ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 22:50:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 0.38 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 Mar31-2021 22:50:27 Nodes: 1 Procs: 1 Mar31-2021 22:50:28 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 22:50:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.21 0.03 1.28 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 Mar31-2021 22:50:27 Nodes: 1 Procs: 1 Mar31-2021 22:50:28 Nodes: 1 Procs: 1 0 Mar31-2021 22:50:28 Nodes: 1 Procs: 1 Mar31-2021 22:50:29 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 22:50:30 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 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 Mar31-2021 22:50:27 Nodes: 1 Procs: 1 Mar31-2021 22:50:28 Nodes: 1 Procs: 1 0 Mar31-2021 22:50:28 Nodes: 1 Procs: 1 Mar31-2021 22:50:29 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Mar31-2021 22:50:30 Nodes: 1 Procs: 1 Mar31-2021 22:50:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 22:50:31 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9642,1.3866,3.2287;.8482,2.7581,3.6969;.001,2.6937,4.2026;1.6617,.1089,4.4796;3.5819,2.1127,3.6495;2.191,-.3678,5.1645;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 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.Ta ADF 2019 Mar31-2021 22:50:29 1 1 Tantalum TZP 4d t21.O ADF 2019 Mar31-2021 22:50:30 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar31-2021 22:50:28 1 1 Hydrogen TZP 1 1 -1.27932123 0.15078436 0.00100000 F 0.05177885 0.00066667 F 0.15078436 0.05177885 0.03821995 0.01000000 F 0.02120345 0.00666667 F Cartesian 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9942,1.4084,3.2336;.8489,2.7821,3.733;-.0209,2.6923,4.1749;1.6766,.0879,4.4714;3.5533,2.0745,3.6348;2.1959,-.3528,5.174;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 2 2 -1.28802141 0.03659277 0.00100000 F 0.01335725 0.00066667 F 0.03659277 0.01335725 0.04060880 0.01000000 F 0.01808540 0.00666667 F Cartesian 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9953,1.4103,3.2305;.8645,2.8013,3.7736;-.0362,2.6951,4.1422;1.6798,.0625,4.4616;3.5324,2.0553,3.6329;2.2123,-.3322,5.1809;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 3 3 -1.28920618 0.01458275 0.00100000 F 0.00720263 0.00066667 F 0.01458275 0.00720263 0.04013753 0.01000000 F 0.01658917 0.00666667 F Cartesian 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.984,1.4079,3.2312;.879,2.8146,3.8137;-.0478,2.6967,4.1072;1.676,.0417,4.4566;3.5256,2.0426,3.6326;2.2312,-.3114,5.1803;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 4 4 -1.28986426 0.01500632 0.00100000 F 0.00582538 0.00066667 F 0.01500632 0.00582538 0.10088666 0.01000000 F 0.04033717 0.00666667 F Cartesian 