ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 23:07:26 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.1671,1.4112,3.1279;1.6531,.4489,.8826;4.4331,2.2696,3.9902;.8377,2.4057,4.2109;4.0662,1.6355,3.3398;1.8757,.0662,4.5091;.5866,3.2446,3.775;1.7665,.0546,1.7716;1.8848,2.82,1.791;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 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.Ta ADF 2019 Mar31-2021 23:07:23 1 1 Tantalum TZP 4d t21.H ADF 2019 Mar31-2021 23:07:22 1 1 Hydrogen TZP t21.O ADF 2019 Mar31-2021 23:07:24 1 1 Oxygen TZP 1s 1 1 -2.40198909 0.05238432 0.00100000 F 0.02382145 0.00066667 F 0.05238432 0.02382145 0.05401450 0.01000000 F 0.02444166 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.1507,1.3998,3.1478;1.6586,.4741,.8894;4.4471,2.2784,3.9978;.827,2.446,4.2261;4.0811,1.6469,3.3542;1.8911,.0403,4.4664;.6126,3.2637,3.7335;1.7609,.0411,1.7586;1.8417,2.766,1.8243;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 2 2 -2.40871144 0.02484452 0.00100000 F 0.01242738 0.00066667 F 0.02484452 0.01242738 0.07778517 0.01000000 F 0.03059206 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.1313,1.3975,3.1547;1.669,.5097,.9011;4.4557,2.3014,4.0135;.8378,2.4811,4.2822;4.0998,1.665,3.3703;1.8599,.0464,4.4085;.6601,3.2546,3.7117;1.7651,.0124,1.7368;1.792,2.6882,1.8192;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 3 3 -2.41206487 0.01786186 0.00100000 F 0.00679041 0.00066667 F 0.01786186 0.00679041 0.05110456 0.01000000 F 0.01841321 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.1274,1.3881,3.1582;1.6867,.5249,.907;4.4415,2.3158,4.0177;.8595,2.502,4.2981;4.0999,1.6725,3.3724;1.834,.0242,4.3965;.7002,3.2659,3.7048;1.7807,-.0026,1.7256;1.7409,2.6656,1.8178;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 4 4 -2.41317457 0.01634848 0.00100000 F 0.00509058 0.00066667 F 0.01634848 0.00509058 0.27016397 0.01000000 F 0.10272025 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.1066,1.3498,3.166;1.7897,.5977,.9467;4.3407,2.3856,4.0274;1.0217,2.6084,4.3954;4.084,1.708,3.3746;1.6529,-.043,4.3225;.9069,3.2944,3.6958;1.8976,-.0676,1.6626;1.4707,2.523,1.8071;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 5 5 -2.41686824 0.01908649 0.00100000 F 0.00924131 0.00066667 F 0.01908649 0.00924131 0.23171885 0.01000000 F 0.09085142 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.0839,1.3242,3.1623;1.8792,.6262,.9716;4.24,2.4282,4.0236;1.197,2.6913,4.4696;4.0557,1.7291,3.3654;1.4741,-.0506,4.2509;1.0575,3.3158,3.712;2.0444,-.1113,1.6074;1.239,2.4036,1.8353;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 6 6 -2.41982335 0.03930069 0.00100000 F 0.01688017 0.00066667 F 0.03930069 0.01688017 0.14552469 0.01000000 F 0.06110410 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.0676,1.3114,3.1528;1.9286,.6145,.9615;4.174,2.4348,4.0156;1.3336,2.7417,4.5121;4.028,1.7275,3.3526;1.3519,-.0215,4.2162;1.1099,3.3394,3.746;2.1837,-.1287,1.571;1.0935,2.3373,1.8702;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 7 7 -2.42383520 0.06927669 0.00100000 F 0.02320932 0.00066667 F 0.06927669 0.02320932 0.17894775 0.01000000 F 0.06110410 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:2.0482,1.3026,3.1375;1.9337,.5429,.8836;4.1291,2.3972,4.0042;1.4599,2.7869,4.5312;3.9789,1.6874,3.3389;1.286,.0415,4.2313;1.0536,3.3991,3.8286;2.3626,-.1107,1.5404;1.0188,2.3096,1.9023;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 8 8 -2.42919173 0.08258958 0.00100000 F 0.03150825 0.00066667 F 0.08258958 0.03150825 0.31580031 0.01000000 F 0.14962879 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.9705,1.3159,3.0869;2.1686,.5303,.8934;3.9745,2.4496,3.9376;1.7757,2.8096,4.6238;3.9017,1.7164,3.2827;.974,.1887,4.1039;1.2285,3.406,4.0232;2.5633,-.1406,1.5405;.7139,2.0805,1.9062;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 9 9 -2.42773858 0.12992354 0.00100000 F 0.03922369 