ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb16-2021 17:11:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.01 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 Feb16-2021 17:11:51 Nodes: 1 Procs: 1 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb16-2021 17:11:52 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.72 0.04 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 Feb16-2021 17:11:51 Nodes: 1 Procs: 1 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 0 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb16-2021 17:11:53 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 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 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.01 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 Feb16-2021 17:11:51 Nodes: 1 Procs: 1 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 0 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb16-2021 17:11:53 Nodes: 1 Procs: 1 Feb16-2021 17:11:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb16-2021 17:11:55 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 438.7131399999998 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AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nNbNbNbO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:3.0949,1.8224,11.8751;4.3844,5.3026,11.3475;3.4032,8.5625,12.7775;4.4381,5.1158,9.5456;6.0739,5.5933,11.9308;1.8089,1.419,13.0734;2.4141,1.6535,10.2146;3.2358,6.8026,11.7878;3.9014,8.2792,14.5301;1.7587,9.4002,12.7368;4.6531,9.6375,11.952;3.6931,3.6565,12.2072;4.6121,.5207,12.0112;4.7495,.1528,12.9056;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:1.4,2.4,3.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -6.082 -5.925 -5.868 -5.688 -5.564 -5.484 -5.330 -4.991 -4.985 -4.707 -1.024 -0.771 -0.724 -0.366 -0.278 -0.145 0.027 0.294 0.348 0.636 A A A A A A A A A A A A A A A A A A A A 0.00000000017349 0.00007784005243 0.00004396791444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 41 41 41 8 8 8 8 8 8 8 8 8 8 1 3.094900 1.822357 11.875070 4.384363 5.302609 11.347525 3.403212 8.562476 12.777548 4.438095 5.115781 9.545632 6.073894 5.593329 11.930835 1.808901 1.418982 13.073446 2.414149 1.653496 10.214635 3.235765 6.802561 11.787761 3.901360 8.279222 14.530124 1.758710 9.400223 12.736752 4.653056 9.637549 11.951984 3.693139 3.656502 12.207167 4.612058 0.520662 12.011175 4.749459 0.152767 12.905588 1 3 -3 3.094900 1.822357 11.875070 Rho 0.1107179E+06 3,-3 2 3 -3 4.384363 5.302609 11.347525 Rho 0.1107180E+06 3,-3 3 3 -3 3.403212 8.562476 12.777548 Rho 0.1107180E+06 3,-3 4 3 -3 4.438095 5.115781 9.545632 Rho 0.3191673E+03 3,-3 5 3 -3 6.073894 5.593329 11.930835 Rho 0.3191721E+03 3,-3 6 3 -3 1.808901 1.418982 13.073446 Rho 0.3191932E+03 3,-3 7 3 -3 2.414149 1.653496 10.214635 Rho 0.3191945E+03 3,-3 8 3 -3 3.235765 6.802561 11.787761 Rho 0.3188597E+03 3,-3 9 3 -3 3.901360 8.279222 14.530124 Rho 0.3190850E+03 3,-3 10 3 -3 1.758710 9.400223 12.736752 Rho 0.3190828E+03 3,-3 11 3 -3 4.653056 9.637549 11.951984 Rho 0.3190865E+03 3,-3 12 3 -3 3.693139 3.656502 12.207167 Rho 