ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 11:43:44 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 Feb17-2021 11:43:44 Nodes: 1 Procs: 1 Feb17-2021 11:43:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 11:43:45 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 Feb17-2021 11:43:44 Nodes: 1 Procs: 1 Feb17-2021 11:43:44 Nodes: 1 Procs: 1 0 Feb17-2021 11:43:45 Nodes: 1 Procs: 1 Feb17-2021 11:43:45 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 11:43:46 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 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 11:43:44 Nodes: 1 Procs: 1 Feb17-2021 11:43:44 Nodes: 1 Procs: 1 0 Feb17-2021 11:43:45 Nodes: 1 Procs: 1 Feb17-2021 11:43:45 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb17-2021 11:43:46 Nodes: 1 Procs: 1 Feb17-2021 11:43:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 11:43:48 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9523,1.6235,3.1205;.5679,2.7727,4.1787;4.9652,1.9105,3.6351;1.8477,.1328,4.5528;3.9838,1.817,3.4675;1.7971,-.5874,5.2448;-.4136,2.686,4.0081;/R:/0/N:1,2,4,5/E:(2,3,4) 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.Nb ADF 2019 Feb17-2021 11:43:45 1 1 Niobium TZP 3d t21.O ADF 2019 Feb17-2021 11:43:46 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb17-2021 11:43:44 1 1 Hydrogen TZP 1 1 -1.07596585 0.27520273 0.00100000 F 0.09019921 0.00066667 F 0.27520273 0.09019921 0.21523723 0.01000000 F 0.11313136 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9606,1.4683,3.268;.7783,2.8106,4.1064;4.7923,2.1104,3.5904;1.8033,.0379,4.5687;3.8414,1.8858,3.4682;1.723,-.6825,5.2349;-.1984,2.7245,3.9711;/R:/0/N:1,2,4,5/E:(2,3,4) 2 2 -1.15169263 0.17553805 0.00100000 F 0.06811282 0.00066667 F 0.17553805 0.06811282 0.30448788 0.01000000 F 0.13889021 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9684,1.3188,3.3329;1.0828,2.7424,4.0181;4.4963,2.2588,3.6362;1.7847,.0551,4.5133;3.5891,1.912,3.4916;1.6841,-.63,5.2082;.0949,2.698,4.0073;/R:/0/N:1,2,4,5/E:(2,3,4) 3 3 -1.18448711 0.10002160 0.00100000 F 0.03976129 0.00066667 F 0.10002160 0.03976129 0.12386729 0.01000000 F 0.05259279 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9728,1.3349,3.2603;1.0083,2.7808,3.9246;4.5822,2.2436,3.659;1.7622,.0431,4.518;3.6686,1.9247,3.4792;1.6573,-.6213,5.2353;.0491,2.6493,4.1311;/R:/0/N:1,2,4,5/E:(2,3,4) 4 4 -1.19285298 0.03628350 0.00100000 F 0.01441771 0.00066667 F 0.03628350 0.01441771 0.09638632 0.01000000 F 0.03731127 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9851,1.3118,3.232;1.0164,2.762,3.8425;4.5542,2.2604,3.692;1.7457,.0533,4.4974;3.6502,1.9359,3.4769;1.6324,-.5826,5.2392;.1164,2.6143,4.2275;/R:/0/N:1,2,4,5/E:(2,3,4) 