ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.05 1.97 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 1.95 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 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.57 0.08 2.02 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 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.69 0.07 3.24 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 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:53 Hydrogen (TZP) c5-41 c5-41 c5-41 c5-41 c5-41 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.46 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 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:53 Nodes: 1 Procs: 1 Jun10-2024 15:28:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:15 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1210.2101999999993 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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.O ADF 2019.304 Jun10-2024 15:28:58 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun10-2024 15:28:45 1 1 Tungsten TZP 4d t21.Mo ADF 2019.304 Jun10-2024 15:28:32 1 1 Molybdenum TZP 3d t21.As ADF 2019.304 Jun10-2024 15:28:20 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun10-2024 15:28:12 1 1 Hydrogen TZP 1 1 -6.74225403 0.46514334 0.00100000 F 0.17292860 0.00066667 F 0.46514334 0.17292860 0.17383028 0.01000000 F 0.05941644 0.00666667 F Cartesian 1210.2101999999993 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3.323080 -2.146111 1.038915 0.194159 2.802780 4.555301 -0.283073 -1.017216 -0.344084 1.488283 0.687726 0.670438 -2.911928 -0.601905 1.028197 2.728695 -0.639000 -2.715790 -1.577298 0.053397 -2.352118 2.178237 -0.332700 3.026829 -0.481829 -0.227623 -0.077082 -0.039612 1.461569 1.931491 -0.131269 2.479921 1 3 -3 -2.877019 2.981030 1.114932 Rho 0.3193429E+03 3,-3 2 3 -3 2.220400 1.239489 -0.401836 Rho 0.3188006E+03 3,-3 3 3 -3 1.132383 -4.275278 0.367506 Rho 0.3193543E+03 3,-3 4 3 -3 -1.497453 -0.788114 1.927715 Rho 0.3192616E+03 3,-3 5 3 -3 1.508755 3.904614 0.541210 Rho 0.3193575E+03 3,-3 6 3 -3 -3.516994 2.662131 -1.534434 Rho 0.3193223E+03 3,-3 7 3 -3 3.389117 -0.671422 1.474165 Rho 0.3193987E+03 3,-3 8 3 -3 -1.177507 -2.691225 -0.051545 Rho 0.3187872E+03 3,-3 9 3 -3 0.398857 -3.513097 -2.213636 Rho 0.3193375E+03 3,-3 10 3 -3 -0.831665 3.103106 -1.064060 Rho 0.3189109E+03 3,-3 11 3 -3 -2.767080 0.322763 -0.194624 Rho 0.3187327E+03 3,-3 12 3 -3 0.812649 -0.976520 0.292894 Rho 0.3189209E+03 3,-3 13 3 -3 -3.836034 -2.160400 1.248199 Rho 0.3193379E+03 3,-3 14 3 -3 -3.463231 -2.023854 -1.458726 Rho 0.3193188E+03 3,-3 15 3 -3 2.457598 -2.141267 -0.995099 Rho 0.3190118E+03 3,-3 16 3 -3 1.669226 3.323080 -2.146111 Rho 0.3193287E+03 3,-3 17 3 -3 1.038915 0.194159 2.802780 Rho 0.3189436E+03 3,-3 18 3 -3 4.555301 -0.283073 -1.017216 Rho 0.3194693E+03 3,-3 19 3 -3 -0.344084 1.488283 0.687726 Rho 0.3190134E+03 3,-3 20 3 -3 0.670438 -2.911928 -0.601905 Rho 0.4361415E+07 3,-3 21 3 -3 1.028197 2.728695 -0.639000 Rho 0.4361416E+07 3,-3 22 3 -3 -2.715790 -1.577298 0.053397 Rho 0.4361415E+07 3,-3 23 3 -3 -2.352118 2.178237 -0.332700 Rho 0.4361416E+07 3,-3 24 3 -3 3.026829 -0.481829 -0.227623 Rho 0.1240649E+06 3,-3 25 3 -3 -0.077082 -0.039612 1.461569 Rho 0.4276102E+05 3,-3 26 3 -3 1.931491 -0.131269 2.479921 Rho 0.4339967E+00 3,-3 27 3 -1 -3.120162 -1.818607 -0.764230 Rho 