0.3188540E+03 3,-3 13 3 -3 4.612058 0.520662 12.011175 Rho 0.3186859E+03 3,-3 14 3 -3 4.749459 0.152767 12.905588 Rho 0.4727829E+00 3,-3 15 3 -1 3.325036 7.639772 12.262444 Rho 0.1050654E+00 |GRAD(Rho)| 0.2507653E-14 GRAD(Rho)x 0.1295569E-14 GRAD(Rho)y -0.1625273E-14 GRAD(Rho)z -0.1402964E-14 Laplacian 0.4513756E+00 (-1/4)Del**2(Rho)) -0.1128439E+00 Diamond 0.5932216E+00 Metallicity 0.3571423E+01 Ellipticity 0.1194012E-01 Gb(Abramov) 0.1423982E+00 Vb(Abramov) -0.1719524E+00 Hb(Abramov) -0.2955425E-01 Ex_ueg -0.3661548E-01 Ec_ueg -0.5632904E-02 Delta_ex -0.4445639E-01 Delta_ec 0.1237395E-01 Delta_et -0.1551014E+00 Pxc 0.6500284E+01 Qxc -0.3592740E+01 3,-1 16 3 -1 3.666823 8.414812 13.705735 Rho 0.1742341E+00 |GRAD(Rho)| 0.6662917E-13 GRAD(Rho)x -0.1791224E-13 GRAD(Rho)y 0.9153201E-14 GRAD(Rho)z -0.6352021E-13 Laplacian 0.6402979E+00 (-1/4)Del**2(Rho)) -0.1600745E+00 Diamond 0.1532946E+01 Metallicity 0.5849513E+01 Ellipticity 0.6870256E-02 Gb(Abramov) 0.2627759E+00 Vb(Abramov) -0.3654774E+00 Hb(Abramov) -0.1027014E+00 Ex_ueg -0.7187247E-01 Ec_ueg -0.1001250E-01 Delta_ex -0.7120078E-01 Delta_ec 0.1534316E-01 Delta_et -0.2072837E+00 Pxc 0.7178278E+01 Qxc -0.4640555E+01 3,-1 17 3 -1 2.533853 9.007929 12.757390 Rho 0.1732168E+00 |GRAD(Rho)| 0.2078874E-15 GRAD(Rho)x -0.1548241E-15 GRAD(Rho)y -0.5637851E-16 GRAD(Rho)z 0.1267602E-15 Laplacian 0.6369399E+00 (-1/4)Del**2(Rho)) -0.1592350E+00 Diamond 0.1511864E+01 Metallicity 0.5823240E+01 Ellipticity 0.9420485E-02 Gb(Abramov) 0.2607006E+00 Vb(Abramov) -0.3621662E+00 Hb(Abramov) -0.1014656E+00 Ex_ueg -0.7131350E-01 Ec_ueg -0.9945936E-02 Delta_ex -0.7070379E-01 Delta_ec 0.1525159E-01 Delta_et -0.2058185E+00 Pxc 0.7170114E+01 Qxc -0.4635830E+01 3,-1 18 3 -1 5.281487 5.457358 11.655083 Rho 0.1895722E+00 |GRAD(Rho)| 0.6231865E-13 GRAD(Rho)x -0.5857478E-13 GRAD(Rho)y -0.1014602E-13 GRAD(Rho)z -0.1869940E-13 Laplacian 0.6811518E+00 (-1/4)Del**2(Rho)) -0.1702879E+00 Diamond 0.1816782E+01 Metallicity 0.6328884E+01 Ellipticity 0.7561882E-02 Gb(Abramov) 0.2931474E+00 Vb(Abramov) -0.4160068E+00 Hb(Abramov) -0.1228594E+00 Ex_ueg -0.8042999E-01 Ec_ueg -0.1102324E-01 Delta_ex -0.7746532E-01 Delta_ec 0.1611659E-01 Delta_et -0.2200383E+00 Pxc 0.7296404E+01 Qxc -0.4806557E+01 3,-1 19 3 -1 3.880828 1.138818 11.973830 Rho 0.1150609E+00 |GRAD(Rho)| 0.3494276E-15 GRAD(Rho)x -0.2345265E-15 GRAD(Rho)y 0.1575346E-15 GRAD(Rho)z -0.2056206E-15 Laplacian 0.4617624E+00 (-1/4)Del**2(Rho)) -0.1154406E+00 Diamond 0.6853830E+00 Metallicity 0.4062007E+01 Ellipticity 0.9180501E-01 Gb(Abramov) 0.1551138E+00 Vb(Abramov) -0.1947870E+00 Hb(Abramov) -0.3967322E-01 Ex_ueg -0.4133220E-01 Ec_ueg -0.6246089E-02 Delta_ex -0.4658401E-01 Delta_ec 0.1261019E-01 Delta_et -0.1610721E+00 Pxc 0.6617294E+01 Qxc -0.3694157E+01 3,-1 20 3 -1 3.409888 2.787654 12.039566 Rho 0.1252900E+00 |GRAD(Rho)| 0.3334569E-14 GRAD(Rho)x 0.1948691E-14 GRAD(Rho)y -0.9242281E-15 GRAD(Rho)z -0.2543179E-14 Laplacian 0.5271731E+00 (-1/4)Del**2(Rho)) -0.1317933E+00 Diamond 0.8536100E+00 Metallicity 0.4100659E+01 Ellipticity 0.1364475E-01 Gb(Abramov) 0.1779354E+00 Vb(Abramov) -0.2240775E+00 