5 5 -1.19466027 0.01474198 0.00100000 F 0.00620478 0.00066667 F 0.01474198 0.00620478 0.10112324 0.01000000 F 0.03944611 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9996,1.2956,3.1997;.985,2.7234,3.7624;4.5379,2.2572,3.7378;1.7286,.0675,4.4683;3.6437,1.9478,3.467;1.6212,-.5296,5.2437;.1845,2.5932,4.3287;/R:/0/N:1,2,4,5/E:(2,3,4) 6 6 -1.19546092 0.00926437 0.00100000 F 0.00410280 0.00066667 F 0.00926437 0.00410280 0.03405999 0.01000000 F 0.01756135 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9981,1.2975,3.183;.9597,2.7064,3.7422;4.5328,2.2294,3.7719;1.7259,.0726,4.45;3.6435,1.9499,3.4566;1.6475,-.501,5.2473;.193,2.6003,4.3565;/R:/0/N:1,2,4,5/E:(2,3,4) 7 7 -1.19594601 0.00869365 0.00100000 F 0.00440603 0.00066667 F 0.00869365 0.00440603 0.17537377 0.01000000 F 0.08053721 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9735,1.3049,3.1141;.8812,2.6508,3.6981;4.4549,2.074,3.9338;1.7307,.0729,4.3766;3.6279,1.9574,3.4143;1.8229,-.3745,5.2524;.2094,2.6695,4.4182;/R:/0/N:1,2,4,5/E:(2,3,4) 8 8 -1.19760718 0.01346464 0.00100000 F 0.00552881 0.00066667 F 0.01346464 0.00552881 0.13092034 0.01000000 F 0.05375333 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9504,1.301,3.0812;.8547,2.6343,3.6794;4.3618,1.9735,4.0309;1.7483,.049,4.3443;3.6057,1.9669,3.3993;1.9538,-.3079,5.2423;.2257,2.7382,4.43;/R:/0/N:1,2,4,5/E:(2,3,4) 9 9 -1.19796981 0.00820353 0.00100000 F 0.00332567 0.00066667 F 0.00820353 0.00332567 0.05252227 0.01000000 F 0.02562781 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9456,1.3006,3.0943;.8888,2.669,3.6942;4.3948,2.0164,3.9902;1.7494,.0479,4.3674;3.6011,1.9632,3.4082;1.9162,-.3604,5.2499;.2046,2.7184,4.4033;/R:/0/N:1,2,4,5/E:(2,3,4) 10 10 -1.19826919 0.00532471 0.00100000 F 0.00237633 0.00066667 F 0.00532471 0.00237633 0.02623489 0.01000000 F 0.01039344 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9418,1.3057,3.0937;.8942,2.6758,3.7038;4.384,1.9902,4.0002;1.7523,.0505,4.3655;3.5993,1.9644,3.4044;1.9405,-.3489,5.2479;.1884,2.7173,4.3921;/R:/0/N:1,2,4,5/E:(2,3,4) 11 11 -1.19837830 0.00465439 0.00100000 F 0.00220746 0.00066667 F 0.00465439 0.00220746 0.12091866 0.01000000 F 0.05684190 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9249,1.3407,3.1332;.9358,2.7319,3.7955;4.3702,1.8797,3.9963;1.7641,.0577,4.3811;3.597,1.9808,3.3927;2.0382,-.3499,5.2375;.0702,2.7142,4.2712;/R:/0/N:1,2,4,5/E:(2,3,4) 12 12 -1.19854603 0.00513954 0.00100000 F 0.00248578 0.00066667 F 0.00513954 0.00248578 0.03219446 0.01000000 F 0.01156125 