ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 02:53:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.37 0.00 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 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 02:53:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.05 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 0 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 02:53:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 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 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 0 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 02:53:08 Nodes: 1 Procs: 1 Apr24-2024 02:53:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 02:53:09 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 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 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 0 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 02:53:08 Nodes: 1 Procs: 1 Apr24-2024 02:53:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 02:53:09 Nodes: 1 Procs: 1 Apr24-2024 02:53:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 02:53:12 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;3.6586,4.7389,.9506;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 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.W ADF 2019 Apr24-2024 02:53:10 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr24-2024 02:53:08 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr24-2024 02:53:07 1 1 Tantalum TZP 4d t21.H ADF 2019 Apr24-2024 02:53:05 1 1 Hydrogen TZP 1 1 -3.18720457 0.17325223 0.00100000 F 0.06317170 0.00066667 F 0.17325223 0.06317170 0.08631347 0.01000000 F 0.03676162 0.00666667 F Cartesian 476.7837 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0.00528263 0.00666667 T Cartesian 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1502,3.0474,-.57;-2.2621,4.3621,-.1473;-1.7499,2.2407,-2.0328;.6074,3.7039,-.8785;2.3272,5.6757,-2.4832;3.6167,4.5529,.0129;1.2746,6.5628,.0933;-1.1229,1.871,.7595;1.9341,5.1546,-.8047;3.7294,4.7225,.9678;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 4 4 -3.21397560 0.00325598 0.00100000 F 0.00107229 0.00066667 F 0.00325598 0.00107229 0.00898221 0.01000000 T 0.00389831 0.00666667 T Cartesian 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1515,3.0472,-.5676;-2.2656,4.3579,-.1383;-1.7505,2.2481,-2.0352;.6048,3.7051,-.8781;2.3311,5.6711,-2.4836;3.6176,4.5526,.0161;1.278,6.5667,.0848;-1.1227,1.863,.7547;1.9353,5.1548,-.806;3.7279,4.7271,.9704;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 5 5 -3.21400393 0.00141079 0.00100000 F 0.00041743 0.00066667 T 0.00141079 0.00041743 0.01724397 0.01000000 F 0.00654781 0.00666667 T Cartesian 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1524,3.0464,-.5661;-2.2651,4.3529,-.121;-1.757,2.2598,-2.0386;.6019,3.7065,-.8792;2.3394,5.6624,-2.4866;3.6169,4.5528,.0226;1.2804,6.5724,.0723;-1.1186,1.8512,.746;1.937,5.1541,-.8085;3.7218,4.735,.9761;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 