ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:38:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 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 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:38:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.02 0.80 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 4.000 0.000 0.000 -58.387 -4.007 0.717 9.945 67.810 -34.613 -0.700 15.214 100.731 -3.028 2.850 24.886 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 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -58.3867 -34.6130 -4.0068 -3.0277 -0.6997 0.7169 2.8504 9.9454 15.2144 24.8857 67.8102 100.7305 1 Nb 0.0000 3.0000 6.0000 4.0000 0.0000 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 0 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 Feb17-2021 13:38:23 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:38:23 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 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 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 0 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 Feb17-2021 13:38:23 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb17-2021 13:38:23 Nodes: 1 Procs: 1 Feb17-2021 13:38:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:38:26 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/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:1,2,4,5/E:(2,3)/CRV:4.1 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.Nb ADF 2019 Feb17-2021 13:38:23 1 1 Niobium TZP 3d t21.O ADF 2019 Feb17-2021 13:38:24 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb17-2021 13:38:22 1 1 Hydrogen TZP 1 1 -1.27549307 0.15736291 0.00100000 F 0.05399907 0.00066667 F 0.15736291 0.05399907 0.04352906 0.01000000 F 0.02694528 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9938,1.4145,3.2462;.8417,2.7978,3.7359;-.0393,2.7059,4.159;1.6802,.0764,4.4811;3.565,2.0728,3.6248;2.2066,-.3751,5.1747;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 2 2 -1.28560608 0.05038843 0.00100000 F 0.01793965 0.00066667 F 0.05038843 0.01793965 0.05545262 0.01000000 F 0.02550348 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9955,1.421,3.2556;.8577,2.83,3.7893;-.0642,2.7179,4.1036;1.6854,.042,4.479;3.5378,2.0483,3.6152;2.2359,-.3669,5.1791;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 3 3 -1.28750478 0.01995243 0.00100000 F 0.00931812 0.00066667 F 0.01995243 0.00931812 0.03802254 0.01000000 F 0.01593645 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9829,1.4184,3.2592;.8696,2.844,3.8273;-.0737,2.7212,4.0663;1.6795,.0235,4.4797;3.5328,2.039,3.6135;2.257,-.3539,5.1756;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 4 4 -1.28827998 0.01481170 0.00100000 F 0.00611778 0.00066667 F 0.01481170 0.00611778 0.09548289 0.01000000 F 0.04063839 