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.932,1.3393,3.1336;.9358,2.7303,3.7904;4.3882,1.8994,3.9819;1.7561,.0613,4.3845;3.6023,1.9858,3.3927;2.006,-.3567,5.2428;.08,2.6957,4.2818;/R:/0/N:1,2,4,5/E:(2,3,4) 13 13 -1.19869812 0.00423673 0.00100000 F 0.00190238 0.00066667 F 0.00423673 0.00190238 0.06523145 0.01000000 F 0.02518838 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9492,1.3421,3.1348;.9253,2.7303,3.7688;4.4256,1.9197,3.9515;1.7405,.0758,4.3914;3.6141,2.0059,3.3971;1.9408,-.3615,5.2528;.105,2.6429,4.311;/R:/0/N:1,2,4,5/E:(2,3,4) 14 14 -1.19889306 0.00344660 0.00100000 F 0.00148745 0.00066667 F 0.00344660 0.00148745 0.03740618 0.01000000 F 0.01535807 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9498,1.3547,3.148;.9287,2.7472,3.787;4.4297,1.8823,3.9383;1.7416,.0831,4.3992;3.6154,2.0268,3.3997;1.9522,-.3627,5.2537;.083,2.6238,4.2816;/R:/0/N:1,2,4,5/E:(2,3,4) 15 15 -1.19896987 0.00326222 0.00100000 F 0.00175924 0.00066667 F 0.00326222 0.00175924 0.07377634 0.01000000 F 0.02232109 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9517,1.371,3.1539;.9184,2.7655,3.7818;4.4163,1.8085,3.9292;1.7506,.0984,4.4034;3.6116,2.0656,3.4174;1.9764,-.3489,5.2532;.0753,2.5951,4.2687;/R:/0/N:1,2,4,5/E:(2,3,4) 16 16 -1.19904415 0.00751009 0.00100000 F 0.00257473 0.00066667 F 0.00751009 0.00257473 0.05027942 0.01000000 F 0.01933494 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9529,1.3773,3.1465;.8922,2.762,3.7475;4.395,1.7582,3.9393;1.7649,.1053,4.3965;3.6076,2.0815,3.4379;2.0055,-.3316,5.2483;.0824,2.6023,4.2916;/R:/0/N:1,2,4,5/E:(2,3,4) 17 17 -1.19912095 0.00789213 0.00100000 F 0.00267047 0.00066667 F 0.00789213 0.00267047 0.06951403 0.01000000 F 0.02679432 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9511,1.3976,3.1632;.8719,2.7731,3.7389;4.3912,1.6887,3.9083;1.7952,.1206,4.4083;3.6011,2.1015,3.4831;2.0442,-.3456,5.2432;.0458,2.6192,4.2626;/R:/0/N:1,2,4,5/E:(2,3,4) 18 18 -1.19923952 0.00660722 0.00100000 F 0.00275540 0.00066667 F 0.00660722 0.00275540 0.03450801 0.01000000 F 0.01514611 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.96,1.3983,3.1744;.8609,2.7617,3.7236;4.4055,1.6812,3.8738;1.8038,.1225,4.4198;3.599,2.1219,3.5116;2.0335,-.3705,5.2447;.0377,2.6399,4.2596;/R:/0/N:1,2,4,5/E:(2,3,4) 19 19 -1.19954330 0.00504352 0.00100000 F 0.00250107 0.00066667 F 0.00504352 0.00250107 0.04542180 0.01000000 F 0.02350803 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9751,1.3792,3.1842;.8652,2.7337,3.7158;4.4357,1.7264,3.8369;1.793,.1081,4.4338;3.598,2.1445,3.5214;1.9881,-.4082,5.2515;.0453,2.6715,4.264;/R:/0/N:1,2,4,5/E:(2,3,4) 20 20 -1.19988612 