6 6 -3.21403137 0.00056918 0.00100000 T 0.00020980 0.00066667 T 0.00056918 0.00020980 0.01807414 0.01000000 F 0.00701358 0.00666667 F Cartesian 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1525,3.0456,-.5651;-2.2626,4.3484,-.103;-1.7653,2.2718,-2.0411;.5996,3.7087,-.8809;2.3488,5.6527,-2.4904;3.6146,4.5531,.0296;1.2822,6.5778,.0601;-1.112,1.8394,.7368;1.9386,5.1535,-.8113;3.713,4.7424,.9825;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 7 7 -3.21405152 0.00060988 0.00100000 T 0.00018368 0.00066667 T 0.00060988 0.00018368 0.02428840 0.01000000 F 0.00942838 0.00666667 F Cartesian 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1524,3.0447,-.5637;-2.2586,4.3425,-.0787;-1.7762,2.2883,-2.0442;.597,3.7119,-.8834;2.3613,5.6395,-2.4956;3.6106,4.5538,.0389;1.2842,6.5847,.0438;-1.1028,1.8238,.7242;1.9405,5.1526,-.8153;3.7007,4.7517,.991;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 8 8 -3.21407398 0.00064677 0.00100000 T 0.00022317 0.00066667 T 0.00064677 0.00022317 0.02418197 0.01000000 F 0.00936205 0.00666667 F Cartesian 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1521,3.0441,-.5621;-2.2552,4.3359,-.0545;-1.7863,2.3045,-2.0466;.5949,3.7158,-.8858;2.3738,5.6264,-2.5009;3.6054,4.5545,.0484;1.2866,6.592,.0271;-1.0931,1.8089,.7116;1.9421,5.1523,-.8197;3.6883,4.7592,.9997;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 9 9 -3.21410990 0.00035559 0.00100000 T 0.00015016 0.00066667 T 0.00035559 0.00015016 0.02301860 0.01000000 F 0.00891446 0.00666667 F Cartesian 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1516,3.0437,-.5605;-2.2519,4.3294,-.0315;-1.7955,2.3199,-2.0484;.5933,3.7196,-.8883;2.3858,5.6144,-2.5059;3.5995,4.5553,.0575;1.288,6.5992,.0104;-1.0836,1.795,.6995;1.9434,5.1523,-.8241;3.677,4.7647,1.0083;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 10 10 CONVERGED -3.21413924 0.00022698 0.00100000 T 0.00010425 0.00066667 T 0.00022698 0.00010425 0.00404643 0.01000000 T 0.00156668 0.00666667 T NOSYM -2 W O O O O O O O Ta H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 180.94799600 1.00782500 1.000000 298.150000 1000.1608 7266.7204 7310.2128 1 NOSYM 298.15 44.381 32.341 31.053 107.774 0.889 0.889 23.220 24.997 2.981 2.981 28.754 34.716 509.07 66.80 605.40 0.797379 -25.453 14.895 26.313 120.678 145.873 154.937 200.541 218.750 242.365 253.879 273.001 290.261 303.259 305.136 343.073 580.631 671.380 758.825 799.615 831.214 835.430 884.046 925.122 3683.359 W O O O O O O O Ta H 0.001 0.003 -0.007 -0.012 -0.051 0.098 -0.205 -0.161 0.162 -0.126 0.139 -0.407 0.313 0.114 0.098 -0.204 -0.209 0.215 -0.024 -0.014 0.004 0.331 0.102 0.073 -0.005 0.006 -0.016 -0.372 -0.332 0.256 -0.019 -0.005 -0.011 -0.168 0.006 -0.348 0.154 -0.355 0.084 -0.057 0.083 -0.023 -0.172 0.223 0.023 0.098 -0.196 -0.284 0.186 -0.071 0.294 -0.010 0.250 0.241 0.015 0.012 0.014 0.249 -0.299 -0.274 0.088 0.051 -0.017 0.381 0.339 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0.364 -0.367 0.010 0.002 0.003 0.002 0.003 0.011 