ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:25:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.40 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 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:25:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 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 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 0 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:25:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.40 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 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 0 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 06:25:12 Nodes: 1 Procs: 1 Mar08-2024 06:25:13 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:25:14 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) 0.46 0.02 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 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 0 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 06:25:12 Nodes: 1 Procs: 1 Mar08-2024 06:25:13 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 06:25:14 Nodes: 1 Procs: 1 Mar08-2024 06:25:15 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:25:16 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 607.6146000000002 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AuxInfo=1/1/N:3;7;11;1;2;5;8;9;10;12;6;4/rA:14nOOMoWOWOO1O1O1OO1HH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;s11;/rC:-2.4553,-.6539,-1.0284;-.9635,1.7996,-.2745;-2.6862,1.1498,-.4641;-1.0096,-1.8173,-1.3158;.5004,-.7936,-1.0444;.8115,1.0476,-.5029;-1.0688,-3.3636,-.3328;1.6946,1.9005,-1.6956;1.7406,1.1447,.931;-3.4532,2.032,-1.6686;-3.6201,1.3319,1.0958;-1.0285,-2.3623,-2.92;-.9867,-3.33,.6519;-4.4437,1.8787,1.1477;/R:/0/N:3,11,10,7,12,8,9,1,2,5,4,6/E:(6,7)/CRV:3.1,5.1,6.1,7.1 10 10 CONVERGED -3.51762382 0.00071523 0.00100000 T 0.00021955 0.00066667 T 0.00071523 0.00021955 0.00076061 0.01000000 T 0.00030695 0.00666667 T NOSYM 2 O O Mo W O W O O O O O O H H 15.99491400 15.99491400 97.90540600 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 5233.0021 6595.0946 10450.6997 1 NOSYM 298.15 45.117 34.244 42.192 121.553 0.889 0.889 35.681 37.458 2.981 2.981 38.683 44.645 1260.73 133.32 1460.36 1.257281 -127.514 -111.458 -107.145 -92.212 -25.000 83.647 88.944 98.858 108.935 128.684 131.537 161.464 175.195 196.316 204.155 234.824 240.485 259.460 263.680 328.699 440.135 447.170 458.540 647.560 664.263 683.869 763.950 779.549 814.817 844.598 946.468 1006.451 1016.165 1018.368 3519.104 3525.423 O O Mo W O W O O O O O O H H 0.010 -0.046 0.170 0.004 0.001 -0.000 0.001 -0.006 -0.002 0.026 -0.001 0.000 0.020 0.020 -0.120 -0.001 0.002 0.004 -0.143 -0.002 -0.016 0.009 0.054 0.051 -0.021 -0.042 0.019 0.024 -0.088 -0.077 -0.038 0.084 -0.034 -0.209 0.043 -0.014 0.898 -0.143 -0.099 -0.040 0.086 -0.093 -0.049 -0.108 0.314 -0.004 0.026 -0.103 -0.003 0.008 0.007 -0.037 0.000 0.001 -0.041 0.014 0.031 0.002 -0.006 0.005 0.463 -0.145 -0.199 0.072 -0.051 0.023 -0.046 -0.017 0.039 0.009 -0.157 -0.121 0.007 0.275 -0.022 0.040 0.170 -0.057 -0.556 -0.137 -0.115 0.009 0.287 -0.112 0.024 -0.004 0.042 -0.000 0.101 -0.286 0.005 0.002 -0.011 0.021 -0.005 0.010 0.023 -0.104 0.339 -0.003 0.006 0.000 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0.4361415E+07 3,-3 12 3 -3 0.811536 1.047562 -0.502926 Rho 0.4361412E+07 3,-3 13 3 -3 -0.986749 -3.329960 0.651858 Rho 0.4312374E+00 3,-3 14 3 -3 -4.443684 1.878688 1.147710 Rho 0.4326434E+00 3,-3 15 3 -1 -2.549642 0.198929 -0.760408 Rho 0.1416753E+00 |GRAD(Rho)| 0.1548398E-13 GRAD(Rho)x -0.2702038E-14 GRAD(Rho)y 0.1461803E-13 GRAD(Rho)z 0.4331964E-14 Laplacian 0.5932522E+00 (-1/4)Del**2(Rho)) -0.1483131E+00 Diamond 0.1118743E+01 Metallicity 0.4472296E+01 Ellipticity 0.2385217E-01 Gb(Abramov) 0.2094253E+00 Vb(Abramov) -0.2705376E+00 Hb(Abramov) -0.6111229E-01 Ex_ueg -0.5454778E-01 Ec_ueg -0.7912759E-02 Delta_ex -0.6278431E-01 Delta_ec 0.1519261E-01 Delta_et -0.2004337E+00 Pxc 0.6893649E+01 Qxc -0.4132556E+01 3,-1 16 3 +1 -0.943028 0.146430 -0.766326 Rho 0.9100154E-02 |GRAD(Rho)| 0.3241827E-16 GRAD(Rho)x -0.9512942E-17 GRAD(Rho)y -0.2940863E-16 GRAD(Rho)z -0.9776539E-17 Laplacian 0.3175979E-01 (-1/4)Del**2(Rho)) -0.7939948E-02 Diamond 0.7617361E-03 Metallicity 0.8606305E+00 Ellipticity -0.1345137E+01 Gb(Abramov) 0.6432192E-02 Vb(Abramov) -0.4924437E-02 Hb(Abramov) 0.1507756E-02 Ex_ueg -0.1403191E-02 Ec_ueg -0.3274135E-03 Delta_ex -0.1406567E-02 Delta_ec 0.3303058E-03 Delta_et -0.2383641E-02 Pxc 0.4285683E+01 Qxc -0.4258377E+01 3,+1 17 3 -1 -1.767512 1.480642 -0.369490 Rho 0.1630086E+00 |GRAD(Rho)| 0.6895559E-16 GRAD(Rho)x 0.4610570E-16 GRAD(Rho)y -0.5025277E-16 GRAD(Rho)z 0.1018811E-16 Laplacian 0.6695324E+00 (-1/4)Del**2(Rho)) -0.1673831E+00 Diamond 0.1479624E+01 Metallicity 0.5006402E+01 Ellipticity 0.2051708E-01 Gb(Abramov) 0.2512532E+00 Vb(Abramov) -0.3351234E+00 Hb(Abramov) -0.8387015E-01 Ex_ueg -0.6576564E-01 Ec_ueg -0.9281386E-02 Delta_ex -0.7321908E-01 Delta_ec 0.1632219E-01 Delta_et -0.2188598E+00 Pxc 0.7085756E+01 Qxc -0.4485861E+01 3,-1 18 3 -1 -0.207719 -1.258426 -1.167652 Rho 0.1768833E+00 |GRAD(Rho)| 0.3120415E-13 GRAD(Rho)x 0.5769311E-14 GRAD(Rho)y 0.8701563E-14 GRAD(Rho)z 0.2940573E-13 Laplacian 0.7324533E+00 (-1/4)Del**2(Rho)) -0.1831133E+00 Diamond 0.1810317E+01 Metallicity 0.5243783E+01 Ellipticity 0.2404111E-01 Gb(Abramov) 0.2821100E+00 Vb(Abramov) -0.3811066E+00 