0.2390435E+00 |GRAD(Rho)| 0.9799292E-13 GRAD(Rho)x 0.4257770E-13 GRAD(Rho)y 0.2509999E-13 GRAD(Rho)z 0.8461526E-13 Laplacian 0.8944285E+00 (-1/4)Del**2(Rho)) -0.2236071E+00 Diamond 0.3119094E+01 Metallicity 0.7093532E+01 Ellipticity 0.1883964E-01 Gb(Abramov) 0.4134321E+00 Vb(Abramov) -0.6032571E+00 Hb(Abramov) -0.1898250E+00 Ex_ueg -0.1095690E+00 Ec_ueg -0.1437302E-01 Delta_ex -0.1077969E+00 Delta_ec 0.1950426E-01 Delta_et -0.2689101E+00 Pxc 0.7623241E+01 Qxc -0.5526840E+01 3,-1 28 3 -1 -3.324248 -1.893870 0.700616 Rho 0.2440966E+00 |GRAD(Rho)| 0.5257621E-14 GRAD(Rho)x 0.3283344E-14 GRAD(Rho)y 0.1777577E-14 GRAD(Rho)z -0.3701683E-14 Laplacian 0.8571898E+00 (-1/4)Del**2(Rho)) -0.2142975E+00 Diamond 0.3124294E+01 Metallicity 0.7664299E+01 Ellipticity 0.1632913E-02 Gb(Abramov) 0.4166049E+00 Vb(Abramov) -0.6189124E+00 Hb(Abramov) -0.2023075E+00 Ex_ueg -0.1126680E+00 Ec_ueg -0.1472276E-01 Delta_ex -0.1041827E+00 Delta_ec 0.1912205E-01 Delta_et -0.2662846E+00 Pxc 0.7652644E+01 Qxc -0.5448304E+01 3,-1 29 3 -1 -2.048108 -1.148238 0.996016 Rho 0.5139436E-01 |GRAD(Rho)| 0.8588497E-16 GRAD(Rho)x 0.1264112E-16 GRAD(Rho)y 0.5979417E-17 GRAD(Rho)z 0.8473887E-16 Laplacian 0.1921912E+00 (-1/4)Del**2(Rho)) -0.4804780E-01 Diamond 0.9903125E-01 Metallicity 0.2547254E+01 Ellipticity 0.9648169E-02 Gb(Abramov) 0.5243018E-01 Vb(Abramov) -0.5681257E-01 Hb(Abramov) -0.4382388E-02 Ex_ueg -0.1411256E-01 Ec_ueg -0.2492093E-02 Delta_ex -0.1584221E-01 Delta_ec 0.5568999E-02 Delta_et -0.5909809E-01 Pxc 0.5662934E+01 Qxc -0.2844714E+01 3,-1 30 3 -1 -2.981814 2.440696 -0.983011 Rho 0.2406514E+00 |GRAD(Rho)| 0.9673385E-15 GRAD(Rho)x -0.5545152E-15 GRAD(Rho)y 0.2448942E-15 GRAD(Rho)z -0.7538458E-15 Laplacian 0.8947969E+00 (-1/4)Del**2(Rho)) -0.2236992E+00 Diamond 0.3151711E+01 Metallicity 0.7170279E+01 Ellipticity 0.2132246E-01 Gb(Abramov) 0.4164638E+00 Vb(Abramov) -0.6092284E+00 Hb(Abramov) -0.1927646E+00 Ex_ueg -0.1105528E+00 Ec_ueg -0.1448416E-01 Delta_ex -0.1080628E+00 Delta_ec 0.1953055E-01 Delta_et -0.2695804E+00 Pxc 0.7632669E+01 Qxc -0.5533012E+01 3,-1 31 3 -1 -2.637917 2.614657 0.451680 Rho 0.2449981E+00 |GRAD(Rho)| 0.6777867E-15 GRAD(Rho)x -0.1273938E-17 GRAD(Rho)y -0.5063224E-16 GRAD(Rho)z -0.6758916E-15 Laplacian 0.8670440E+00 (-1/4)Del**2(Rho)) -0.2167610E+00 Diamond 0.3170665E+01 Metallicity 0.7623886E+01 Ellipticity 0.4986920E-02 Gb(Abramov) 0.4199342E+00 Vb(Abramov) -0.6231074E+00 Hb(Abramov) -0.2031732E+00 Ex_ueg -0.1132232E+00 Ec_ueg -0.1478530E-01 Delta_ex -0.1054632E+00 Delta_ec 0.1928744E-01 Delta_et -0.2684743E+00 Pxc 0.7657820E+01 Qxc -0.5467976E+01 3,-1 32 3 +1 -1.489406 0.330864 0.593068 Rho 0.1229771E-01 |GRAD(Rho)| 0.4916495E-16 GRAD(Rho)x 0.4537116E-16 GRAD(Rho)y -0.1816478E-16 GRAD(Rho)z -0.5356398E-17 Laplacian 0.4773007E-01 (-1/4)Del**2(Rho)) -0.1193252E-01 Diamond 0.1998900E-02 Metallicity 0.9459359E+00 Ellipticity -0.1568937E+01 Gb(Abramov) 0.9836245E-02 Vb(Abramov) -0.7739972E-02 Hb(Abramov) 0.2096273E-02 Ex_ueg -0.2096449E-02 Ec_ueg -0.4733299E-03 Delta_ex -0.2367237E-02 Delta_ec 0.6300047E-03 Delta_et -0.4744414E-02 Pxc 0.4429149E+01 Qxc -0.3757491E+01 3,+1 33 3 -1 -2.565510 1.187749 -0.255315 Rho 0.1485595E+00 |GRAD(Rho)| 0.8496909E-15 GRAD(Rho)x 0.5512558E-15 GRAD(Rho)y 0.6349088E-15 GRAD(Rho)z 0.1224030E-15 Laplacian 0.6435018E+00 (-1/4)Del**2(Rho)) -0.1608754E+00 Diamond 0.1296778E+01 Metallicity 0.4462357E+01 Ellipticity 