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.006 -0.013 -0.061 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.095 0.208 0.971 -25.452592 14.894830 26.313483 120.677547 145.873051 154.936570 200.541291 218.749575 242.364746 253.879401 273.001446 290.260752 303.258850 305.136287 343.073464 580.631414 671.379893 758.825109 799.615380 831.214460 835.430093 884.045754 925.122357 3683.359018 1310.000013 0.000000 778.667657 102.259985 200.970590 138.624002 662.850742 1390.821915 1454.772508 1305.222815 226.028186 507.909652 207.931770 102.223043 291.993157 2853.650472 326.779864 8251.186126 2647.201237 2456.100331 2410.808220 582.036219 12.831820 183.351218 -8.357596 0.000000 5.135805 3.093216 7.348279 5.383571 33.319435 76.260002 88.377681 83.059668 15.466983 36.953268 15.805652 7.818451 25.109489 415.316683 54.992275 1569.409029 530.574247 511.725741 504.836618 128.974194 2.975538 169.280106 -25.453 -17.156 -0.077 -0.015 -0.055 8.886 -0.00018430 16.545650 1.000000 298.150000 1000.1608 7266.7204 7310.2128 1 NOSYM 298.15 44.381 32.341 31.053 107.774 0.889 0.889 23.220 24.997 2.981 2.981 28.754 34.716 476.7837 AuxInfo=1/1/N:6;2;3;4;5;7;8;9;1/rA:10nWO1O1OO1OO1O1TaH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1516,3.0437,-.5605;-2.2519,4.3294,-.0315;-1.7955,2.3199,-2.0484;.5933,3.7196,-.8883;2.3858,5.6144,-2.5059;3.5995,4.5553,.0575;1.288,6.5992,.0104;-1.0836,1.795,.6995;1.9434,5.1523,-.8241;3.677,4.7647,1.0083;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.192 -7.175 -7.079 -6.633 -6.599 -6.371 -6.329 -6.232 -6.001 -5.655 -1.135 -0.998 -0.780 -0.202 0.070 0.132 0.270 0.892 0.973 1.121 A A A A A A A A A A A A A A A A A A A A 0.00000000010637 0.00006944237530 0.00008586022599 1 2 3 4 5 6 7 8 9 10 74 8 8 8 8 8 8 8 73 1 -1.151601 3.043701 -0.560454 -2.251867 4.329361 -0.031473 -1.795536 2.319915 -2.048406 0.593252 3.719647 -0.888323 2.385849 5.614441 -2.505862 3.599524 4.555266 0.057518 1.288020 6.599191 0.010397 -1.083636 1.794959 0.699507 1.943416 5.152317 -0.824093 3.676978 4.764700 1.008289 1 3 -3 -1.151601 3.043701 -0.560454 Rho 0.4361417E+07 3,-3 2 3 -3 -2.251867 4.329361 -0.031473 Rho 0.3191829E+03 3,-3 3 3 -3 -1.795536 2.319915 -2.048406 Rho 0.3191747E+03 3,-3 4 3 -3 0.593252 3.719647 -0.888323 Rho 0.3187331E+03 3,-3 5 3 -3 2.385849 5.614441 -2.505862 Rho 0.3191082E+03 3,-3 6 3 -3 3.599524 4.555266 0.057518 Rho 0.3186423E+03 3,-3 7 3 -3 1.288020 6.599191 0.010397 Rho 0.3191227E+03 3,-3 8 3 -3 -1.083636 1.794959 0.699507 Rho 0.3191758E+03 3,-3 9 3 -3 1.943416 5.152317 -0.824093 Rho 0.3882648E+07 3,-3 10 3 -3 3.676978 4.764700 1.008289 Rho 0.4689077E+00 3,-3 11 3 -1 2.810239 4.848345 -0.334280 Rho 0.1320165E+00 |GRAD(Rho)| 0.2456708E-15 GRAD(Rho)x -0.1666961E-15 GRAD(Rho)y 0.1675296E-15 GRAD(Rho)z -0.6708501E-16 Laplacian 0.5377548E+00 (-1/4)Del**2(Rho)) -0.1344387E+00 Diamond 0.9613405E+00 Metallicity 0.4386073E+01 Ellipticity 0.9375306E-01 Gb(Abramov) 0.1879021E+00 Vb(Abramov) -0.2413656E+00 Hb(Abramov) -0.5346343E-01 Ex_ueg -0.4964658E-01 Ec_ueg -0.7302452E-02 