Hb(Abramov) -0.9899665E-01 Ex_ueg -0.7333325E-01 Ec_ueg -0.1018611E-01 Delta_ex -0.8195571E-01 Delta_ec 0.1783397E-01 Delta_et -0.2423597E+00 Pxc 0.7199339E+01 Qxc -0.4595484E+01 3,-1 19 3 -1 -1.773693 -1.186349 -1.158103 Rho 0.1621221E+00 |GRAD(Rho)| 0.2152541E-15 GRAD(Rho)x -0.4377466E-16 GRAD(Rho)y 0.2098473E-15 GRAD(Rho)z -0.1954952E-16 Laplacian 0.6731193E+00 (-1/4)Del**2(Rho)) -0.1682798E+00 Diamond 0.1511544E+01 Metallicity 0.4934671E+01 Ellipticity 0.3211160E-01 Gb(Abramov) 0.2505875E+00 Vb(Abramov) -0.3328951E+00 Hb(Abramov) -0.8230765E-01 Ex_ueg -0.6528921E-01 Ec_ueg -0.9223966E-02 Delta_ex -0.7381400E-01 Delta_ec 0.1697304E-01 Delta_et -0.2288590E+00 Pxc 0.7078214E+01 Qxc -0.4348897E+01 3,-1 20 3 -1 -0.137262 1.435558 -0.383964 Rho 0.1361615E+00 |GRAD(Rho)| 0.3711856E-09 GRAD(Rho)x -0.3408347E-09 GRAD(Rho)y 0.1405404E-09 GRAD(Rho)z 0.4311462E-10 Laplacian 0.5848406E+00 (-1/4)Del**2(Rho)) -0.1462101E+00 Diamond 0.1061324E+01 Metallicity 0.4246191E+01 Ellipticity 0.2527481E-01 Gb(Abramov) 0.2009461E+00 Vb(Abramov) -0.2556821E+00 Hb(Abramov) -0.5473598E-01 Ex_ueg -0.5173575E-01 Ec_ueg -0.7563625E-02 Delta_ex -0.6140975E-01 Delta_ec 0.1532110E-01 Delta_et -0.2013207E+00 Pxc 0.6840074E+01 Qxc -0.4008181E+01 3,-1 21 3 -1 0.634182 0.070600 -0.787876 Rho 0.1347984E+00 |GRAD(Rho)| 0.9883079E-15 GRAD(Rho)x 0.3519761E-15 GRAD(Rho)y -0.8774990E-15 GRAD(Rho)z -0.2878557E-15 Laplacian 0.5830338E+00 (-1/4)Del**2(Rho)) -0.1457584E+00 Diamond 0.1046591E+01 Metallicity 0.4188522E+01 Ellipticity 0.2357726E-01 Gb(Abramov) 0.1989244E+00 Vb(Abramov) -0.2520903E+00 Hb(Abramov) -0.5316593E-01 Ex_ueg -0.5104636E-01 Ec_ueg -0.7477616E-02 Delta_ex -0.6108558E-01 Delta_ec 0.1533657E-01 Delta_et -0.2012548E+00 Pxc 0.6826556E+01 Qxc -0.3983001E+01 3,-1 22 3 -1 1.294238 1.512406 -1.149769 Rho 0.2620761E+00 |GRAD(Rho)| 0.1003053E-12 GRAD(Rho)x -0.3530390E-13 GRAD(Rho)y 0.7822844E-14 GRAD(Rho)z -0.9356058E-13 Laplacian 0.9118246E+00 (-1/4)Del**2(Rho)) -0.2279561E+00 Diamond 0.3618338E+01 Metallicity 0.8111123E+01 Ellipticity 0.1429423E-01 Gb(Abramov) 0.4601341E+00 Vb(Abramov) -0.6923121E+00 Hb(Abramov) -0.2321780E+00 Ex_ueg -0.1238668E+00 Ec_ueg -0.1597851E-01 Delta_ex -0.1128975E+00 Delta_ec 0.1989189E-01 Delta_et -0.2774425E+00 Pxc 0.7752089E+01 Qxc -0.5675553E+01 3,-1 23 3 -1 -1.037020 -2.627480 -0.763452 Rho 0.1884788E+00 |GRAD(Rho)| 0.1848154E-15 GRAD(Rho)x -0.6732218E-17 GRAD(Rho)y 0.1589982E-15 GRAD(Rho)z -0.9397322E-16 Laplacian 0.7097820E+00 (-1/4)Del**2(Rho)) -0.1774455E+00 Diamond 0.1925448E+01 Metallicity 0.6015323E+01 Ellipticity 0.1307644E+00 Gb(Abramov) 0.2961957E+00 Vb(Abramov) -0.4149458E+00 Hb(Abramov) -0.1187502E+00 Ex_ueg -0.7981202E-01 Ec_ueg -0.1095074E-01 Delta_ex -0.8093661E-01 