0.00246184 0.00100000 F 0.00084277 0.00066667 F 0.00246184 0.00084277 0.01409292 0.01000000 F 0.00686867 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9802,1.3817,3.1903;.8607,2.7317,3.7113;4.4336,1.7127,3.8228;1.7944,.1087,4.4377;3.5991,2.1574,3.5352;1.9918,-.4136,5.2509;.0407,2.6764,4.2594;/R:/0/N:1,2,4,5/E:(2,3,4) 21 21 -1.19986897 0.00226179 0.00100000 F 0.00073904 0.00066667 F 0.00226179 0.00073904 0.01089106 0.01000000 F 0.00422284 0.00666667 T Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9795,1.3849,3.1899;.8589,2.7317,3.7158;4.433,1.7038,3.8241;1.7915,.1101,4.4363;3.6017,2.1555,3.5373;2.0027,-.4079,5.249;.0331,2.677,4.2551;/R:/0/N:1,2,4,5/E:(2,3,4) 22 22 -1.19988911 0.00166914 0.00100000 F 0.00066888 0.00066667 F 0.00166914 0.00066888 0.02517349 0.01000000 F 0.00880378 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9723,1.3878,3.1851;.8591,2.7356,3.724;4.4299,1.694,3.8366;1.7852,.1118,4.4318;3.6015,2.1426,3.5371;2.0279,-.3936,5.2436;.0246,2.677,4.2493;/R:/0/N:1,2,4,5/E:(2,3,4) 23 23 -1.19991930 0.00300711 0.00100000 F 0.00111400 0.00066667 F 0.00300711 0.00111400 0.00995067 0.01000000 T 0.00383323 0.00666667 T Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9713,1.3889,3.1863;.8566,2.7374,3.7211;4.4335,1.6921,3.8342;1.7767,.1129,4.4328;3.6009,2.1387,3.5442;2.0378,-.3906,5.2403;.0236,2.6757,4.2487;/R:/0/N:1,2,4,5/E:(2,3,4) 24 24 -1.19994200 0.00325205 0.00100000 F 0.00118428 0.00066667 F 0.00325205 0.00118428 0.03124078 0.01000000 F 0.00958604 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9651,1.3911,3.1844;.8557,2.7416,3.7251;4.4306,1.6797,3.8407;1.7655,.1141,4.4316;3.5984,2.1285,3.5526;2.0691,-.3774,5.2317;.0161,2.6777,4.2415;/R:/0/N:1,2,4,5/E:(2,3,4) 25 25 -1.19996282 0.00556110 0.00100000 F 0.00180372 0.00066667 F 0.00556110 0.00180372 0.09014892 0.01000000 F 0.02798526 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9524,1.3903,3.1867;.8553,2.7485,3.7295;4.4228,1.6476,3.8448;1.7246,.112,4.4375;3.5857,2.1087,3.5911;2.1592,-.3423,5.1986;.0004,2.6902,4.2193;/R:/0/N:1,2,4,5/E:(2,3,4) 26 26 -1.19998790 0.00877608 0.00100000 F 0.00279262 0.00066667 F 0.00877608 0.00279262 0.05261761 0.01000000 F 0.02068320 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9509,1.3902,3.2017;.8505,2.7544,3.7205;4.4299,1.6328,3.8251;1.6865,.1118,4.4552;3.5789,2.0987,3.6332;2.2118,-.3266,5.1676;-.0081,2.6939,4.2042;/R:/0/N:1,2,4,5/E:(2,3,4) 27 27 -1.20003992 0.00689192 0.00100000 F 0.00224970 0.00066667 F 0.00689192 0.00224970 0.03147946 0.01000000 F 0.01418028 