0.2377839E-01 Gb(Abramov) 0.2268976E+00 Vb(Abramov) -0.2929197E+00 Hb(Abramov) -0.6602213E-01 Ex_ueg -0.5811021E-01 Ec_ueg -0.8351368E-02 Delta_ex -0.6902059E-01 Delta_ec 0.1650584E-01 Delta_et -0.2197463E+00 Pxc 0.6958167E+01 Qxc -0.4181586E+01 3,-1 34 3 -1 -1.530784 2.658935 -0.708995 Rho 0.1492499E+00 |GRAD(Rho)| 0.2076637E-15 GRAD(Rho)x -0.1429792E-15 GRAD(Rho)y 0.1440634E-15 GRAD(Rho)z 0.4389664E-16 Laplacian 0.5751301E+00 (-1/4)Del**2(Rho)) -0.1437825E+00 Diamond 0.1175737E+01 Metallicity 0.5031574E+01 Ellipticity 0.5064315E-01 Gb(Abramov) 0.2164304E+00 Vb(Abramov) -0.2890783E+00 Hb(Abramov) -0.7264790E-01 Ex_ueg -0.5847055E-01 Ec_ueg -0.8395515E-02 Delta_ex -0.6186032E-01 Delta_ec 0.1491908E-01 Delta_et -0.1991701E+00 Pxc 0.6964498E+01 Qxc -0.4146389E+01 3,-1 35 3 -1 -1.319111 1.789471 0.199070 Rho 0.5156866E-01 |GRAD(Rho)| 0.3903116E-16 GRAD(Rho)x 0.3210340E-16 GRAD(Rho)y 0.1302715E-16 GRAD(Rho)z -0.1797489E-16 Laplacian 0.2043141E+00 (-1/4)Del**2(Rho)) -0.5107852E-01 Diamond 0.1071552E+00 Metallicity 0.2409672E+01 Ellipticity 0.1720690E-01 Gb(Abramov) 0.5456610E-01 Vb(Abramov) -0.5805367E-01 Hb(Abramov) -0.3487576E-02 Ex_ueg -0.1417641E-01 Ec_ueg -0.2501766E-02 Delta_ex -0.1691352E-01 Delta_ec 0.6022874E-02 Delta_et -0.6400330E-01 Pxc 0.5666562E+01 Qxc -0.2808214E+01 3,-1 36 3 +1 -0.680913 -1.432600 0.613192 Rho 0.1274924E-01 |GRAD(Rho)| 0.2317196E-12 GRAD(Rho)x 0.6091886E-13 GRAD(Rho)y 0.1790141E-12 GRAD(Rho)z 0.1339284E-12 Laplacian 0.5170481E-01 (-1/4)Del**2(Rho)) -0.1292620E-01 Diamond 0.2036658E-02 Metallicity 0.9273053E+00 Ellipticity -0.1391854E+01 Gb(Abramov) 0.1061522E-01 Vb(Abramov) -0.8304246E-02 Hb(Abramov) 0.2310978E-02 Ex_ueg -0.2199703E-02 Ec_ueg -0.4942661E-03 Delta_ex -0.2525320E-02 Delta_ec 0.5689576E-03 Delta_et -0.4405602E-02 Pxc 0.4450444E+01 Qxc -0.4438503E+01 3,+1 37 3 +1 1.012899 0.638606 0.288496 Rho 0.1145096E-01 |GRAD(Rho)| 0.7482861E-17 GRAD(Rho)x 0.3345648E-18 GRAD(Rho)y -0.4971197E-17 GRAD(Rho)z 0.5582874E-17 Laplacian 0.4663140E-01 (-1/4)Del**2(Rho)) -0.1165785E-01 Diamond 0.1710837E-02 Metallicity 0.8596819E+00 Ellipticity -0.1425850E+01 Gb(Abramov) 0.9442241E-02 Vb(Abramov) -0.7226631E-02 Hb(Abramov) 0.2215610E-02 Ex_ueg -0.1906225E-02 Ec_ueg -0.4342830E-03 Delta_ex -0.2251285E-02 Delta_ec 0.5824873E-03 Delta_et -0.4335765E-02 Pxc 0.4389361E+01 Qxc -0.3864952E+01 3,+1 38 3 -1 -1.887355 -2.158836 -0.006140 Rho 0.1532625E+00 |GRAD(Rho)| 0.4036462E-15 GRAD(Rho)x 0.3556996E-15 GRAD(Rho)y -0.1399298E-15 GRAD(Rho)z -0.1297214E-15 Laplacian 0.6322443E+00 (-1/4)Del**2(Rho)) -0.1580611E+00 Diamond 0.1321437E+01 Metallicity 0.4783964E+01 Ellipticity 0.6943133E-02 Gb(Abramov) 0.2314005E+00 Vb(Abramov) -0.3047399E+00 Hb(Abramov) -0.7333940E-01 Ex_ueg -0.6057584E-01 Ec_ueg -0.8652685E-02 Delta_ex -0.6832204E-01 Delta_ec 0.1607067E-01 Delta_et -0.2148386E+00 Pxc 0.7000815E+01 Qxc -0.4251351E+01 3,-1 39 3 -1 -0.767914 -0.402891 1.684719 Rho 0.1982901E+00 |GRAD(Rho)| 0.3195655E-12 GRAD(Rho)x 0.2694858E-12 GRAD(Rho)y 0.1515142E-12 GRAD(Rho)z -0.8088842E-13 Laplacian 0.5267741E+00 (-1/4)Del**2(Rho)) -0.1316935E+00 Diamond 0.1478599E+01 Metallicity 0.8820443E+01 Ellipticity 0.2041068E-01 Gb(Abramov) 0.2813949E+00 Vb(Abramov) -0.4310962E+00 Hb(Abramov) -0.1497014E+00 Ex_ueg -0.8539905E-01 Ec_ueg -0.1160367E-01 Delta_ex -0.6056754E-01 Delta_ec 0.1225868E-01 Delta_et -0.1678332E+00 Pxc 0.7359659E+01 