ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:30:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 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 17:30:51 Nodes: 1 Procs: 1 Mar08-2024 17:30:51 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:30:52 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.05 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 17:30:51 Nodes: 1 Procs: 1 Mar08-2024 17:30:51 Nodes: 1 Procs: 1 0 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:30:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.42 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 17:30:51 Nodes: 1 Procs: 1 Mar08-2024 17:30:51 Nodes: 1 Procs: 1 0 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 17:30:53 Nodes: 1 Procs: 1 Mar08-2024 17:30:54 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:30:55 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 17:30:51 Nodes: 1 Procs: 1 Mar08-2024 17:30:51 Nodes: 1 Procs: 1 0 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 17:30:53 Nodes: 1 Procs: 1 Mar08-2024 17:30:54 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 17:30:55 Nodes: 1 Procs: 1 Mar08-2024 17:30:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 17:30:57 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 519.7145999999999 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AuxInfo=1/1/N:6;4;7;1;2;5;8;9;10;11;12;3/rA:13nOOWMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4702,-.6985,-1.0443;-.9132,1.8263,-.2429;-2.6693,1.146,-.4636;-1.0221,-1.8258,-1.3366;.4814,-.7949,-1.0637;.8229,1.0613,-.5012;-1.0734,-3.3599,-.3025;1.7122,1.9288,-1.6726;1.7418,1.1251,.9363;-3.5138,2.0748,-1.6404;-3.566,1.2801,1.001;-1.049,-2.3967,-2.9279;-1.0076,-3.2422,.677;/R:/0/N:4,6,7,12,8,9,10,11,5,1,2,3/E:(5,6)(7,8)/CRV:4.1,5.1,6.1,7.1,8.1 5 5 -3.55310081 0.00290182 0.00100000 F 0.00082024 0.00066667 F 0.00290182 0.00082024 0.00827518 0.01000000 T 0.00232310 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;4;7;1;2;5;8;9;10;11;12;3/rA:13nOOWMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4708,-.7011,-1.0454;-.9115,1.8271,-.2406;-2.6666,1.1454,-.4656;-1.0219,-1.8272,-1.3375;.4806,-.7943,-1.0652;.8226,1.0619,-.5014;-1.0719,-3.3601,-.3013;1.7095,1.9325,-1.6725;1.742,1.1264,.9359;-3.5129,2.0769,-1.6382;-3.5615,1.2752,1.0001;-1.048,-2.3996,-2.9284;-1.0159,-3.2387,.6785;/R:/0/N:4,6,7,12,8,9,10,11,5,1,2,3/E:(5,6)(7,8)/CRV:4.1,5.1,6.1,7.1,8.1 6 6 -3.55307535 0.00283383 0.00100000 F 0.00086940 0.00066667 F 0.00283383 0.00086940 0.02142419 0.01000000 F 0.00595770 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;4;7;1;2;5;8;9;10;11;12;3/rA:13nOOWMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4728,-.705,-1.0483;-.9099,1.8292,-.2359;-2.6596,1.1431,-.4696;-1.0219,-1.8306,-1.34;.4777,-.7928,-1.0688;.8218,1.0631,-.5019;-1.0679,-3.3602,-.2984;1.7028,1.941,-1.6719;1.7422,1.1303,.9345;-3.51,2.0826,-1.6333;-3.5482,1.2618,.9996;-1.0431,-2.4079,-2.929;-1.0373,-3.2303,.6815;/R:/0/N:4,6,7,12,8,9,10,11,5,1,2,3/E:(5,6)(7,8)/CRV:4.1,5.1,6.1,7.1,8.1 7 7 -3.55296042 0.00232252 0.00100000 F 0.00060907 0.00066667 T 0.00232252 0.00060907 0.00139033 