Hb(Abramov) -0.4614213E-01 Ex_ueg -0.4630274E-01 Ec_ueg -0.6881030E-02 Delta_ex -0.5410394E-01 Delta_ec 0.1381476E-01 Delta_et -0.1786020E+00 Pxc 0.6729043E+01 Qxc -0.3916385E+01 3,-1 21 3 -1 4.064451 9.133320 12.342117 Rho 0.1742693E+00 |GRAD(Rho)| 0.3739640E-13 GRAD(Rho)x -0.2496565E-13 GRAD(Rho)y -0.2228008E-13 GRAD(Rho)z 0.1669745E-13 Laplacian 0.6401859E+00 (-1/4)Del**2(Rho)) -0.1600465E+00 Diamond 0.1532995E+01 Metallicity 0.5852503E+01 Ellipticity 0.7145147E-02 Gb(Abramov) 0.2628097E+00 Vb(Abramov) -0.3655730E+00 Hb(Abramov) -0.1027633E+00 Ex_ueg -0.7189181E-01 Ec_ueg -0.1001480E-01 Delta_ex -0.7119150E-01 Delta_ec 0.1533887E-01 Delta_et -0.2072280E+00 Pxc 0.7178559E+01 Qxc -0.4641247E+01 3,-1 22 3 -1 4.021528 4.433975 11.788213 Rho 0.1175921E+00 |GRAD(Rho)| 0.4321404E-15 GRAD(Rho)x 0.5308525E-16 GRAD(Rho)y 0.4285851E-15 GRAD(Rho)z -0.1555830E-16 Laplacian 0.4993414E+00 (-1/4)Del**2(Rho)) -0.1248353E+00 Diamond 0.7505634E+00 Metallicity 0.3895048E+01 Ellipticity 0.7387297E-02 Gb(Abramov) 0.1642635E+00 Vb(Abramov) -0.2036916E+00 Hb(Abramov) -0.3942816E-01 Ex_ueg -0.4254901E-01 Ec_ueg -0.6402528E-02 Delta_ex -0.5049417E-01 Delta_ec 0.1331593E-01 Delta_et -0.1703579E+00 Pxc 0.6645657E+01 Qxc -0.3792012E+01 3,-1 23 3 -1 3.790017 6.097595 11.583266 Rho 0.1323634E+00 |GRAD(Rho)| 0.6600580E-14 GRAD(Rho)x 0.3355795E-14 GRAD(Rho)y -0.4646674E-14 GRAD(Rho)z 0.3273335E-14 Laplacian 0.5418734E+00 (-1/4)Del**2(Rho)) -0.1354684E+00 Diamond 0.9326760E+00 Metallicity 0.4371815E+01 Ellipticity 0.9782054E-02 Gb(Abramov) 0.1890193E+00 Vb(Abramov) -0.2425703E+00 Hb(Abramov) -0.5355098E-01 Ex_ueg -0.4982059E-01 Ec_ueg -0.7324266E-02 Delta_ex -0.5630067E-01 Delta_ec 0.1391789E-01 Delta_et -0.1813498E+00 Pxc 0.6802128E+01 Qxc -0.4045202E+01 3,-1 24 3 -1 4.414880 5.204091 10.391384 Rho 0.1889444E+00 |GRAD(Rho)| 0.1737575E-14 GRAD(Rho)x -0.1027011E-15 GRAD(Rho)y 0.3074255E-15 GRAD(Rho)z 0.1707076E-14 Laplacian 0.6786590E+00 (-1/4)Del**2(Rho)) -0.1696648E+00 Diamond 0.1801477E+01 Metallicity 0.6317107E+01 Ellipticity 0.7386575E-02 Gb(Abramov) 0.2917416E+00 Vb(Abramov) -0.4138184E+00 Hb(Abramov) -0.1220768E+00 Ex_ueg -0.8007503E-01 Ec_ueg -0.1098160E-01 Delta_ex -0.7710623E-01 Delta_ec 0.1605291E-01 Delta_et -0.2190409E+00 Pxc 0.7291744E+01 Qxc -0.4803256E+01 3,-1 25 3 -1 4.715800 0.239217 12.700237 Rho 0.3364626E+00 |GRAD(Rho)| 0.4319055E-12 GRAD(Rho)x -0.4303222E-12 GRAD(Rho)y -0.3259768E-13 GRAD(Rho)z -0.1739448E-13 Laplacian -0.1660239E+01 (-1/4)Del**2(Rho)) 0.4150598E+00 Diamond 0.6223811E+01 Metallicity -0.6755702E+01 Ellipticity 0.1583943E-02 Gb(Abramov) 0.1906302E+00 Vb(Abramov) -0.7963202E+00 Hb(Abramov) -0.6056900E+00 Ex_ueg -0.1728360E+00 Ec_ueg -0.2136325E-01 Delta_ex 0.1684058E+00 Delta_ec 0.5830307E-01 Delta_et -0.1411303E+01 Pxc 0.8090341E+01 Qxc 0.2888455E+01 3,-1 26 3 -1 2.410570 1.608194 12.509540 Rho 0.1931054E+00 |GRAD(Rho)| 0.7106165E-15 GRAD(Rho)x -0.6772469E-15 GRAD(Rho)y -0.1612480E-15 GRAD(Rho)z 0.1425184E-15 Laplacian 0.6917070E+00 (-1/4)Del**2(Rho)) -0.1729267E+00 Diamond 0.1888979E+01 Metallicity 0.6427102E+01 Ellipticity 0.8270640E-02 