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9449,1.411,3.2694;.8979,2.8623,3.9228;-.074,2.7221,3.9738;1.657,-.0105,4.4834;3.5095,2.0105,3.6204;2.3128,-.3031,5.152;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 5 5 -1.28906366 0.00445124 0.00100000 F 0.00244056 0.00066667 F 0.00445124 0.00244056 0.01995476 0.01000000 F 0.00987274 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9468,1.4135,3.2651;.8969,2.8644,3.9029;-.0696,2.7041,3.9938;1.6485,.005,4.4864;3.5136,2.0036,3.6303;2.3119,-.2984,5.1432;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 6 6 -1.28919029 0.00305242 0.00100000 F 0.00169904 0.00066667 F 0.00305242 0.00169904 0.02215120 0.01000000 F 0.01011014 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9485,1.4176,3.2647;.8962,2.8681,3.891;-.0635,2.682,4.0059;1.6346,.0205,4.4923;3.5171,1.9926,3.639;2.3153,-.2885,5.1289;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 7 7 -1.28920518 0.00213238 0.00100000 F 0.00085857 0.00066667 F 0.00213238 0.00085857 0.00607360 0.01000000 T 0.00269830 0.00666667 T Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9501,1.4186,3.2676;.8953,2.8698,3.8917;-.0632,2.6773,4.005;1.6285,.0214,4.4952;3.5202,1.9911,3.6379;2.3172,-.2859,5.1243;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 8 8 CONVERGED -1.28919126 0.00048991 0.00100000 T 0.00027023 0.00066667 T 0.00048991 0.00027023 0.00167610 0.01000000 T 0.00074182 0.00666667 T NOSYM 1 Nb O H O O H 92.90637600 15.99491400 1.00782500 15.99491400 15.99491400 1.00782500 100.24 19.23 122.94 0.755683 176.699 208.478 243.180 304.250 353.627 610.065 670.646 709.499 727.733 978.375 3587.163 3620.273 Nb O H O O H 0.028 -0.015 -0.083 0.012 -0.166 0.241 0.043 -0.274 0.318 -0.129 0.199 0.115 -0.029 0.040 0.076 -0.346 0.522 0.508 0.055 0.017 0.059 -0.166 -0.113 -0.051 -0.036 -0.418 0.531 -0.262 0.017 -0.050 0.135 0.053 -0.267 -0.363 -0.419 -0.150 -0.003 0.060 -0.018 -0.228 -0.112 0.014 -0.248 -0.238 -0.347 0.093 0.141 0.094 0.136 -0.354 0.051 0.498 -0.147 -0.489 0.008 -0.008 -0.001 0.033 -0.028 0.078 -0.113 0.128 -0.855 -0.064 0.018 0.041 -0.017 0.069 -0.040 0.106 -0.329 -0.315 0.002 0.013 0.016 -0.042 -0.005 0.024 -0.120 0.049 -0.527 0.022 -0.056 -0.055 0.037 -0.046 -0.065 -0.334 0.476 0.592 0.005 0.021 -0.004 0.028 -0.044 -0.021 0.024 0.005 0.036 -0.101 -0.136 0.071 0.005 0.009 -0.014 0.604 0.727 -0.260 0.039 -0.051 -0.015 -0.173 0.343 0.123 0.012 -0.813 -0.102 -0.034 -0.008 -0.010 -0.039 -0.001 -0.011 0.249 0.259 -0.175 -0.007 0.039 -0.020 0.061 -0.005 -0.027 0.189 -0.776 -0.118 0.008 -0.130 0.130 -0.022 -0.018 0.007 -0.248 -0.422 0.260 0.026 0.007 -0.035 -0.115 0.062 0.045 -0.229 0.815 0.241 -0.015 -0.128 0.133 0.003 -0.007 -0.001 -0.158 -0.331 0.190 -0.144 -0.056 -0.051 -0.026 0.083 0.034 -0.009 -0.208 -0.125 -0.004 -0.062 0.051 0.864 0.320 0.213 0.017 -0.019 