Delta_ec 0.1741583E-01 Delta_et -0.2395612E+00 Pxc 0.7288279E+01 Qxc -0.4647303E+01 3,-1 24 3 -1 1.319216 1.102234 0.275900 Rho 0.2622523E+00 |GRAD(Rho)| 0.1247354E-13 GRAD(Rho)x -0.7145163E-14 GRAD(Rho)y -0.8867147E-15 GRAD(Rho)z -0.1018575E-13 Laplacian 0.9109357E+00 (-1/4)Del**2(Rho)) -0.2277339E+00 Diamond 0.3623964E+01 Metallicity 0.8128137E+01 Ellipticity 0.1300589E-01 Gb(Abramov) 0.4603314E+00 Vb(Abramov) -0.6929288E+00 Hb(Abramov) -0.2325975E+00 Ex_ueg -0.1239779E+00 Ec_ueg -0.1599090E-01 Delta_ex -0.1128368E+00 Delta_ec 0.1992095E-01 Delta_et -0.2781067E+00 Pxc 0.7753025E+01 Qxc -0.5664228E+01 3,-1 25 3 -1 -4.265570 1.761426 1.132471 Rho 0.3182956E+00 |GRAD(Rho)| 0.1235881E-14 GRAD(Rho)x -0.2377202E-15 GRAD(Rho)y 0.1196074E-14 GRAD(Rho)z -0.2007407E-15 Laplacian -0.1789169E+01 (-1/4)Del**2(Rho)) 0.4472922E+00 Diamond 0.6244054E+01 Metallicity -0.5714957E+01 Ellipticity 0.3148422E-02 Gb(Abramov) 0.1278478E+00 Vb(Abramov) -0.7029877E+00 Hb(Abramov) -0.5751400E+00 Ex_ueg -0.1605065E+00 Ec_ueg -0.2001974E-01 Delta_ex 0.1776834E+00 Delta_ec 0.6262592E-01 Delta_et -0.1482610E+01 Pxc 0.8017411E+01 Qxc 0.2837218E+01 3,-1 26 3 -1 -1.019767 -2.114034 -2.189794 Rho 0.2742877E+00 |GRAD(Rho)| 0.2011976E-15 GRAD(Rho)x 0.2769628E-16 GRAD(Rho)y 0.5052382E-16 GRAD(Rho)z -0.1927711E-15 Laplacian 0.9453035E+00 (-1/4)Del**2(Rho)) -0.2363259E+00 Diamond 0.3951890E+01 Metallicity 0.8440840E+01 Ellipticity 0.5029277E-02 Gb(Abramov) 0.4900154E+00 Vb(Abramov) -0.7437049E+00 Hb(Abramov) -0.2536895E+00 Ex_ueg -0.1316215E+00 Ec_ueg -0.1684150E-01 Delta_ex -0.1184093E+00 Delta_ec 0.2024519E-01 Delta_et -0.2820472E+00 Pxc 0.7815306E+01 Qxc -0.5848760E+01 3,-1 27 3 -1 -1.004075 -3.332380 0.438935 Rho 0.3185766E+00 |GRAD(Rho)| 0.5280318E-15 GRAD(Rho)x -0.1341135E-15 GRAD(Rho)y -0.2071969E-15 GRAD(Rho)z -0.4667982E-15 Laplacian -0.1788514E+01 (-1/4)Del**2(Rho)) 0.4471285E+00 Diamond 0.6167672E+01 Metallicity -0.5725462E+01 Ellipticity 0.5699969E-02 Gb(Abramov) 0.1285839E+00 Vb(Abramov) -0.7042962E+00 Hb(Abramov) -0.5757123E+00 Ex_ueg -0.1606954E+00 Ec_ueg -0.2004038E-01 Delta_ex 0.1779745E+00 Delta_ec 0.6207712E-01 Delta_et -0.1472047E+01 Pxc 0.8018582E+01 Qxc 0.2866991E+01 3,-1 28 3 -1 -3.204439 1.266833 0.345943 Rho 0.1791423E+00 |GRAD(Rho)| 0.2955612E-12 GRAD(Rho)x 0.1815292E-12 GRAD(Rho)y -0.5826654E-13 GRAD(Rho)z -0.2258508E-12 Laplacian 0.6630799E+00 (-1/4)Del**2(Rho)) -0.1657700E+00 Diamond 0.1698811E+01 Metallicity 0.5916216E+01 Ellipticity 0.1127529E+00 Gb(Abramov) 0.2739685E+00 Vb(Abramov) -0.3821670E+00 Hb(Abramov) -0.1081985E+00 Ex_ueg -0.7458459E-01 Ec_ueg -0.1033446E-01 Delta_ex -0.7470383E-01 Delta_ec 0.1657950E-01 Delta_et -0.2270663E+00 Pxc 0.7217074E+01 Qxc -0.4505794E+01 