0.01000000 T 0.00068558 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;4;7;1;2;5;8;9;10;11;12;3/rA:13nOOWMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4733,-.7039,-1.0495;-.9107,1.8304,-.2359;-2.6591,1.1429,-.4697;-1.023,-1.8307,-1.3402;.4763,-.7927,-1.0684;.8217,1.063,-.5016;-1.0682,-3.3599,-.2983;1.7027,1.94,-1.6721;1.7421,1.1308,.9346;-3.5098,2.0837,-1.6328;-3.5471,1.2605,.9996;-1.0419,-2.4089,-2.9288;-1.036,-3.2306,.6817;/R:/0/N:4,6,7,12,8,9,10,11,5,1,2,3/E:(5,6)(7,8)/CRV:4.1,5.1,6.1,7.1,8.1 8 8 -3.55296176 0.00129693 0.00100000 F 0.00031839 0.00066667 T 0.00129693 0.00031839 0.00328698 0.01000000 T 0.00147665 0.00666667 T Cartesian 519.7145999999999 AuxInfo=1/1/N:6;4;7;1;2;5;8;9;10;11;12;3/rA:13nOOWMoOMoOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4746,-.7026,-1.0528;-.9106,1.8333,-.2359;-2.6578,1.1425,-.4705;-1.0252,-1.8308,-1.3408;.4731,-.7921,-1.0672;.8215,1.0629,-.5009;-1.0688,-3.3592,-.2977;1.7031,1.9376,-1.6726;1.742,1.1319,.9352;-3.5102,2.0854,-1.6309;-3.5454,1.2574,.9993;-1.0399,-2.4107,-2.9289;-1.0335,-3.2309,.6822;/R:/0/N:4,6,7,12,8,9,10,11,5,1,2,3/E:(5,6)(7,8)/CRV:4.1,5.1,6.1,7.1,8.1 9 9 CONVERGED -3.55293576 0.00058757 0.00100000 T 0.00016028 0.00066667 T 0.00058757 0.00016028 0.00236838 0.01000000 T 0.00060812 0.00666667 T NOSYM 1 O O W Mo O Mo O O O O O O H 15.99491400 15.99491400 183.95093200 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 4787.1669 5684.7692 9129.0594 1 NOSYM 298.15 44.659 33.874 39.701 118.234 0.889 0.889 29.752 31.530 2.981 2.981 37.412 43.374 995.17 116.67 1162.28 1.012145 -100.615 -86.361 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0.1374517E+01 Metallicity 0.4763100E+01 Ellipticity 0.1931988E-01 Gb(Abramov) 0.2377804E+00 Vb(Abramov) -0.3127552E+00 Hb(Abramov) -0.7497473E-01 Ex_ueg -0.6180970E-01 Ec_ueg -0.8802816E-02 Delta_ex -0.7052622E-01 Delta_ec 0.1629531E-01 Delta_et -0.2178181E+00 Pxc 0.7021582E+01 Qxc -0.4328006E+01 3,-1 16 3 -1 -2.547611 0.162772 -0.776904 Rho 0.1358717E+00 |GRAD(Rho)| 0.1051075E-15 GRAD(Rho)x -0.3693402E-16 GRAD(Rho)y 0.9722583E-16 GRAD(Rho)z -0.1518561E-16 Laplacian 0.5807064E+00 (-1/4)Del**2(Rho)) -0.1451766E+00 Diamond 0.1051819E+01 Metallicity 0.4261265E+01 Ellipticity 0.2507433E-01 Gb(Abramov) 0.1998904E+00 Vb(Abramov) -0.2546042E+00 Hb(Abramov) -0.5471378E-01 Ex_ueg -0.5158902E-01 Ec_ueg -0.7545332E-02 Delta_ex -0.6095204E-01 Delta_ec 0.1523461E-01 Delta_et -0.2001448E+00 Pxc 0.6837210E+01 Qxc -0.4000893E+01 3,-1 17 3 -1 0.625100 0.089075 -0.795352 Rho 0.1191290E+00 |GRAD(Rho)| 0.1802898E-14 GRAD(Rho)x -0.9328272E-15 GRAD(Rho)y -0.1485398E-14 GRAD(Rho)z -0.4169774E-15 Laplacian 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GRAD(Rho)y -0.5412337E-15 GRAD(Rho)z 0.5490400E-15 Laplacian 0.8394056E+00 (-1/4)Del**2(Rho)) -0.2098514E+00 Diamond 0.3144579E+01 Metallicity 0.7977297E+01 Ellipticity 0.4321982E-02 Gb(Abramov) 0.4189087E+00 Vb(Abramov) -0.6279661E+00 Hb(Abramov) -0.2090573E+00 Ex_ueg -0.1143993E+00 Ec_ueg -0.1491769E-01 Delta_ex -0.1025453E+00 Delta_ec 0.1905242E-01 Delta_et -0.2671819E+00 Pxc 0.7668698E+01 Qxc -0.5382273E+01 3,-1 20 3 -1 -1.041025 -3.253574 