Qxc -0.4940789E+01 3,-1 40 3 +1 1.799440 -0.457778 1.417830 Rho 0.1114805E-01 |GRAD(Rho)| 0.3959725E-17 GRAD(Rho)x 0.3910324E-17 GRAD(Rho)y -0.3028532E-18 GRAD(Rho)z -0.5450382E-18 Laplacian 0.4501073E-01 (-1/4)Del**2(Rho)) -0.1125268E-01 Diamond 0.1458142E-02 Metallicity 0.8517170E+00 Ellipticity -0.1328029E+01 Gb(Abramov) 0.9099138E-02 Vb(Abramov) -0.6945594E-02 Hb(Abramov) 0.2153544E-02 Ex_ueg -0.1839290E-02 Ec_ueg -0.4203842E-03 Delta_ex -0.2115112E-02 Delta_ec 0.4861789E-03 Delta_et -0.3658421E-02 Pxc 0.4375260E+01 Qxc -0.4350481E+01 3,+1 41 3 -1 -0.310622 -2.777860 -0.311947 Rho 0.1373419E+00 |GRAD(Rho)| 0.4478555E-13 GRAD(Rho)x -0.2661733E-13 GRAD(Rho)y 0.3185944E-13 GRAD(Rho)z -0.1680000E-13 Laplacian 0.5851806E+00 (-1/4)Del**2(Rho)) -0.1462952E+00 Diamond 0.1074163E+01 Metallicity 0.4305219E+01 Ellipticity 0.2853807E-01 Gb(Abramov) 0.2025022E+00 Vb(Abramov) -0.2587093E+00 Hb(Abramov) -0.5620706E-01 Ex_ueg -0.5233465E-01 Ec_ueg -0.7638208E-02 Delta_ex -0.6158703E-01 Delta_ec 0.1532116E-01 Delta_et -0.2016394E+00 Pxc 0.6851692E+01 Qxc -0.4019737E+01 3,-1 42 3 -1 0.033870 2.910775 -0.849322 Rho 0.1417628E+00 |GRAD(Rho)| 0.3989504E-15 GRAD(Rho)x 0.3855965E-15 GRAD(Rho)y 0.2902613E-16 GRAD(Rho)z 0.9815418E-16 Laplacian 0.5486740E+00 (-1/4)Del**2(Rho)) -0.1371685E+00 Diamond 0.1055778E+01 Metallicity 0.4840639E+01 Ellipticity 0.4920836E-01 Gb(Abramov) 0.2021095E+00 Vb(Abramov) -0.2670506E+00 Hb(Abramov) -0.6494103E-01 Ex_ueg -0.5459274E-01 Ec_ueg -0.7918319E-02 Delta_ex -0.5829370E-01 Delta_ec 0.1443875E-01 Delta_et -0.1913373E+00 Pxc 0.6894485E+01 Qxc -0.4037308E+01 3,-1 43 3 -1 0.335603 2.055972 0.053519 Rho 0.6195203E-01 |GRAD(Rho)| 0.3845146E-15 GRAD(Rho)x -0.2224969E-15 GRAD(Rho)y -0.2313628E-15 GRAD(Rho)z 0.2117023E-15 Laplacian 0.2481482E+00 (-1/4)Del**2(Rho)) -0.6203704E-01 Diamond 0.1666350E+00 Metallicity 0.2693568E+01 Ellipticity 0.2523532E-01 Gb(Abramov) 0.6920819E-01 Vb(Abramov) -0.7637934E-01 Hb(Abramov) -0.7171151E-02 Ex_ueg -0.1810474E-01 Ec_ueg -0.3085474E-02 Delta_ex -0.2151192E-01 Delta_ec 0.7282722E-02 Delta_et -0.8108555E-01 Pxc 0.5867735E+01 Qxc -0.2953829E+01 3,-1 44 3 -1 0.346518 -0.496027 0.900522 Rho 0.1667354E+00 |GRAD(Rho)| 0.1228373E-13 GRAD(Rho)x -0.5983061E-14 GRAD(Rho)y 0.6807055E-14 GRAD(Rho)z 0.8291978E-14 Laplacian 0.4294100E+00 (-1/4)Del**2(Rho)) -0.1073525E+00 Diamond 0.1007476E+01 Metallicity 0.8105643E+01 Ellipticity 0.2490389E-01 Gb(Abramov) 0.2165952E+00 Vb(Abramov) -0.3258379E+00 Hb(Abramov) -0.1092427E+00 Ex_ueg -0.6777803E-01 Ec_ueg -0.9523293E-02 Delta_ex -0.4750578E-01 Delta_ec 0.1090778E-01 Delta_et -0.1480145E+00 Pxc 0.7117079E+01 Qxc -0.4355218E+01 3,-1 45 3 -1 0.469595 0.068632 2.097400 Rho 0.1641655E+00 |GRAD(Rho)| 0.8790051E-15 GRAD(Rho)x -0.5655199E-15 GRAD(Rho)y -0.9540979E-16 GRAD(Rho)z -0.6661338E-15 Laplacian 0.3690984E+00 (-1/4)Del**2(Rho)) -0.9227460E-01 Diamond 0.8779822E+00 Metallicity 0.9189124E+01 Ellipticity 0.7317919E-01 Gb(Abramov) 0.2028369E+00 Vb(Abramov) -0.3133991E+00 Hb(Abramov) -0.1105623E+00 Ex_ueg -0.6638871E-01 Ec_ueg -0.9356392E-02 Delta_ex -0.4092413E-01 Delta_ec 0.9854361E-02 Delta_et -0.1345799E+00 Pxc 0.7095546E+01 Qxc -0.4152896E+01 3,-1 46 3 -1 0.921176 -3.652152 -0.077077 Rho 0.2455816E+00 |GRAD(Rho)| 0.1352797E-14 GRAD(Rho)x -0.4408908E-15 GRAD(Rho)y 0.1005598E-14 GRAD(Rho)z -0.7902208E-15 Laplacian 0.8733883E+00 (-1/4)Del**2(Rho)) -0.2183471E+00 