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9605,1.3888,3.2164;.85,2.7564,3.7057;4.4463,1.657,3.798;1.6756,.1095,4.4687;3.5802,2.1088,3.6412;2.1883,-.3581,5.1724;-.0005,2.6928,4.2051;/R:/0/N:1,2,4,5/E:(2,3,4) 28 28 -1.20019318 0.00189417 0.00100000 F 0.00071863 0.00066667 F 0.00189417 0.00071863 0.01766177 0.01000000 F 0.00773047 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.964,1.3867,3.2289;.848,2.7583,3.6965;4.4542,1.6634,3.785;1.6579,.1081,4.4795;3.5812,2.1098,3.6521;2.1939,-.3638,5.1627;.0012,2.6926,4.2028;/R:/0/N:1,2,4,5/E:(2,3,4) 29 29 -1.20017040 0.00145262 0.00100000 F 0.00062383 0.00066667 T 0.00145262 0.00062383 0.01988724 0.01000000 F 0.00702365 0.00666667 F Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9657,1.3865,3.2274;.8487,2.7572,3.6968;4.456,1.6716,3.786;1.6677,.1083,4.4766;3.5841,2.1157,3.6406;2.174,-.3759,5.1733;.0042,2.6917,4.2068;/R:/0/N:1,2,4,5/E:(2,3,4) 30 30 -1.20020759 0.00077559 0.00100000 T 0.00035574 0.00066667 T 0.00077559 0.00035574 0.01702896 0.01000000 F 0.00577042 0.00666667 T Cartesian 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9642,1.3866,3.2287;.8482,2.7581,3.6969;4.4524,1.6628,3.7858;1.6617,.1089,4.4796;3.5819,2.1127,3.6495;2.191,-.3678,5.1645;.001,2.6938,4.2026;/R:/0/N:1,2,4,5/E:(2,3,4) 31 31 CONVERGED -1.20018597 0.00063964 0.00100000 T 0.00032192 0.00066667 T 0.00063964 0.00032192 0.00282479 0.01000000 T 0.00127380 0.00666667 T NOSYM 2 Nb O H O O H H 92.90637600 15.99491400 1.00782500 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 335.3115 339.4304 526.5786 1 NOSYM 298.15 40.803 25.597 14.230 80.631 0.889 0.889 23.684 25.461 2.981 2.981 13.509 19.471 265.42 39.26 313.99 0.930499 -223.339 -111.842 50.833 177.301 210.933 220.540 364.173 445.165 542.171 786.302 786.813 827.216 3520.382 3529.519 3548.617 Nb O H O O H H -0.002 -0.003 -0.013 -0.002 -0.019 -0.008 -0.007 -0.111 -0.348 0.024 -0.007 -0.024 -0.010 0.014 0.065 -0.257 0.421 0.490 0.290 0.200 0.504 0.005 0.008 0.015 -0.026 -0.015 -0.065 0.040 -0.200 -0.758 -0.055 -0.029 0.017 0.019 0.013 0.031 0.437 -0.091 -0.402 0.042 0.082 0.063 -0.012 -0.002 0.003 -0.013 0.018 -0.078 -0.129 -0.122 0.443 0.055 0.007 0.003 0.005 0.004 0.011 0.121 -0.368 -0.307 0.361 0.245 0.572 0.030 -0.014 0.060 0.001 0.003 -0.054 0.067 0.272 -0.135 -0.169 -0.087 -0.110 0.027 0.172 -0.199 -0.726 -0.405 0.096 0.160 0.056 0.220 0.045 -0.009 -0.060 -0.065 -0.185 0.185 0.042 0.103 0.103 -0.237 0.237 0.128 0.022 0.029 0.006 -0.019 -0.133 -0.295 0.228 -0.441 0.646 0.011 0.060 0.034 -0.272 -0.115 -0.079 -0.055 -0.650 0.042 0.055 0.037 -0.045 0.192 -0.206 -0.093 -0.401 -0.048 0.245 -0.197 -0.344 0.021 -0.010 -0.012 -0.012 0.047 -0.017 0.033 -0.272 -0.557 -0.236 0.061 0.066 0.019 0.004 0.080 0.048 -0.449 -0.510 0.003 -0.122 0.073 -0.238 -0.003 -0.000 -0.002 -0.021 0.041 -0.024 0.370 0.597 -0.354 0.068 0.052 0.006 -0.037 -0.089 0.049 -0.332 -0.451 -0.042 0.060 -0.184 0.085 0.000 -0.012 0.002 0.005 0.120 -0.020 -0.145 -0.244 -0.027 0.005 -0.013 -0.008 -0.015 0.031 0.007 0.050 0.073 0.022 0.172 -0.917 0.154 -0.101 0.026 0.011 0.242 -0.241 -0.114 0.404 0.353 0.114 0.015 0.009 -0.026 0.287 0.092 0.075 0.038 0.091 0.012 0.265 -0.608 -0.107 -0.027 -0.110 0.016 -0.183 0.213 0.095 0.337 0.187 -0.010 0.029 0.243 -0.247 0.291 0.125 0.080 0.240 0.388 -0.296 -0.279 0.383 -0.045 -0.013 0.007 -0.090 -0.163 0.184 0.067 0.336 0.170 0.102 -0.055 -0.330 0.340 0.296 0.111 0.078 -0.178 -0.451 0.371 -0.171 0.180 0.081 -0.000 0.000 0.000 -0.016 -0.001 0.009 0.816 -0.410 0.132 0.008 -0.007 0.010 -0.051 0.026 -0.008 -0.127 0.115 -0.166 0.254 0.016 -0.150 0.000 -0.000 0.000 0.042 0.003 -0.025 0.087 -0.043 0.015 0.020 -0.018 0.026 -0.006 0.003 -0.001 -0.319 0.292 -0.417 -0.678 -0.043 0.406 -0.000 -0.000 -0.000 -0.029 -0.001 0.017 -0.325 0.162 -0.052 0.025 -0.024 0.034 0.022 -0.010 0.003 -0.403 0.370 -0.529 0.456 0.028 -0.272 -223.339266 -111.841786 50.833007 177.301057 210.933178 220.540401 364.173039 445.165198 542.171301 786.302343 786.812913 827.215596 3520.381707 3529.518916 3548.616862 2019.864946 8648.012517 13391.472823 1653.041745 720.511645 1434.468451 6074.315293 453.426045 2493.915432 1152.679755 797.651704 165.823758 1084.265131 851.267223 611.722935 -113.074711 -242.436760 170.628753 73.463771 38.094649 79.297086 554.476560 50.594783 338.919313 227.183249 157.312360 34.382982 956.760676 753.111875 544.116562 -223.339 -111.842 263.193 381.338 -0.071 0.176 0.218 0.035 0.245 -0.464 109.937 241.343 0.00960314 0.02915445 3.663286 5.297736 1.000000 298.150000 335.3115 339.4304 526.5786 1 NOSYM 298.15 40.803 25.597 16.905 83.305 0.889 0.889 25.105 26.882 2.981 2.981 16.760 22.721 140.90457999999998 AuxInfo=1/1/N:1;2;5;4/rA:7nNbOHOOHH/rB:s1;;s1;s1s3;s4;s2;/rC:1.9642,1.3866,3.2287;.8482,2.7581,3.6969;4.4524,1.6628,3.7858;1.6617,.1089,4.4796;3.5819,2.1127,3.6495;2.191,-.3678,5.1645;.001,2.6938,4.2026;/R:/0/N:1,2,4,5/E:(2,3,4) 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 -26.544 -15.136 -14.856 -14.552 -11.767 -11.539 -11.142 -10.648 -10.451 -10.060 -5.546 -5.361 -5.159 -3.358 -3.038 -1.716 -0.075 0.202 0.365 1.792 A A A A A A A A A A A A A A A A A A A A 0.00000000005471 0.00002015295783 0.00002155463242 1 2 3 4 5 6 7 41 8 8 8 1 1 1 1.964172 1.386601 3.228717 0.848185 2.758060 3.696902 1.661749 0.108890 4.479550 3.581932 