0.466998 Rho 0.3206618E+00 |GRAD(Rho)| 0.9539103E-15 GRAD(Rho)x -0.1578979E-15 GRAD(Rho)y 0.4374763E-15 GRAD(Rho)z -0.8328430E-15 Laplacian -0.1752193E+01 (-1/4)Del**2(Rho)) 0.4380482E+00 Diamond 0.6121638E+01 Metallicity -0.5908038E+01 Ellipticity 0.4067221E-02 Gb(Abramov) 0.1393021E+00 Vb(Abramov) -0.7166524E+00 Hb(Abramov) -0.5773503E+00 Ex_ueg -0.1620994E+00 Ec_ueg -0.2019368E-01 Delta_ex 0.1746922E+00 Delta_ec 0.6102126E-01 Delta_et -0.1450149E+01 Pxc 0.8027234E+01 Qxc 0.2862809E+01 3,-1 21 3 -1 -1.046437 -2.621273 -0.764357 Rho 0.1701816E+00 |GRAD(Rho)| 0.7084937E-15 GRAD(Rho)x 0.1467739E-16 GRAD(Rho)y 0.4458510E-15 GRAD(Rho)z -0.5504223E-15 Laplacian 0.6233440E+00 (-1/4)Del**2(Rho)) -0.1558360E+00 Diamond 0.1493598E+01 Metallicity 0.5777498E+01 Ellipticity 0.1312147E+00 Gb(Abramov) 0.2539477E+00 Vb(Abramov) -0.3520594E+00 Hb(Abramov) -0.9811169E-01 Ex_ueg -0.6965226E-01 Ec_ueg -0.9747710E-02 Delta_ex -0.6926756E-01 Delta_ec 0.1567294E-01 Delta_et -0.2130119E+00 Pxc 0.7145501E+01 Qxc -0.4419565E+01 3,-1 22 3 -1 -1.033029 -2.141950 -2.194546 Rho 0.2575818E+00 |GRAD(Rho)| 0.1937117E-15 GRAD(Rho)x 0.2360427E-16 GRAD(Rho)y 0.1566672E-15 GRAD(Rho)z 0.1114560E-15 Laplacian 0.8691761E+00 (-1/4)Del**2(Rho)) -0.2172940E+00 Diamond 0.3418794E+01 Metallicity 0.8267303E+01 Ellipticity 0.1113694E-01 Gb(Abramov) 0.4442686E+00 Vb(Abramov) -0.6712432E+00 Hb(Abramov) -0.2269746E+00 Ex_ueg -0.1210427E+00 Ec_ueg -0.1566295E-01 Delta_ex -0.1073262E+00 Delta_ec 0.1941517E-01 Delta_et -0.2723866E+00 Pxc 0.7727962E+01 Qxc -0.5527958E+01 3,-1 23 3 -1 -0.098951 1.457171 -0.365547 Rho 0.1380520E+00 |GRAD(Rho)| 0.1592991E-15 GRAD(Rho)x -0.1481969E-15 GRAD(Rho)y 0.4918890E-16 GRAD(Rho)z 0.3153334E-16 Laplacian 0.5844529E+00 (-1/4)Del**2(Rho)) -0.1461132E+00 Diamond 0.1056268E+01 Metallicity 0.4347784E+01 Ellipticity 0.1759602E-01 Gb(Abramov) 0.2032869E+00 Vb(Abramov) -0.2604607E+00 Hb(Abramov) -0.5717372E-01 Ex_ueg -0.5269570E-01 Ec_ueg -0.7683111E-02 Delta_ex -0.6132897E-01 Delta_ec 0.1482167E-01 Delta_et -0.1942897E+00 Pxc 0.6858641E+01 Qxc -0.4137790E+01 3,-1 24 3 -1 -0.238847 -1.268374 -1.193008 Rho 0.1671227E+00 |GRAD(Rho)| 0.9029227E-15 GRAD(Rho)x -0.6220610E-15 GRAD(Rho)y -0.6401943E-15 GRAD(Rho)z -0.1358709E-15 Laplacian 0.6799677E+00 (-1/4)Del**2(Rho)) -0.1699919E+00 Diamond 0.1558435E+01 Metallicity 0.5138671E+01 Ellipticity 0.2784465E-01 Gb(Abramov) 0.2589167E+00 Vb(Abramov) -0.3478415E+00 Hb(Abramov) -0.8892478E-01 Ex_ueg -0.6798803E-01 Ec_ueg -0.9548480E-02 Delta_ex -0.7491176E-01 Delta_ec 0.1662559E-01 Delta_et -0.2240030E+00 Pxc 0.7120299E+01 Qxc -0.4505810E+01 3,-1 25 3 -1 -1.783560 -1.221630 -1.184941 Rho 0.1599189E+00 |GRAD(Rho)| 0.1284157E-15 GRAD(Rho)x 0.1033245E-15 GRAD(Rho)y -0.7588060E-16 GRAD(Rho)z -0.7535205E-17 Laplacian 0.6600332E+00 (-1/4)Del**2(Rho)) -0.1650083E+00 Diamond 0.1433932E+01 Metallicity 0.4919041E+01 Ellipticity 0.3034312E-01 Gb(Abramov) 0.2452860E+00 Vb(Abramov) -0.3255636E+00 Hb(Abramov) -0.8027766E-01 Ex_ueg -0.6410888E-01 Ec_ueg -0.9081461E-02 Delta_ex -0.7191418E-01 Delta_ec 0.1630756E-01 Delta_et -0.2185139E+00 Pxc 0.7059313E+01 Qxc -0.4409867E+01 3,-1 26 