Gb(Abramov) 0.3005208E+00 Vb(Abramov) -0.4281149E+00 Hb(Abramov) -0.1275941E+00 Ex_ueg -0.8243489E-01 Ec_ueg -0.1125796E-01 Delta_ex -0.7905457E-01 Delta_ec 0.1631865E-01 Delta_et -0.2232771E+00 Pxc 0.7322364E+01 Qxc -0.4844431E+01 3,-1 27 3 -1 2.731248 1.732774 10.994480 Rho 0.1936726E+00 |GRAD(Rho)| 0.2537320E-14 GRAD(Rho)x 0.1054847E-14 GRAD(Rho)y 0.2964819E-15 GRAD(Rho)z 0.2288534E-14 Laplacian 0.6917939E+00 (-1/4)Del**2(Rho)) -0.1729485E+00 Diamond 0.1892290E+01 Metallicity 0.6457785E+01 Ellipticity 0.1018512E-01 Gb(Abramov) 0.3014430E+00 Vb(Abramov) -0.4299375E+00 Hb(Abramov) -0.1284945E+00 Ex_ueg -0.8275789E-01 Ec_ueg -0.1129571E-01 Delta_ex -0.7909802E-01 Delta_ec 0.1626226E-01 Delta_et -0.2224118E+00 Pxc 0.7326490E+01 Qxc -0.4863900E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 26 27 20 19 24 18 23 22 15 16 17 21 25 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.803499 1.802493 1.957617 2.003672 1.812350 1.810879 1.939829 1.981525 2.026085 1.843884 1.846043 1.843759 0.976832 1.803578 1.802579 1.957784 2.004770 1.812375 1.810904 1.940052 1.981743 2.026208 1.843918 1.846081 1.843796 0.976932 22 22 23 23 23 22 23 23 24 23 23 23 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Nb Nb Nb O O O O O O O O O O H 1.9924 1.9760 1.7398 -0.9690 -0.9664 -0.9494 -0.9478 -1.0973 -1.0388 -1.0341 -1.0377 -1.0905 -0.8852 0.3083 1.9916 1.9814 2.0167 1.9522 1.9529 1.9559 1.9556 1.9343 1.9423 1.9431 1.9424 1.9339 1.8781 0.5859 6.1768 6.2009 6.2742 4.9936 4.9902 4.9690 4.9680 5.1420 5.0764 5.0712 5.0753 5.1360 4.9797 0.1058 2.8392 2.8418 2.9694 0.0233 0.0234 0.0244 0.0243 0.0211 0.0200 0.0199 0.0200 0.0205 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 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 14 Nb Nb Nb O O O O O O O O O O H 2.884514 2.876661 2.829118 -1.267799 -1.268116 -1.241124 -1.241462 -1.403072 -1.350601 -1.351055 -1.348565 -1.387900 -0.801536 0.070936 2.180233 2.212083 2.184878 -1.073623 -1.074203 -1.044505 -1.029838 -1.134507 -1.178211 -1.183515 -1.174920 -1.096716 -0.968208 0.381050 -9.238164 1.927584 3.074450 -0.915095 -1.015489 1.901018 1.924665 -1.416948 -1.397100 -1.397674 -1.398462 1.945086 1.419221 0.586908 -68.70981369 -118.40812859 -230.73978679 268.29530861 1174.13861031 -495.33873728 -909.93702503 470.21146046 -1637.00703218 -1644.35007077 -61.1851 118.6759 -51.9096 -106.9157 -26.3918 -127.7263 Feb16-2021 17:11:51 Nodes: 1 Procs: 1 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 0 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 Feb16-2021 17:11:52 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb16-2021 17:11:53 Nodes: 1 Procs: 1 Feb16-2021 17:11:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb16-2021 17:11:55 Nodes: 2 Procs: 56 *** (NO TITLE) *** -4 -4.65195294 -4.69074074 -4.69181462 -4.69250760 -4.69269367 -4.69297449 -4.69334780 -4.69351200 -4.69361749 -4.69375183 -4.69379751 -4.69385607 -4.69387381 -4.69384932 -4.69389878 -4.69387006 -4.69383411 -4.69381739 -4.69384764 -4.69385961 -4.69387451 -4.69388319 -4.69389467 -4.69387590 -4.69387019 -4.69386482 -4.69385641 GEOMETRY CONVERGED