2.112747 3.649489 4.452353 1.662802 3.785806 2.191029 -0.367755 5.164483 0.001030 2.693750 4.202562 1 3 -3 1.964172 1.386601 3.228717 Rho 0.1107174E+06 3,-3 2 3 -3 0.848185 2.758060 3.696902 Rho 0.3188398E+03 3,-3 3 3 -3 1.661749 0.108890 4.479550 Rho 0.3187836E+03 3,-3 4 3 -3 3.581932 2.112747 3.649489 Rho 0.3188321E+03 3,-3 5 3 -3 4.452353 1.662802 3.785806 Rho 0.4276161E+00 3,-3 6 3 -3 2.191029 -0.367755 5.164483 Rho 0.4251917E+00 3,-3 7 3 -3 0.001030 2.693750 4.202562 Rho 0.4304943E+00 3,-3 8 3 -1 0.184257 2.704806 4.093677 Rho 0.3173999E+00 |GRAD(Rho)| 0.8445935E-15 GRAD(Rho)x -0.5892482E-15 GRAD(Rho)y 0.5636965E-15 GRAD(Rho)z -0.2199342E-15 Laplacian -0.1792210E+01 (-1/4)Del**2(Rho)) 0.4480526E+00 Diamond 0.6226746E+01 Metallicity -0.5678523E+01 Ellipticity 0.4236925E-02 Gb(Abramov) 0.1253445E+00 Vb(Abramov) -0.6987415E+00 Hb(Abramov) -0.5733971E+00 Ex_ueg -0.1599045E+00 Ec_ueg -0.1995398E-01 Delta_ex 0.1778133E+00 Delta_ec 0.6268818E-01 Delta_et -0.1482525E+01 Pxc 0.8013666E+01 Qxc 0.2836473E+01 3,-1 9 3 -1 1.351636 2.086036 3.494082 Rho 0.1759864E+00 |GRAD(Rho)| 0.1548225E-10 GRAD(Rho)x -0.9859079E-11 GRAD(Rho)y 0.1119033E-10 GRAD(Rho)z 0.4156343E-11 Laplacian 0.6682980E+00 (-1/4)Del**2(Rho)) -0.1670745E+00 Diamond 0.1677345E+01 Metallicity 0.5698685E+01 Ellipticity 0.1143458E+00 Gb(Abramov) 0.2700672E+00 Vb(Abramov) -0.3730598E+00 Hb(Abramov) -0.1029927E+00 Ex_ueg -0.7283784E-01 Ec_ueg -0.1012728E-01 Delta_ex -0.7496885E-01 Delta_ec 0.1680587E-01 Delta_et -0.2297422E+00 Pxc 0.7192240E+01 Qxc -0.4460872E+01 3,-1 10 3 -1 1.842869 0.711628 3.903661 Rho 0.1788865E+00 |GRAD(Rho)| 0.5905430E-15 GRAD(Rho)x -0.2010246E-15 GRAD(Rho)y 0.3268870E-15 GRAD(Rho)z -0.4488597E-15 Laplacian 0.7347776E+00 (-1/4)Del**2(Rho)) -0.1836944E+00 Diamond 0.1893851E+01 Metallicity 0.5326230E+01 Ellipticity 0.9809645E-01 Gb(Abramov) 0.2855293E+00 Vb(Abramov) -0.3873643E+00 Hb(Abramov) -0.1018350E+00 Ex_ueg -0.7444265E-01 Ec_ueg -0.1031765E-01 Delta_ex -0.8286668E-01 Delta_ec 0.1858401E-01 Delta_et -0.2550656E+00 Pxc 0.7215076E+01 Qxc -0.4459030E+01 3,-1 11 3 -1 2.079147 -0.265344 5.017916 Rho 0.3159874E+00 |GRAD(Rho)| 0.1522558E-14 GRAD(Rho)x 0.1108961E-14 GRAD(Rho)y -0.1017068E-14 GRAD(Rho)z -0.2322924E-15 Laplacian -0.1833583E+01 (-1/4)Del**2(Rho)) 0.4583958E+00 Diamond 0.6322451E+01 Metallicity -0.5509288E+01 Ellipticity 0.5964726E-02 Gb(Abramov) 0.1153085E+00 Vb(Abramov) -0.6890129E+00 Hb(Abramov) -0.5737043E+00 Ex_ueg -0.1589564E+00 Ec_ueg -0.1985037E-01 Delta_ex 0.1816510E+00 Delta_ec 0.6404356E-01 Delta_et -0.1512133E+01 Pxc 0.8007731E+01 Qxc 0.2836366E+01 3,-1 12 3 -1 