Diamond 0.3196201E+01 Metallicity 0.7598573E+01 Ellipticity 0.2164774E-01 Gb(Abramov) 0.4220857E+00 Vb(Abramov) -0.6258244E+00 Hb(Abramov) -0.2037387E+00 Ex_ueg -0.1135828E+00 Ec_ueg -0.1482580E-01 Delta_ex -0.1062658E+00 Delta_ec 0.1935193E-01 Delta_et -0.2691117E+00 Pxc 0.7661159E+01 Qxc -0.5491222E+01 3,-1 47 3 -1 0.523773 -3.235831 -1.476096 Rho 0.2416912E+00 |GRAD(Rho)| 0.3115440E-15 GRAD(Rho)x -0.2795886E-16 GRAD(Rho)y 0.1169041E-15 GRAD(Rho)z -0.2874220E-15 Laplacian 0.8828003E+00 (-1/4)Del**2(Rho)) -0.2207001E+00 Diamond 0.3151956E+01 Metallicity 0.7320131E+01 Ellipticity 0.3040314E-01 Gb(Abramov) 0.4163923E+00 Vb(Abramov) -0.6120845E+00 Hb(Abramov) -0.1956922E+00 Ex_ueg -0.1111901E+00 Ec_ueg -0.1455610E-01 Delta_ex -0.1068732E+00 Delta_ec 0.1949170E-01 Delta_et -0.2701927E+00 Pxc 0.7638730E+01 Qxc -0.5483011E+01 3,-1 48 3 -1 0.723307 -1.902427 -0.115176 Rho 0.8496323E-01 |GRAD(Rho)| 0.2271942E-15 GRAD(Rho)x -0.2421794E-16 GRAD(Rho)y -0.2138013E-15 GRAD(Rho)z -0.7293631E-16 Laplacian 0.3549685E+00 (-1/4)Del**2(Rho)) -0.8874212E-01 Diamond 0.3584090E+00 Metallicity 0.3187683E+01 Ellipticity 0.7912239E-01 Gb(Abramov) 0.1063084E+00 Vb(Abramov) -0.1238746E+00 Hb(Abramov) -0.1756625E-01 Ex_ueg -0.2758628E-01 Ec_ueg -0.4423572E-02 Delta_ex -0.3322978E-01 Delta_ec 0.1009316E-01 Delta_et -0.1210513E+00 Pxc 0.6236199E+01 Qxc -0.3292306E+01 3,-1 49 3 -1 1.730872 -0.060024 2.546619 Rho 0.3127554E+00 |GRAD(Rho)| 0.5441945E-15 GRAD(Rho)x 0.1342111E-15 GRAD(Rho)y 0.6193336E-16 GRAD(Rho)z 0.5237359E-15 Laplacian -0.1608545E+01 (-1/4)Del**2(Rho)) 0.4021363E+00 Diamond 0.5500072E+01 Metallicity -0.6173353E+01 Ellipticity 0.1702328E-01 Gb(Abramov) 0.1456640E+00 Vb(Abramov) -0.6934644E+00 Hb(Abramov) -0.5478004E+00 Ex_ueg -0.1567923E+00 Ec_ueg -0.1961371E-01 Delta_ex 0.1586328E+00 Delta_ec 0.5632926E-01 Delta_et -0.1323855E+01 Pxc 0.7994016E+01 Qxc 0.2816169E+01 3,-1 50 3 -1 1.653445 1.928157 -0.511663 Rho 0.1430499E+00 |GRAD(Rho)| 0.2264480E-15 GRAD(Rho)x 0.1899793E-15 GRAD(Rho)y -0.9440690E-16 GRAD(Rho)z 0.7920774E-16 Laplacian 0.6150924E+00 (-1/4)Del**2(Rho)) -0.1537731E+00 Diamond 0.1188223E+01 Metallicity 0.4383479E+01 Ellipticity 0.2250276E-02 Gb(Abramov) 0.2148589E+00 Vb(Abramov) -0.2759447E+00 Hb(Abramov) -0.6108582E-01 Ex_ueg -0.5525462E-01 Ec_ueg -0.8000105E-02 Delta_ex -0.6540610E-01 Delta_ec 0.1599434E-01 Delta_et -0.2119148E+00 Pxc 0.6906737E+01 Qxc -0.4089328E+01 3,-1 51 3 +1 1.819542 -1.315250 -0.265029 Rho 0.3603471E-01 |GRAD(Rho)| 0.3561327E-12 GRAD(Rho)x 0.1935772E-12 GRAD(Rho)y 0.2908537E-12 GRAD(Rho)z 0.6901111E-13 Laplacian 0.1536370E+00 (-1/4)Del**2(Rho)) -0.3840926E-01 Diamond 0.2867450E-01 Metallicity 0.1763270E+01 Ellipticity -0.2527078E+01 Gb(Abramov) 0.3689382E-01 Vb(Abramov) -0.3537839E-01 Hb(Abramov) 0.1515436E-02 Ex_ueg -0.8790489E-02 Ec_ueg -0.1658883E-02 Delta_ex -0.1024133E-01 Delta_ec 0.2060980E-02 Delta_et -0.1978782E-01 Pxc 0.5299040E+01 Qxc -0.4969157E+01 3,+1 52 3 -1 1.877669 -0.719261 0.054893 Rho 0.5264720E-01 |GRAD(Rho)| 0.1671028E-15 GRAD(Rho)x -0.1609388E-15 GRAD(Rho)y -0.1380113E-16 GRAD(Rho)z 0.4279697E-16 Laplacian 0.2211437E+00 (-1/4)Del**2(Rho)) -0.5528594E-01 Diamond 0.1218928E+00 Metallicity 0.2304433E+01 Ellipticity 0.2634091E-01 Gb(Abramov) 0.5809108E-01 Vb(Abramov) -0.6089622E-01 Hb(Abramov) -0.2805141E-02 Ex_ueg -0.1457311E-01 Ec_ueg -0.2561716E-02 Delta_ex -0.1850749E-01 