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9507,1.4026,3.2397;.9101,2.8281,3.9146;-.0577,2.6999,4.0173;1.6615,.0028,4.4492;3.5064,2.0135,3.6348;2.2771,-.2546,5.1661;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 5 5 -1.29043822 0.00511767 0.00100000 F 0.00261956 0.00066667 F 0.00511767 0.00261956 0.03684359 0.01000000 F 0.01548273 0.00666667 F Cartesian 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9571,1.4081,3.2374;.9035,2.8299,3.8778;-.0518,2.6778,4.0491;1.6511,.0299,4.4579;3.5165,2.011,3.6428;2.2718,-.2644,5.1567;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 6 6 -1.29054634 0.00269098 0.00100000 F 0.00121466 0.00066667 F 0.00269098 0.00121466 0.01117544 0.01000000 F 0.00593353 0.00666667 T Cartesian 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9562,1.4102,3.2408;.9035,2.8342,3.8749;-.049,2.6666,4.0486;1.6404,.0381,4.4658;3.5183,2.0059,3.646;2.2787,-.2628,5.1457;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 7 7 -1.29055067 0.00290549 0.00100000 F 0.00125054 0.00066667 F 0.00290549 0.00125054 0.01158990 0.01000000 F 0.00578179 0.00666667 T Cartesian 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9537,1.4099,3.2445;.9057,2.8387,3.8845;-.0494,2.6635,4.037;1.6323,.0372,4.4718;3.5171,2.0014,3.6469;2.2888,-.2583,5.1371;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 8 8 CONVERGED -1.29054807 0.00039418 0.00100000 T 0.00018753 0.00066667 T 0.00039418 0.00018753 0.00190039 0.01000000 T 0.00081557 0.00666667 T NOSYM 1 Ta O H O O H 180.94799600 15.99491400 1.00782500 15.99491400 15.99491400 1.00782500 76.93 28.38 111.78 0.759548 190.607 220.078 251.044 293.480 337.671 604.269 666.117 721.103 741.748 976.907 3604.995 3644.318 Ta O H O O H -0.015 0.009 0.048 -0.015 0.146 -0.261 -0.039 0.263 -0.285 0.122 -0.192 -0.135 0.043 -0.044 -0.092 0.360 -0.526 -0.516 0.029 0.008 0.030 -0.161 -0.111 -0.050 -0.004 -0.380 0.609 -0.254 0.022 -0.056 0.106 0.045 -0.261 -0.377 -0.374 -0.109 -0.000 0.028 -0.011 -0.184 -0.115 0.005 -0.195 -0.251 -0.204 0.057 0.121 0.119 0.107 -0.296 0.053 0.576 -0.223 -0.542 -0.006 0.006 -0.001 -0.033 0.016 -0.080 0.138 -0.088 0.835 0.078 -0.018 -0.035 0.020 -0.080 0.049 -0.132 0.350 0.335 0.001 0.010 0.009 -0.054 -0.020 0.021 -0.158 -0.010 -0.592 0.031 -0.046 -0.049 0.048 -0.073 -0.069 -0.359 0.426 0.541 0.004 0.012 -0.001 0.028 -0.048 -0.021 0.021 0.040 0.034 -0.107 -0.146 0.067 -0.001 0.011 -0.022 0.587 0.757 -0.194 0.016 -0.022 -0.004 -0.131 0.290 0.094 0.031 -0.862 -0.063 -0.025 -0.001 -0.024 -0.039 -0.005 -0.011 0.222 0.265 -0.139 0.009 -0.019 0.005 -0.101 0.042 0.051 -0.220 0.858 0.131 -0.010 0.090 -0.093 0.016 0.011 -0.010 0.182 0.319 -0.175 0.018 0.010 -0.026 -0.127 0.098 0.059 -0.187 0.600 0.206 -0.016 -0.197 0.209 -0.027 -0.022 -0.003 -0.271 -0.527 0.311 -0.073 -0.030 -0.030 -0.038 0.091 0.039 -0.033 -0.158 -0.089 -0.010 -0.077 0.068 0.874 0.334 0.235 0.029 -0.026 0.073 -0.000 -0.000 -0.000 -0.061 -0.010 0.010 0.968 0.159 -0.163 -0.003 0.001 -0.003 0.001 0.000 0.000 0.053 -0.025 0.054 -0.000 0.000 0.000 0.005 0.000 -0.001 -0.078 -0.013 0.012 -0.041 0.020 -0.043 -0.001 -0.000 -0.000 0.658 -0.307 0.680 190.606898 220.078374 251.044336 293.480183 337.670515 604.268958 666.117221 721.102977 741.747798 976.907217 3604.995381 3644.318476 25.707013 1554.560069 921.360908 3203.126134 878.688329 2532.512975 1987.738621 46.080547 295.057609 766.139697 402.881795 401.368956 1.228198 85.755690 57.977339 235.630167 74.371419 383.583603 331.885293 8.329002 54.858150 187.602816 364.049489 366.638588 1.000000 298.150000 318.7085 362.8256 501.8852 1 NOSYM 298.15 42.213 25.565 10.017 77.795 0.889 0.889 19.348 21.126 2.981 2.981 12.573 18.534 228.94610000000003 AuxInfo=1/1/N:2;4;5;1/rA:6nTaOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9537,1.4099,3.2445;.9057,2.8387,3.8845;-.0494,2.6635,4.037;1.6323,.0372,4.4718;3.5171,2.0014,3.6469;2.2888,-.2583,5.1371;/R:/0/N:2,4,5,1/E:(1,2)/CRV:3.1,4.3 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 -22.966 -13.456 -13.156 -10.179 -10.141 -9.845 -9.372 -8.981 -8.759 -8.414 -3.654 -2.753 -2.547 -1.283 -0.996 -0.657 0.376 0.720 2.414 3.394 A A A A A A A A A A A A A A A A A A A A 0.00000000004501 0.00002508138852 0.00003393917889 1 2 3 4 5 6 73 8 8 8 1 1 1.953661 1.409853 3.244548 0.905674 2.838678 3.884456 1.632286 0.037160 4.471766 3.517062 2.001391 3.646861 -0.049381 2.663539 4.036973 2.288794 -0.258329 5.137101 1 3 -3 1.953661 1.409853 3.244548 Rho 0.3882647E+07 3,-3 2 3 -3 0.905674 2.838678 3.884456 Rho 0.3187438E+03 3,-3 3 3 -3 1.632286 0.037160 4.471766 Rho 0.3186954E+03 3,-3 4 3 -3 3.517062 2.001391 3.646861 Rho 0.3194033E+03 3,-3 5 3 -3 -0.049381 2.663539 4.036973 Rho 0.4504631E+00 3,-3 6 3 -3 2.288794 -0.258329 5.137101 Rho 0.4506316E+00 3,-3 7 3 -1 1.372092 2.153269 3.587885 Rho 0.1656815E+00 |GRAD(Rho)| 0.6654755E-15 GRAD(Rho)x 0.3557538E-15 GRAD(Rho)y -0.5482810E-15 GRAD(Rho)z -0.1252389E-15 Laplacian 0.6311140E+00 (-1/4)Del**2(Rho)) -0.1577785E+00 Diamond 0.1505310E+01 Metallicity 0.5457102E+01 Ellipticity 0.1219292E+00 Gb(Abramov) 0.2486879E+00 Vb(Abramov) -0.3395973E+00 Hb(Abramov) -0.9090940E-01 Ex_ueg -0.6720740E-01 Ec_ueg -0.9454801E-02 Delta_ex -0.7002336E-01 Delta_ec 0.1661531E-01 Delta_et -0.2267237E+00 Pxc 0.7108284E+01 Qxc -0.4214389E+01 3,-1 8 3 -1 2.801089 1.731274 3.464176 Rho 0.2571567E+00 |GRAD(Rho)| 0.1076188E-13 GRAD(Rho)x -0.9783624E-14 GRAD(Rho)y -0.3721849E-14 GRAD(Rho)z -0.2499303E-14 Laplacian 0.9043776E+00 (-1/4)Del**2(Rho)) -0.2260944E+00 Diamond 0.3520391E+01 Metallicity 0.7923672E+01 Ellipticity 0.8617236E-02 Gb(Abramov) 0.4493126E+00 Vb(Abramov) -0.6725307E+00 Hb(Abramov) -0.2232182E+00 Ex_ueg -0.1207764E+00 Ec_ueg -0.1563316E-01 Delta_ex -0.1114800E+00 Delta_ec 0.1995328E-01 Delta_et -0.2787177E+00 Pxc 0.7725656E+01 