684858 -0.895819 -0.773512 -0.929988 -0.644790 1.585520 -0.697320 -0.669366 -0.942937 -0.953345 -0.744337 -0.844750 -0.747224 -0.718529 -0.843208 -0.738864 -0.749081 -0.731596 0.392129 2.424075 -1.037009 2.365474 -0.744634 -0.717160 2.495764 -0.755112 2.100834 2.021394 -0.824966 2.483323 -0.712308 -0.935276 -0.829586 -0.980858 -0.655290 1.704548 -0.693816 -0.662945 -1.047107 -1.011130 -0.724796 -0.936937 -0.760957 -0.742716 -0.971688 -0.757239 -0.738844 -0.750585 0.395549 -3.20177935 3.86822376 2.47845276 5.59975662 -4.19879522 -25.57197733 -33.18199528 20.92737954 29.70623707 -16.72858432 -195.3654 226.7509 -75.8191 -197.6615 -5.9031 -247.9982 Apr20-2024 10:14:20 Nodes: 1 Procs: 1 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 0 Apr20-2024 10:14:21 Nodes: 1 Procs: 1 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr20-2024 10:14:22 Nodes: 1 Procs: 1 Apr20-2024 10:14:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 10:14:24 Nodes: 1 Procs: 1 Apr20-2024 10:14:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 10:14:26 Nodes: 1 Procs: 1 Apr20-2024 10:14:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr20-2024 10:14:27 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -9.11374764 -9.11412142 -9.11426045 -9.11429897 -9.11432118 -9.11429580 -9.11423057 -9.11422366 -9.11417973 -9.11413958 -9.11411057 -9.11404982 -9.11394072 -9.11395555 -9.11401205 -9.11387876 -9.11390254 -9.11395787 -9.11390091 -9.11350962 -9.11358225 -9.11375945 -9.11374481 -9.11369017 -9.11372066 -9.11376515 GEOMETRY CONVERGED