Delta_ec 0.6704764E-02 Delta_et -0.7169419E-01 Pxc 0.5688807E+01 Qxc -0.2760350E+01 3,-1 53 3 -1 2.403891 -0.312217 2.091956 Rho 0.3090274E-01 |GRAD(Rho)| 0.1040369E-15 GRAD(Rho)x -0.7264218E-16 GRAD(Rho)y 0.1224374E-16 GRAD(Rho)z 0.7346354E-16 Laplacian 0.9481329E-01 (-1/4)Del**2(Rho)) -0.2370332E-01 Diamond 0.3781815E-01 Metallicity 0.2211765E+01 Ellipticity 0.3489831E-01 Gb(Abramov) 0.2453991E-01 Vb(Abramov) -0.2537650E-01 Hb(Abramov) -0.8365881E-03 Ex_ueg -0.7162221E-02 Ec_ueg -0.1390265E-02 Delta_ex -0.7979291E-02 Delta_ec 0.4709384E-02 Delta_et -0.4354408E-01 Pxc 0.5151695E+01 Qxc -0.1694338E+01 3,-1 54 3 -1 2.592370 0.422569 -0.320333 Rho 0.1393042E+00 |GRAD(Rho)| 0.1993207E-15 GRAD(Rho)x 0.1020031E-15 GRAD(Rho)y 0.1712362E-15 GRAD(Rho)z -0.1516189E-17 Laplacian 0.5964395E+00 (-1/4)Del**2(Rho)) -0.1491099E+00 Diamond 0.1100609E+01 Metallicity 0.4325009E+01 Ellipticity 0.1950604E-01 Gb(Abramov) 0.2068902E+00 Vb(Abramov) -0.2646705E+00 Hb(Abramov) -0.5778030E-01 Ex_ueg -0.5333397E-01 Ec_ueg -0.7762383E-02 Delta_ex -0.6284505E-01 Delta_ec 0.1530655E-01 Delta_et -0.2013657E+00 Pxc 0.6870824E+01 Qxc -0.4105763E+01 3,-1 55 3 -1 3.218842 -0.582895 0.683038 Rho 0.2210961E+00 |GRAD(Rho)| 0.8515215E-14 GRAD(Rho)x -0.4065907E-14 GRAD(Rho)y -0.6731811E-14 GRAD(Rho)z -0.3264966E-14 Laplacian 0.7774739E+00 (-1/4)Del**2(Rho)) -0.1943685E+00 Diamond 0.2525075E+01 Metallicity 0.7165216E+01 Ellipticity 0.1387671E-01 Gb(Abramov) 0.3616943E+00 Vb(Abramov) -0.5290202E+00 Hb(Abramov) -0.1673258E+00 Ex_ueg -0.9874003E-01 Ec_ueg -0.1314214E-01 Delta_ex -0.9215348E-01 Delta_ec 0.1794870E-01 Delta_et -0.2491345E+00 Pxc 0.7513238E+01 Qxc -0.5134269E+01 3,-1 56 3 -1 3.843503 -0.376503 -0.650428 Rho 0.2303918E+00 |GRAD(Rho)| 0.1684633E-15 GRAD(Rho)x -0.1037581E-15 GRAD(Rho)y -0.3721524E-16 GRAD(Rho)z 0.1273938E-15 Laplacian 0.8538732E+00 (-1/4)Del**2(Rho)) -0.2134683E+00 Diamond 0.2858495E+01 Metallicity 0.6987658E+01 Ellipticity 0.1463187E-01 Gb(Abramov) 0.3909194E+00 Vb(Abramov) -0.5683706E+00 Hb(Abramov) -0.1774511E+00 Ex_ueg -0.1043137E+00 Ec_ueg -0.1377746E-01 Delta_ex -0.1019799E+00 Delta_ec 0.1892469E-01 Delta_et -0.2610229E+00 Pxc 0.7571329E+01 Qxc -0.5388721E+01 3,-1 57 3 -1 -2.734624 -0.564856 -0.073889 Rho 0.1452120E+00 |GRAD(Rho)| 0.1467442E-15 GRAD(Rho)x 0.6565098E-16 GRAD(Rho)y -0.1214577E-15 GRAD(Rho)z 0.4971745E-16 Laplacian 0.6217193E+00 (-1/4)Del**2(Rho)) -0.1554298E+00 Diamond 0.1223530E+01 Metallicity 0.4446550E+01 Ellipticity 0.1583681E-01 Gb(Abramov) 0.2188076E+00 Vb(Abramov) -0.2821854E+00 Hb(Abramov) -0.6337780E-01 Ex_ueg -0.5637093E-01 Ec_ueg -0.8137723E-02 Delta_ex -0.6635999E-01 Delta_ec 0.1611995E-01 Delta_et -0.2140836E+00 Pxc 0.6927113E+01 Qxc -0.4116636E+01 3,-1 58 3 +1 -0.785376 2.206196 -0.163962 Rho 0.3446376E-01 |GRAD(Rho)| 0.1321470E-15 GRAD(Rho)x -0.2561959E-16 GRAD(Rho)y 0.3832387E-16 GRAD(Rho)z 0.1238456E-15 Laplacian 0.1449413E+00 (-1/4)Del**2(Rho)) -0.3623532E-01 Diamond 0.2930056E-01 Metallicity 0.1735237E+01 Ellipticity -0.4953790E+01 Gb(Abramov) 0.3463636E-01 Vb(Abramov) -0.3303740E-01 Hb(Abramov) 0.1598959E-02 Ex_ueg -0.8283274E-02 Ec_ueg -0.1576069E-02 Delta_ex -0.9815492E-02 Delta_ec 0.2433541E-02 Delta_et -0.2318195E-01 Pxc 0.5255654E+01 Qxc -0.4033419E+01 3,+1 59 3 -1 -0.202631 0.695970 1.086368 Rho 0.1720042E+00 |GRAD(Rho)| 0.1342479E-15 GRAD(Rho)x 0.2775558E-16 GRAD(Rho)y 0.7285839E-16 