3 -1 -3.122949 1.655743 -1.099139 Rho 0.2554048E+00 |GRAD(Rho)| 0.4161163E-12 GRAD(Rho)x 0.2164887E-12 GRAD(Rho)y -0.2259485E-12 GRAD(Rho)z 0.2742858E-12 Laplacian 0.8968567E+00 (-1/4)Del**2(Rho)) -0.2242142E+00 Diamond 0.3440382E+01 Metallicity 0.7899603E+01 Ellipticity 0.1289678E-01 Gb(Abramov) 0.4446766E+00 Vb(Abramov) -0.6651391E+00 Hb(Abramov) -0.2204624E+00 Ex_ueg -0.1196806E+00 Ec_ueg -0.1551050E-01 Delta_ex -0.1102465E+00 Delta_ec 0.1963497E-01 Delta_et -0.2733185E+00 Pxc 0.7716104E+01 Qxc -0.5614803E+01 3,-1 27 3 -1 -3.142046 1.206804 0.327104 Rho 0.2555503E+00 |GRAD(Rho)| 0.1079683E-15 GRAD(Rho)x -0.3182133E-16 GRAD(Rho)y -0.4723733E-16 GRAD(Rho)z 0.9172350E-16 Laplacian 0.8971870E+00 (-1/4)Del**2(Rho)) -0.2242967E+00 Diamond 0.3446904E+01 Metallicity 0.7904192E+01 Ellipticity 0.1249112E-01 Gb(Abramov) 0.4450119E+00 Vb(Abramov) -0.6657271E+00 Hb(Abramov) -0.2207152E+00 Ex_ueg -0.1197715E+00 Ec_ueg -0.1552068E-01 Delta_ex -0.1103177E+00 Delta_ec 0.1966410E-01 Delta_et -0.2738472E+00 Pxc 0.7716900E+01 Qxc -0.5610107E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 25 15 23 26 27 24 21 22 17 19 18 20 1 1 2 2 3 3 4 4 4 5 6 6 7 3 4 3 6 10 11 5 7 12 6 8 9 13 1.943472 1.859153 1.893390 1.914182 1.721094 1.720799 1.843561 1.850889 1.690737 1.970586 1.707359 1.707186 0.988962 1.943735 1.859480 1.893584 1.914469 1.721182 1.720900 1.843855 1.852161 1.690759 1.970888 1.707464 1.707308 0.989342 23 23 23 23 21 21 22 23 20 23 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 O O W Mo O Mo O O O O O O H -0.9392 -0.9593 2.4732 2.4798 -0.9246 2.3336 -0.6366 -0.6129 -0.6104 -0.7021 -0.7000 -0.5575 0.3559 1.9517 1.9466 2.0668 1.9282 1.9550 1.9402 1.9010 1.9954 1.9958 1.9801 1.9804 2.0066 0.5576 4.9545 4.9794 6.0987 6.0641 4.9392 6.0890 4.7009 4.5794 4.5764 4.6822 4.6797 4.5095 0.0865 0.0331 0.0333 3.3356 3.5278 0.0304 3.6372 0.0347 0.0381 0.0382 0.0398 0.0399 0.0414 0.0000 0.0000 0.0000 14.0256 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 O O W Mo O Mo O O O O O O H -1.037171 -1.047909 2.454678 3.166801 -1.163209 3.112983 -0.604462 -0.888542 -0.885119 -0.730673 -0.727939 -0.823201 0.173764 -0.789879 -0.824517 1.972680 2.324920 -0.899464 2.337285 -0.647256 -0.617026 -0.612501 -0.581666 -0.577409 -0.511932 0.426762 -0.647396 -1.046410 2.058661 1.327051 -0.841227 2.749532 -0.368066 -0.680570 -0.671062 -0.558448 -0.551043 -0.206670 0.435647 -3.23000048 -7.49723941 -1.99754382 8.40426578 -7.98322642 11.69398643 1.81043731 11.19079552 -0.54351690 -3.20756911 -80.4625 86.3182 -33.1902 -65.1499 -4.1959 -96.6803 Mar08-2024 17:30:51 Nodes: 1 Procs: 1 Mar08-2024 17:30:51 Nodes: 1 Procs: 1 0 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Mar08-2024 17:30:52 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 17:30:53 Nodes: 1 Procs: 1 Mar08-2024 17:30:54 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 17:30:55 Nodes: 1 Procs: 1 Mar08-2024 17:30:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 17:30:57 Nodes: 1 Procs: 24 *** (NO TITLE) *** 1 -3.54067689 -3.55162179 -3.55276140 -3.55308020 -3.55310081 -3.55307535 -3.55296042 -3.55296176 -3.55293576 GEOMETRY CONVERGED