Delta_ex -0.5629387E-01 Delta_ec 0.1463623E-01 Delta_et -0.1922161E+00 Pxc 0.6798618E+01 Qxc -0.3846200E+01 3,-1 12 3 -1 3.656892 4.717842 0.790783 Rho 0.3360578E+00 |GRAD(Rho)| 0.6178055E-15 GRAD(Rho)x -0.5689847E-15 GRAD(Rho)y 0.1977182E-15 GRAD(Rho)z -0.1372863E-15 Laplacian -0.1692554E+01 (-1/4)Del**2(Rho)) 0.4231384E+00 Diamond 0.6287862E+01 Metallicity -0.6613440E+01 Ellipticity 0.1977361E-02 Gb(Abramov) 0.1843078E+00 Vb(Abramov) -0.7917540E+00 Hb(Abramov) -0.6074462E+00 Ex_ueg -0.1725588E+00 Ec_ueg -0.2133311E-01 Delta_ex 0.1717655E+00 Delta_ec 0.5914679E-01 Delta_et -0.1432117E+01 Pxc 0.8088777E+01 Qxc 0.2904054E+01 3,-1 13 3 -1 -0.224785 3.411661 -0.731565 Rho 0.1533580E+00 |GRAD(Rho)| 0.7332157E-16 GRAD(Rho)x 0.3211949E-16 GRAD(Rho)y -0.6395438E-16 GRAD(Rho)z 0.1594455E-16 Laplacian 0.6461377E+00 (-1/4)Del**2(Rho)) -0.1615344E+00 Diamond 0.1342083E+01 Metallicity 0.4685962E+01 Ellipticity 0.8894163E-02 Gb(Abramov) 0.2338470E+00 Vb(Abramov) -0.3061596E+00 Hb(Abramov) -0.7231256E-01 Ex_ueg -0.6062619E-01 Ec_ueg -0.8658820E-02 Delta_ex -0.6974318E-01 Delta_ec 0.1625889E-01 Delta_et -0.2169895E+00 Pxc 0.7001669E+01 Qxc -0.4289540E+01 3,-1 14 3 -1 2.180715 5.403644 -1.728502 Rho 0.2079265E+00 |GRAD(Rho)| 0.1276595E-14 GRAD(Rho)x -0.3162889E-15 GRAD(Rho)y -0.2489057E-15 GRAD(Rho)z 0.1211488E-14 Laplacian 0.7635476E+00 (-1/4)Del**2(Rho)) -0.1908869E+00 Diamond 0.2274703E+01 Metallicity 0.6586075E+01 Ellipticity 0.1582737E-01 Gb(Abramov) 0.3367905E+00 Vb(Abramov) -0.4826941E+00 Hb(Abramov) -0.1459036E+00 Ex_ueg -0.9097697E-01 Ec_ueg -0.1225021E-01 Delta_ex -0.8890178E-01 Delta_ec 0.1760276E-01 Delta_et -0.2420959E+00 Pxc 0.7426564E+01 Qxc -0.5050445E+01 3,-1 15 3 -1 -1.747516 3.736565 -0.274617 Rho 0.2221035E+00 |GRAD(Rho)| 0.7508135E-15 GRAD(Rho)x -0.3886865E-15 GRAD(Rho)y 0.5868786E-15 GRAD(Rho)z 0.2611843E-15 Laplacian 0.8137945E+00 (-1/4)Del**2(Rho)) -0.2034486E+00 Diamond 0.2622297E+01 Metallicity 0.6897486E+01 Ellipticity 0.9119229E-02 Gb(Abramov) 0.3695131E+00 Vb(Abramov) -0.5355776E+00 Hb(Abramov) -0.1660645E+00 Ex_ueg -0.9934035E-01 Ec_ueg -0.1321076E-01 Delta_ex -0.9636376E-01 Delta_ec 0.1839177E-01 Delta_et -0.2539027E+00 Pxc 0.7519653E+01 Qxc -0.5239504E+01 3,-1 16 3 -1 -1.501222 2.652256 -1.362737 Rho 0.2207443E+00 |GRAD(Rho)| 0.3913966E-15 GRAD(Rho)x 0.3350185E-16 GRAD(Rho)y 0.4962935E-16 GRAD(Rho)z 0.3867891E-15 Laplacian 0.8063851E+00 (-1/4)Del**2(Rho)) -0.2015963E+00 Diamond 0.2574921E+01 Metallicity 0.6890007E+01 Ellipticity 0.9946724E-02 Gb(Abramov) 0.3658975E+00 Vb(Abramov) -0.5301987E+00 Hb(Abramov) -0.1643012E+00 Ex_ueg -0.9853056E-01 Ec_ueg -0.1311818E-01 Delta_ex -0.9530875E-01 Delta_ec 0.1820974E-01 Delta_et -0.2511202E+00 Pxc 0.7510990E+01 Qxc -0.5233943E+01 3,-1 17 3 -1 1.220551 4.397981 -0.853548 Rho 0.1251699E+00 |GRAD(Rho)| 0.5439041E-15 GRAD(Rho)x 0.4612332E-15 GRAD(Rho)y 0.2867173E-15 GRAD(Rho)z 0.2981387E-16 Laplacian 0.5618052E+00 (-1/4)Del**2(Rho)) -0.1404513E+00 Diamond 0.9365172E+00 Metallicity 0.3841733E+01 Ellipticity 0.5500031E-02 