GRAD(Rho)z 0.1092876E-15 Laplacian 0.4250794E+00 (-1/4)Del**2(Rho)) -0.1062698E+00 Diamond 0.1041879E+01 Metallicity 0.8623987E+01 Ellipticity 0.2482434E-01 Gb(Abramov) 0.2235915E+00 Vb(Abramov) -0.3409132E+00 Hb(Abramov) -0.1173217E+00 Ex_ueg -0.7064862E-01 Ec_ueg -0.9866676E-02 Delta_ex -0.4744624E-01 Delta_ec 0.1081040E-01 Delta_et -0.1475305E+00 Pxc 0.7160327E+01 Qxc -0.4388946E+01 3,-1 60 3 -1 1.373665 3.049828 -1.455309 Rho 0.2407032E+00 |GRAD(Rho)| 0.8860540E-15 GRAD(Rho)x 0.4781332E-15 GRAD(Rho)y 0.2564680E-15 GRAD(Rho)z -0.7005030E-15 Laplacian 0.8976813E+00 (-1/4)Del**2(Rho)) -0.2244203E+00 Diamond 0.3164852E+01 Metallicity 0.7149802E+01 Ellipticity 0.2407152E-01 Gb(Abramov) 0.4170404E+00 Vb(Abramov) -0.6096604E+00 Hb(Abramov) -0.1926200E+00 Ex_ueg -0.1105845E+00 Ec_ueg -0.1448774E-01 Delta_ex -0.1084287E+00 Delta_ec 0.1961273E-01 Delta_et -0.2708081E+00 Pxc 0.7632972E+01 Qxc -0.5528487E+01 3,-1 61 3 -1 1.289655 3.368016 -0.000140 Rho 0.2465762E+00 |GRAD(Rho)| 0.7504981E-15 GRAD(Rho)x -0.1783513E-15 GRAD(Rho)y -0.5050214E-15 GRAD(Rho)z -0.5257296E-15 Laplacian 0.8695338E+00 (-1/4)Del**2(Rho)) -0.2173835E+00 Diamond 0.3204468E+01 Metallicity 0.7683845E+01 Ellipticity 0.7810705E-02 Gb(Abramov) 0.4233124E+00 Vb(Abramov) -0.6292414E+00 Hb(Abramov) -0.2059290E+00 Ex_ueg -0.1141966E+00 Ec_ueg -0.1489489E-01 Delta_ex -0.1059439E+00 Delta_ec 0.1930610E-01 Delta_et -0.2687930E+00 Pxc 0.7666832E+01 Qxc -0.5487583E+01 3,-1 62 3 -1 1.609670 -2.483246 -0.794434 Rho 0.1289943E+00 |GRAD(Rho)| 0.2044042E-15 GRAD(Rho)x 0.1425184E-15 GRAD(Rho)y 0.1117541E-15 GRAD(Rho)z -0.9476605E-16 Laplacian 0.4906669E+00 (-1/4)Del**2(Rho)) -0.1226667E+00 Diamond 0.8425291E+00 Metallicity 0.4624988E+01 Ellipticity 0.5205734E-01 Gb(Abramov) 0.1763332E+00 Vb(Abramov) -0.2299996E+00 Hb(Abramov) -0.5366645E-01 Ex_ueg -0.4813701E-01 Ec_ueg -0.7112736E-02 Delta_ex -0.5095226E-01 Delta_ec 0.1319783E-01 Delta_et -0.1722388E+00 Pxc 0.6767720E+01 Qxc -0.3860654E+01 3,-1 63 3 -1 2.709128 -1.356158 -0.622844 Rho 0.1453252E+00 |GRAD(Rho)| 0.1050154E-12 GRAD(Rho)x -0.8967467E-13 GRAD(Rho)y -0.5034074E-13 GRAD(Rho)z 0.2127194E-13 Laplacian 0.5388186E+00 (-1/4)Del**2(Rho)) -0.1347046E+00 Diamond 0.1057631E+01 Metallicity 0.5137343E+01 Ellipticity 0.6593618E-01 Gb(Abramov) 0.2051404E+00 Vb(Abramov) -0.2755762E+00 Hb(Abramov) -0.7043579E-01 Ex_ueg -0.5642949E-01 Ec_ueg -0.8144931E-02 Delta_ex -0.5748351E-01 Delta_ec 0.1389838E-01 Delta_et -0.1844499E+00 Pxc 0.6928173E+01 Qxc -0.4135987E+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 31 46 41 47 48 62 50 54 61 42 60 43 29 39 38 57 28 27 30 34 33 35 55 53 52 63 56 44 45 59 49 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 26 18 21 24 18 23 25 26 1.736559 1.735475 1.940749 1.741504 2.136983 1.985563 1.922324 1.908825 1.733960 1.944208 1.742295 2.276396 2.370701 1.671825 1.902146 1.916866 1.738536 1.744877 1.742198 1.924071 1.906316 2.355739 1.750223 1.851482 2.327714 1.914884 1.731816 1.742188 1.760382 1.733374 1.003410 1.736636 1.735525 1.941170 1.741516 2.138787 1.986558 1.922570 1.909021 1.734052 1.945010 1.742309 2.278699 2.373790 1.671851 1.902491 1.917009 1.738612 1.744886 1.742214 1.924726 1.906458 2.357740 1.750299 1.860417 2.328932 1.915450 1.731840 1.742308 1.760735 1.733460 1.003742 24 23 25 22 26 23 24 25 23 25 21 27 27 22 25 23 23 22 24 25 25 27 24 25 27 23 23 23 24 22 