0.069 -0.000 0.000 -0.000 -0.060 -0.011 0.008 0.969 0.177 -0.122 -0.005 0.002 -0.004 0.001 0.000 0.000 0.074 -0.035 0.069 -0.000 0.000 0.000 0.007 0.001 -0.001 -0.104 -0.019 0.012 -0.043 0.020 -0.040 -0.001 -0.000 -0.000 0.689 -0.317 0.640 176.699100 208.477617 243.180149 304.250282 353.626652 610.064888 670.645974 709.498530 727.733250 978.374785 3587.162630 3620.272894 48.505898 1459.014252 743.791139 3244.672664 1004.214929 2540.974632 2309.898624 87.877406 344.325028 924.688459 422.315256 386.207996 2.148359 76.242484 45.337461 247.445722 89.012241 388.556725 388.297248 15.628122 62.808566 226.766428 379.722129 350.461762 1.000000 298.150000 301.8215 353.4077 512.4026 1 NOSYM 298.15 40.782 25.506 10.190 76.478 0.889 0.889 19.274 21.052 2.981 2.981 12.593 18.555 140.90457999999998 AuxInfo=1/1/N:1;2;4;5/rA:6nNbOHOO1H/rB:s1;s2;s1;s1;s4;/rC:1.9501,1.4186,3.2676;.8953,2.8698,3.8917;-.0632,2.6773,4.005;1.6285,.0214,4.4952;3.5202,1.9911,3.6379;2.3172,-.2859,5.1243;/R:/0/N:1,2,4,5/E:(2,3)/CRV:4.1 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -23.188 -13.279 -12.998 -10.308 -10.292 -9.886 -9.501 -9.234 -8.810 -8.538 -4.128 -3.559 -3.348 -1.802 -1.328 -1.021 0.343 0.715 1.626 2.979 A A A A A A A A A A A A A A A A A A A A 0.00000000005449 0.00002589559471 0.00001873404474 1 2 3 4 5 6 41 8 8 8 1 1 1.950094 1.418649 3.267599 0.895285 2.869788 3.891722 1.628514 0.021414 4.495204 3.520198 1.991081 3.637925 -0.063241 2.677253 4.004950 2.317248 -0.285892 5.124304 1 3 -3 1.950094 1.418649 3.267599 Rho 0.1107171E+06 3,-3 2 3 -3 0.895285 2.869788 3.891722 Rho 0.3188334E+03 3,-3 3 3 -3 1.628514 0.021414 4.495204 Rho 0.3187881E+03 3,-3 4 3 -3 3.520198 1.991081 3.637925 Rho 0.3195547E+03 3,-3 5 3 -3 -0.063241 2.677253 4.004950 Rho 0.4527147E+00 3,-3 6 3 -3 2.317248 -0.285892 5.124304 Rho 0.4528578E+00 3,-3 7 3 -1 0.151953 2.716040 3.978263 Rho 0.3273702E+00 |GRAD(Rho)| 0.7285716E-15 GRAD(Rho)x 0.6655985E-16 GRAD(Rho)y 0.3727170E-15 GRAD(Rho)z 0.6224696E-15 Laplacian -0.1718161E+01 (-1/4)Del**2(Rho)) 0.4295404E+00 Diamond 0.6187397E+01 Metallicity -0.6236600E+01 Ellipticity 0.5397343E-02 Gb(Abramov) 0.1601183E+00 Vb(Abramov) -0.7497770E+00 Hb(Abramov) -0.5896587E+00 Ex_ueg -0.1666367E+00 Ec_ueg -0.2068852E-01 Delta_ex 0.1725775E+00 Delta_ec 0.6004854E-01 Delta_et -0.1438425E+01 Pxc 0.8054551E+01 Qxc 0.2873966E+01 3,-1 8 3 -1 1.371270 2.164822 3.596608 Rho 0.1506288E+00 |GRAD(Rho)| 0.5514789E-16 GRAD(Rho)x -0.4477755E-16 GRAD(Rho)y -0.1588356E-16 GRAD(Rho)z 0.2799952E-16 Laplacian 0.5675083E+00 (-1/4)Del**2(Rho)) -0.1418771E+00 Diamond 0.1190969E+01 Metallicity 0.5177906E+01 Ellipticity 0.1252475E+00 Gb(Abramov) 0.2170224E+00 Vb(Abramov) -0.2921677E+00 Hb(Abramov) -0.7514534E-01 Ex_ueg -0.5919190E-01 Ec_ueg -0.8483777E-02 Delta_ex -0.6135566E-01 Delta_ec 0.1500517E-01 Delta_et -0.2013060E+00 Pxc 0.6977070E+01 Qxc -0.4088967E+01 3,-1 9 3 -1 1.811936 0.685898 3.927556 Rho 0.1531114E+00 |GRAD(Rho)| 0.1827871E-15 GRAD(Rho)x -0.4819279E-16 GRAD(Rho)y -0.5215012E-16 GRAD(Rho)z 0.1684308E-15 Laplacian 0.5961870E+00 (-1/4)Del**2(Rho)) -0.1490468E+00 Diamond 0.1279090E+01 Metallicity 0.5064965E+01 Ellipticity 0.1062528E+00 Gb(Abramov) 0.2251839E+00 Vb(Abramov) -0.3013211E+00 Hb(Abramov) -0.7613719E-01 Ex_ueg -0.6049624E-01 Ec_ueg -0.8642985E-02 Delta_ex -0.6474426E-01 Delta_ec 0.1575473E-01 Delta_et -0.2119946E+00 Pxc 0.6999462E+01 Qxc -0.4109513E+01 3,-1 10 3 -1 2.166119 -0.215763 4.983533 Rho 0.3284969E+00 |GRAD(Rho)| 0.4179588E-15 GRAD(Rho)x -0.7032533E-16 GRAD(Rho)y 0.3996977E-15 GRAD(Rho)z -0.9992829E-16 Laplacian -0.1759398E+01 (-1/4)Del**2(Rho)) 0.4398495E+00 Diamond 0.6402604E+01 Metallicity -0.6125400E+01 Ellipticity 0.4302972E-02 Gb(Abramov) 0.1558094E+00 Vb(Abramov) -0.7514683E+00 Hb(Abramov) -0.5956589E+00 Ex_ueg -0.1674018E+00 Ec_ueg -0.2077187E-01 Delta_ex 0.1768157E+00 Delta_ec 0.6174360E-01 Delta_et -0.1480172E+01 Pxc 0.8059062E+01 Qxc 0.2863710E+01 3,-1 11 3 -1 2.788804 1.724696 3.465535 Rho 0.2448678E+00 |GRAD(Rho)| 0.4733115E-15 GRAD(Rho)x 0.4306451E-15 GRAD(Rho)y 0.1845854E-15 GRAD(Rho)z 0.6705790E-16 Laplacian 0.8245422E+00 (-1/4)Del**2(Rho)) -0.2061355E+00 Diamond 0.3074078E+01 Metallicity 0.8009767E+01 Ellipticity 0.6957299E-02 Gb(Abramov) 0.4126067E+00 Vb(Abramov) -0.6190778E+00 Hb(Abramov) -0.2064711E+00 Ex_ueg -0.1131429E+00 Ec_ueg -0.1477626E-01 Delta_ex -0.1005945E+00 Delta_ec 0.1890713E-01 Delta_et -0.2656896E+00 Pxc 0.7657073E+01 Qxc -0.5320452E+01 3,-1 1 2 3 4 5 8 9 11 7 10 1 1 1 2 4 2 4 5 3 6 1.899463 1.887510 1.711739 0.984206 0.982119 1.900740 1.889210 1.711810 0.984441 0.982280 23 23 20 17 18 1 2 3 4 5 6 Nb O H O O H 2.4467 -0.7317 0.3506 -0.7288 -0.6848 0.3480 1.9876 1.8974 0.5615 1.8925 1.9949 0.5636 5.9862 4.8012 0.0880 4.8062 4.6513 0.0884 2.5794 0.0332 0.0000 0.0301 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 Nb O H O O H 2.996520 -0.671318 0.139152 -0.670663 -0.945142 0.151450 2.378315 -0.759883 0.411610 -0.802622 -0.683661 0.456242 2.893345 -1.051655 0.517433 -0.787677 -0.855109 0.283663 6.12452822 3.77731662 12.99535138 14.85453211 -8.96061954 -2.89691073 16.90225129 -17.52517547 6.38682371 26.48579501 -23.5918 25.9043 -11.1030 -21.6564 -4.6339 -35.0807 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 0 Feb17-2021 13:38:22 Nodes: 1 Procs: 1 Feb17-2021 13:38:23 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb17-2021 13:38:23 Nodes: 1 Procs: 1 Feb17-2021 13:38:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb17-2021 13:38:26 Nodes: 2 Procs: 56 *** (NO TITLE) *** 1 -1.27549307 -1.28560608 -1.28750478 -1.28827998 -1.28906366 -1.28919029 -1.28920518 -1.28919126 GEOMETRY CONVERGED