Gb(Abramov) 0.1835636E+00 Vb(Abramov) -0.2266759E+00 Hb(Abramov) -0.4311231E-01 Ex_ueg -0.4624360E-01 Ec_ueg -0.6873536E-02 Delta_ex -0.5799843E-01 Delta_ec 0.1535677E-01 Delta_et -0.1996281E+00 Pxc 0.6727774E+01 Qxc -0.3776735E+01 3,-1 18 3 -1 1.590811 5.932784 -0.377124 Rho 0.2105427E+00 |GRAD(Rho)| 0.1047841E-14 GRAD(Rho)x -0.8734333E-15 GRAD(Rho)y 0.5349454E-15 GRAD(Rho)z 0.2211772E-15 Laplacian 0.7759408E+00 (-1/4)Del**2(Rho)) -0.1939852E+00 Diamond 0.2357286E+01 Metallicity 0.6617361E+01 Ellipticity 0.1357864E-01 Gb(Abramov) 0.3432685E+00 Vb(Abramov) -0.4925518E+00 Hb(Abramov) -0.1492833E+00 Ex_ueg -0.9250643E-01 Ec_ueg -0.1242663E-01 Delta_ex -0.9070297E-01 Delta_ec 0.1794667E-01 Delta_et -0.2474877E+00 Pxc 0.7444208E+01 Qxc -0.5054028E+01 3,-1 19 3 -1 -1.117202 2.369081 0.119646 Rho 0.2208785E+00 |GRAD(Rho)| 0.6429384E-15 GRAD(Rho)x 0.9285514E-16 GRAD(Rho)y -0.4114547E-15 GRAD(Rho)z 0.4852347E-15 Laplacian 0.8072991E+00 (-1/4)Del**2(Rho)) -0.2018248E+00 Diamond 0.2580587E+01 Metallicity 0.6889182E+01 Ellipticity 0.9785185E-02 Gb(Abramov) 0.3662844E+00 Vb(Abramov) -0.5307441E+00 Hb(Abramov) -0.1644597E+00 Ex_ueg -0.9861044E-01 Ec_ueg -0.1312732E-01 Delta_ex -0.9543691E-01 Delta_ec 0.1823637E-01 Delta_et -0.2515322E+00 Pxc 0.7511848E+01 Qxc -0.5233328E+01 3,-1 1 2 3 4 5 6 7 8 9 15 16 13 19 17 14 11 12 18 1 1 1 1 4 5 6 6 7 2 3 4 8 9 9 9 10 9 1.772943 1.775534 1.899714 1.775240 1.969674 1.799348 1.968858 0.976641 1.794257 1.772990 1.775582 1.899821 1.775288 1.969834 1.799412 1.970068 0.976759 1.794315 23 22 23 23 23 22 23 19 23 1 2 3 4 5 6 7 8 9 10 W O O O O O O O Ta H 2.2117 -0.9118 -0.9142 -1.0776 -0.9783 -0.8730 -0.9756 -0.9136 2.1132 0.3191 2.1106 1.9526 1.9515 1.9257 1.9429 1.8783 1.9429 1.9516 2.1150 0.5785 6.2053 4.9283 4.9320 5.1258 5.0087 4.9655 5.0054 4.9313 6.1368 0.1024 3.4463 0.0310 0.0307 0.0261 0.0267 0.0292 0.0273 0.0307 2.6059 0.0000 14.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0291 0.0000 1 2 3 4 5 6 7 8 9 10 W O O O O O O O Ta H 2.342148 -0.961468 -0.965928 -1.048043 -1.044683 -0.648338 -1.033968 -0.965380 2.237496 0.088165 1.903657 -0.852595 -0.865448 -0.794250 -0.954857 -0.854734 -0.951863 -0.862830 1.835236 0.397685 1.957990 -0.861666 -0.866710 -1.045485 -1.147099 -1.029999 -1.161962 -0.872025 2.631603 0.395354 0.93028593 -41.27552327 9.88026791 42.45178379 59.97296459 -23.23097395 16.71515846 -137.00711897 52.67125451 77.03415438 -56.4170 78.2523 -24.3353 -76.9472 -8.0139 -87.4612 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 0 Apr24-2024 02:53:05 Nodes: 1 Procs: 1 Apr24-2024 02:53:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr24-2024 02:53:08 Nodes: 1 Procs: 1 Apr24-2024 02:53:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 02:53:09 Nodes: 1 Procs: 1 Apr24-2024 02:53:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 02:53:12 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -3.18720457 -3.21201366 -3.21383023 -3.21397560 -3.21400393 -3.21403137 -3.21405152 -3.21407398 -3.21410990 -3.21413924 GEOMETRY CONVERGED