2.836136 1.734798 3.451132 Rho 0.1779597E+00 |GRAD(Rho)| 0.4073992E-13 GRAD(Rho)x -0.3916409E-13 GRAD(Rho)y -0.5548486E-14 GRAD(Rho)z -0.9753429E-14 Laplacian 0.6944739E+00 (-1/4)Del**2(Rho)) -0.1736185E+00 Diamond 0.1782468E+01 Metallicity 0.5586762E+01 Ellipticity 0.1108092E+00 Gb(Abramov) 0.2774065E+00 Vb(Abramov) -0.3811945E+00 Hb(Abramov) -0.1037880E+00 Ex_ueg -0.7392887E-01 Ec_ueg -0.1025677E-01 Delta_ex -0.7824870E-01 Delta_ec 0.1763952E-01 Delta_et -0.2420974E+00 Pxc 0.7207815E+01 Qxc -0.4435989E+01 3,-1 13 3 -1 4.264041 1.757252 3.756263 Rho 0.3156756E+00 |GRAD(Rho)| 0.8556043E-12 GRAD(Rho)x 0.1005711E-12 GRAD(Rho)y 0.8416837E-12 GRAD(Rho)z 0.1162444E-12 Laplacian -0.1793136E+01 (-1/4)Del**2(Rho)) 0.4482839E+00 Diamond 0.6205706E+01 Metallicity -0.5624299E+01 Ellipticity 0.6485731E-02 Gb(Abramov) 0.1213578E+00 Vb(Abramov) -0.6909996E+00 Hb(Abramov) -0.5696418E+00 Ex_ueg -0.1587473E+00 Ec_ueg -0.1982751E-01 Delta_ex 0.1774640E+00 Delta_ec 0.6282908E-01 Delta_et -0.1482144E+01 Pxc 0.8006416E+01 Qxc 0.2824552E+01 3,-1 1 2 3 4 5 6 9 10 12 8 13 11 1 1 1 2 3 4 2 4 5 7 5 6 1.829078 1.813446 1.822494 0.988685 0.989275 0.988160 1.831277 1.816022 1.824836 0.988929 0.989517 0.988572 23 22 22 16 16 17 1 2 3 4 5 6 7 Nb O H O O H H 2.7197 -0.6054 0.3648 -0.5875 -0.6024 0.3502 0.3607 1.9573 1.9003 0.5546 1.8943 1.8989 0.5682 0.5587 5.9378 4.6736 0.0806 4.6641 4.6717 0.0816 0.0806 2.3852 0.0315 0.0000 0.0292 0.0318 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 Nb O H O O H H 3.154663 -0.597653 0.211726 -0.599659 -0.595074 0.221334 0.204663 2.545569 -0.657875 0.460426 -0.685937 -0.638729 0.500777 0.475768 2.988195 -0.926136 0.570396 -1.007032 -0.883565 0.655348 0.602794 19.99052987 10.34643609 32.23870590 39.31925969 -6.04483901 18.52084379 75.12381862 -54.66491190 35.58585578 60.70975091 -27.0189 18.1922 4.7758 -16.6395 -11.9683 -32.6587 Feb17-2021 11:43:44 Nodes: 1 Procs: 1 Feb17-2021 11:43:44 Nodes: 1 Procs: 1 0 Feb17-2021 11:43:45 Nodes: 1 Procs: 1 Feb17-2021 11:43:45 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb17-2021 11:43:46 Nodes: 1 Procs: 1 Feb17-2021 11:43:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb17-2021 11:43:48 Nodes: 2 Procs: 56 *** (NO TITLE) *** 2 -1.07596585 -1.15169263 -1.18448711 -1.19285298 -1.19466027 -1.19546092 -1.19594601 -1.19760718 -1.19796981 -1.19826919 -1.19837830 -1.19854603 -1.19869812 -1.19889306 -1.19896987 -1.19904415 -1.19912095 -1.19923952 -1.19954330 -1.19988612 -1.19986897 -1.19988911 -1.19991930 -1.19994200 -1.19996282 -1.19998790 -1.20003992 -1.20019318 -1.20017040 -1.20020759 -1.20018597 GEOMETRY CONVERGED