3,-1 29 3 -1 -3.098724 1.624421 -1.112390 Rho 0.2659133E+00 |GRAD(Rho)| 0.1017714E-14 GRAD(Rho)x -0.6703080E-15 GRAD(Rho)y 0.3915596E-15 GRAD(Rho)z -0.6581107E-15 Laplacian 0.9010488E+00 (-1/4)Del**2(Rho)) -0.2252622E+00 Diamond 0.3716150E+01 Metallicity 0.8409401E+01 Ellipticity 0.3245458E-02 Gb(Abramov) 0.4658948E+00 Vb(Abramov) -0.7065275E+00 Hb(Abramov) -0.2406326E+00 Ex_ueg -0.1262909E+00 Ec_ueg -0.1624881E-01 Delta_ex -0.1123507E+00 Delta_ec 0.2021046E-01 Delta_et -0.2851213E+00 Pxc 0.7772317E+01 Qxc -0.5559036E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 17 20 29 28 18 23 26 21 22 24 27 25 1 1 2 2 3 3 4 4 4 5 6 6 7 11 3 4 3 6 10 11 5 7 12 6 8 9 13 14 1.903930 1.877824 1.850885 1.941311 1.678510 1.827231 1.844429 1.833265 1.694338 1.944205 1.711668 1.711347 0.988646 0.989905 1.904268 1.878074 1.851234 1.941560 1.678518 1.828886 1.844666 1.834732 1.694348 1.944446 1.711776 1.711478 0.989044 0.990218 23 23 23 23 21 22 22 22 21 23 21 21 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O Mo W O W O O O O O O H H -0.9249 -0.9147 2.5545 2.6673 -0.9520 2.5122 -0.6460 -0.6578 -0.6554 -0.5216 -0.5932 -0.5963 0.3649 0.3631 1.9507 1.9521 1.9195 2.0554 1.9480 2.0589 1.8964 1.9857 1.9863 2.0135 1.9039 1.9968 0.5497 0.5525 4.9409 4.9284 6.0348 6.0579 4.9670 6.0799 4.7130 4.6303 4.6273 4.4635 4.6563 4.5543 0.0854 0.0844 0.0333 0.0342 3.4912 3.1934 0.0370 3.3237 0.0366 0.0418 0.0419 0.0446 0.0330 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 14.0260 0.0000 14.0253 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 O O Mo W O W O O O O O O H H -0.993998 -1.011002 3.192791 2.555501 -0.861114 2.484561 -0.438994 -0.683102 -0.679088 -0.778547 -0.569840 -0.611447 0.193772 0.200507 -0.739069 -0.750372 2.345575 2.013036 -0.658191 1.996802 -0.547314 -0.530262 -0.523882 -0.477029 -0.635323 -0.435619 0.456520 0.485128 -0.449434 -0.649819 1.286959 1.553411 -0.665674 2.158597 -0.364424 -0.531616 -0.520186 -0.139733 -0.245905 -0.290972 0.433157 0.425638 -18.92843656 -1.80728260 -1.28900830 19.05816160 29.63159020 -18.40137841 -4.06642243 0.19903383 1.12588707 -29.83062403 -89.6484 78.6947 -9.1612 -65.1398 -10.4646 -95.7194 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 0 Mar08-2024 06:25:10 Nodes: 1 Procs: 1 Mar08-2024 06:25:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 06:25:12 Nodes: 1 Procs: 1 Mar08-2024 06:25:13 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 06:25:14 Nodes: 1 Procs: 1 Mar08-2024 06:25:15 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 06:25:16 Nodes: 1 Procs: 24 *** (NO TITLE) *** 2 -3.51631609 -3.51703475 -3.51725906 -3.51749232 -3.51758274 -3.51762030 -3.51761968 -3.51762200 -3.51771055 -3.51762382 GEOMETRY CONVERGED