Qxc -0.5587050E+01 3,-1 9 3 -1 0.163802 2.698585 4.001767 Rho 0.3279908E+00 |GRAD(Rho)| 0.2509254E-15 GRAD(Rho)x -0.1227495E-15 GRAD(Rho)y 0.2143434E-15 GRAD(Rho)z -0.4419341E-16 Laplacian -0.1745870E+01 (-1/4)Del**2(Rho)) 0.4364675E+00 Diamond 0.6233929E+01 Metallicity -0.6157024E+01 Ellipticity 0.5260986E-02 Gb(Abramov) 0.1569118E+00 Vb(Abramov) -0.7502910E+00 Hb(Abramov) -0.5933792E+00 Ex_ueg -0.1670580E+00 Ec_ueg -0.2073442E-01 Delta_ex 0.1757280E+00 Delta_ec 0.6059380E-01 Delta_et -0.1454180E+01 Pxc 0.8057038E+01 Qxc 0.2900099E+01 3,-1 10 3 -1 1.810710 0.681898 3.913622 Rho 0.1699156E+00 |GRAD(Rho)| 0.6258536E-15 GRAD(Rho)x 0.8477783E-16 GRAD(Rho)y 0.4566660E-15 GRAD(Rho)z -0.4194778E-15 Laplacian 0.6671597E+00 (-1/4)Del**2(Rho)) -0.1667899E+00 Diamond 0.1643156E+01 Metallicity 0.5384007E+01 Ellipticity 0.1042862E+00 Gb(Abramov) 0.2608596E+00 Vb(Abramov) -0.3549293E+00 Hb(Abramov) -0.9406971E-01 Ex_ueg -0.6950716E-01 Ec_ueg -0.9730364E-02 Delta_ex -0.7450894E-01 Delta_ec 0.1749780E-01 Delta_et -0.2396975E+00 Pxc 0.7143325E+01 Qxc -0.4258189E+01 3,-1 11 3 -1 2.145439 -0.191598 4.989495 Rho 0.3296241E+00 |GRAD(Rho)| 0.6061065E-14 GRAD(Rho)x 0.3754313E-14 GRAD(Rho)y 0.3538705E-14 GRAD(Rho)z -0.3181070E-14 Laplacian -0.1797798E+01 (-1/4)Del**2(Rho)) 0.4494496E+00 Diamond 0.6488397E+01 Metallicity -0.6028887E+01 Ellipticity 0.3712898E-02 Gb(Abramov) 0.1519804E+00 Vb(Abramov) -0.7534104E+00 Hb(Abramov) -0.6014300E+00 Ex_ueg -0.1681681E+00 Ec_ueg -0.2085534E-01 Delta_ex 0.1812000E+00 Delta_ec 0.6258795E-01 Delta_et -0.1504381E+01 Pxc 0.8063553E+01 Qxc 0.2895126E+01 3,-1 1 2 3 4 5 7 10 8 9 11 1 1 1 2 4 2 4 5 3 6 1.883959 1.869126 1.719301 0.982886 0.980300 1.885247 1.870694 1.719338 0.983128 0.980464 23 23 20 17 18 1 2 3 4 5 6 Ta O H O O H 2.5068 -0.7414 0.3515 -0.7308 -0.7389 0.3528 2.1037 1.8919 0.5605 1.8885 1.9726 0.5602 5.9955 4.8154 0.0880 4.8109 4.7276 0.0870 2.3671 0.0341 0.0000 0.0313 0.0387 0.0000 14.0269 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 Ta O H O O H 2.506163 -0.525898 0.145867 -0.518476 -0.764997 0.157341 2.462277 -0.773829 0.405058 -0.747286 -0.750609 0.404389 2.624788 -0.849789 0.417773 -0.637700 -0.806596 0.251523 5.54963283 3.45413056 12.56835607 14.16661628 -10.20220683 -4.78672319 13.25190362 -16.18699893 4.50253755 26.38920575 -27.7121 22.9147 0.0149 -25.4352 -4.8998 -35.1176 Mar31-2021 22:50:27 Nodes: 1 Procs: 1 Mar31-2021 22:50:28 Nodes: 1 Procs: 1 0 Mar31-2021 22:50:28 Nodes: 1 Procs: 1 Mar31-2021 22:50:29 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Mar31-2021 22:50:30 Nodes: 1 Procs: 1 Mar31-2021 22:50:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 22:50:31 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1 -1.27932123 -1.28802141 -1.28920618 -1.28986426 -1.29043822 -1.29054634 -1.29055067 -1.29054807 GEOMETRY CONVERGED