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 O W O W O O O W O W O Mo O O As O O O O O O O O O O H -0.7789 2.4124 -0.9887 2.4246 -0.7685 -0.8975 -0.7675 2.3727 -0.7788 2.4304 -0.7644 2.2955 -1.0035 -0.7743 2.0788 -1.0024 -1.0179 -1.0603 -0.7825 -0.7758 -0.9514 -0.7733 -0.7021 -0.7007 -1.0378 0.3117 1.9685 2.1092 1.9284 2.1087 1.9686 1.9643 1.9696 2.1131 1.9654 2.1034 1.9799 1.9782 1.9280 1.9671 0.8883 1.9401 1.9233 1.9212 1.9685 1.9638 1.9442 1.9658 1.8977 1.9781 1.9320 0.5531 4.7739 6.1025 5.0334 6.0937 4.7629 4.8968 4.7608 6.1184 4.7778 6.0956 4.7509 6.0930 5.0440 4.7714 1.4906 5.0275 5.0651 5.1052 4.7778 4.7768 4.9758 4.7718 4.7674 4.6895 5.0742 0.1351 0.0365 3.3493 0.0269 3.3463 0.0370 0.0364 0.0371 3.3687 0.0356 3.3438 0.0336 3.6334 0.0315 0.0357 10.5422 0.0348 0.0295 0.0339 0.0361 0.0352 0.0315 0.0356 0.0370 0.0331 0.0316 0.0000 0.0000 14.0265 0.0000 14.0268 0.0000 0.0000 0.0000 14.0271 0.0000 14.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O W O W O O O W O W O Mo O O As O O O O O O O O O O H -0.814544 2.453629 -1.114769 2.456648 -0.805231 -0.993339 -0.801550 2.449347 -0.820304 2.451572 -0.951947 3.126153 -0.972589 -0.815913 2.308373 -0.943910 -0.986027 -1.131240 -0.811086 -0.824834 -1.069262 -0.815485 -0.595414 -0.979732 -1.067862 0.069316 -0.703145 1.943651 -0.844138 1.954626 -0.689402 -0.816299 -0.683834 1.938832 -0.711931 1.940725 -0.752003 2.320613 -0.739781 -0.693135 1.723156 -0.744539 -0.713777 -0.864595 -0.688547 -0.719596 -0.865530 -0.706875 -0.668422 -0.746201 -0.808033 0.338179 -0.711219 2.122504 -0.996702 2.149961 -0.700546 -0.848376 -0.708180 2.068064 -0.717951 2.106735 -0.831731 2.419700 -0.870925 -0.694408 1.806264 -0.826482 -0.877343 -0.991031 -0.667673 -0.722165 -0.940013 -0.725610 -0.758911 -0.712764 -0.877369 0.506171 4.98534227 0.27290613 1.72371727 5.28198036 -20.98603660 -0.52087739 5.95714999 -28.56697600 -0.42444350 49.55301260 -176.5286 200.1561 -50.1531 -181.0966 -6.1738 -213.7959 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:53 Nodes: 1 Procs: 1 Jun10-2024 15:28:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:15 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -6.74225403 -7.18258809 -7.59054520 -7.71245706 -7.77762762 -7.80594272 -7.81593342 -7.82802380 -7.83035878 -7.83384521 -7.83485707 -7.83633409 -7.83675323 -7.83701058 -7.83718619 -7.83747289 -7.83762355 -7.83810081 -7.83897420 -7.83930107 -7.83973791 -7.84001040 -7.84010609 -7.84028925 -7.84036007 -7.84042637 -7.84051942 -7.84065050 -7.84084656 -7.84114210 -7.84131931 -7.84170810 -7.84202471 -7.84274319 -7.84294513 -7.84326952 -7.84389005 -7.84408228 -7.84430176 -7.84471436 -7.84513549 -7.84524270 -7.84538482 -7.84565510 -7.84599851 -7.84632009 -7.84651164 -7.84696191 -7.84733893 -7.84762273 -7.84787723 -7.84795524 -7.84805459 -7.84829329 -7.84852874 -7.84891284 -7.84921592 -7.84976377 -7.85087125 -7.85258804 -7.85352531 -7.85502131 -7.85562178 -7.85603010 -7.85628703 -7.85643490 -7.85648993 -7.85660128 -7.85668927 -7.85674652 -7.85680848 -7.85685161 -7.85688348 -7.85689089 -7.85690153 -7.85690586 -7.85691312 -7.85691854 -7.85692910 -7.85693942 -7.85694350 -7.85694615 -7.85694552 -7.85694643 -7.85694950 -7.85694968 -7.85694997 -7.85697113 -7.85698446 -7.85699273 -7.85698724 -7.85698246 -7.85696388 -7.85695992 -7.85695053 -7.85695500 -7.85697135 -7.85695645 -7.85687358 -7.85687916 -7.85686202 -7.85685606 GEOMETRY CONVERGED