0.00066667 F 0.12992354 0.03922369 0.06150500 0.01000000 F 0.02848585 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.9686,1.3078,3.0957;2.1464,.5136,.8745;3.9939,2.4321,3.9438;1.7299,2.821,4.5932;3.9094,1.7058,3.2862;1.0317,.1453,4.1351;1.1844,3.4216,4.0119;2.5311,-.1258,1.5437;.7754,2.1349,1.914;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 10 10 -2.43541183 0.10153164 0.00100000 F 0.03042387 0.00066667 F 0.10153164 0.03042387 0.11241522 0.01000000 F 0.06182206 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8712,1.2972,3.0741;2.2588,.4225,.836;3.9073,2.4321,3.9184;1.8127,2.8392,4.5429;3.8543,1.7197,3.2543;.986,.0841,4.0876;1.272,3.5051,4.1106;2.5912,-.081,1.5883;.7173,2.1375,1.9858;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 11 11 -2.44544465 0.03836250 0.00100000 F 0.01628929 0.00066667 F 0.03836250 0.01628929 0.10639158 0.01000000 F 0.05592194 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8661,1.2757,3.1136;2.2245,.473,.7911;3.9648,2.3971,3.949;1.7385,2.8537,4.4944;3.8741,1.6792,3.2963;1.0924,.009,4.1897;1.2207,3.5358,4.0477;2.4903,-.0128,1.5831;.7994,2.1456,1.9332;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 12 12 -2.44793735 0.02526574 0.00100000 F 0.00944438 0.00066667 F 0.02526574 0.00944438 0.17361356 0.01000000 F 0.06130895 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8481,1.3266,3.0633;2.2432,.2993,.7898;3.937,2.4129,3.9551;1.7444,2.8325,4.5156;3.8667,1.7158,3.2752;1.1031,-.0353,4.0511;1.2788,3.5957,4.1257;2.5435,-.0324,1.6559;.7062,2.2412,1.9662;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 13 13 -2.44839711 0.02265883 0.00100000 F 0.00711479 0.00066667 F 0.02265883 0.00711479 0.04622246 0.01000000 F 0.01880170 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.837,1.3152,3.0679;2.2691,.3269,.7816;3.9199,2.4133,3.9502;1.7697,2.8304,4.5133;3.8621,1.709,3.2764;1.0708,-.0106,4.0781;1.305,3.5896,4.1253;2.558,-.0124,1.6442;.6792,2.1949,1.9612;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 14 14 -2.44984592 0.01476045 0.00100000 F 0.00530598 0.00066667 F 0.01476045 0.00530598 0.06406790 0.01000000 F 0.02642699 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8244,1.3018,3.076;2.3221,.3771,.7668;3.9034,2.402,3.9447;1.8071,2.8378,4.4982;3.8679,1.6878,3.2793;1.0372,.0197,4.1095;1.3186,3.5877,4.1173;2.5574,.0117,1.6357;.6327,2.1309,1.9705;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 15 15 -2.45069384 0.00610586 0.00100000 F 0.00235949 0.00066667 F 0.00610586 0.00235949 0.09451655 0.01000000 F 0.03969478 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.844,1.2809,3.0915;2.2276,.3961,.7426;3.9087,2.4043,3.9856;1.725,2.8179,4.5027;3.8785,1.6851,3.3249;1.0911,.0236,4.1609;1.3545,3.5861,4.0418;2.5447,.0482,1.592;.6966,2.1141,1.9561;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 16 16 -2.44989047 0.01809500 0.00100000 F 0.00658966 0.00066667 F 0.01809500 0.00658966 0.04058369 0.01000000 F 0.02106609 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8322,1.2938,3.078;2.2624,.3634,.7529;3.893,2.4114,3.9692;1.7504,2.8143,4.5128;3.8657,1.6971,3.3037;1.0673,.013,4.1269;1.376,3.6001,4.0801;2.5679,.035,1.6142;.656,2.1283,1.9603;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 17 17 -2.45061408 0.00548973 0.00100000 F 0.00224230 0.00066667 F 0.00548973 0.00224230 0.05075831 0.01000000 F 0.01675469 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8245,1.2917,3.0773;2.3131,.3843,.7431;3.8828,2.3939,3.9683;1.7756,2.8282,4.4948;3.8691,1.6818,3.2982;1.0623,.0177,4.1348;1.3683,3.6094,4.0805;2.5569,.0365,1.6191;.618,2.113,1.9821;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 18 18 -2.45080050 0.00233604 0.00100000 F 0.00092105 0.00066667 F 0.00233604 0.00092105 0.06896104 0.01000000 F 0.02743309 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8224,1.285,3.0813;2.3821,.4308,.7367;3.8896,2.3754,3.9535;1.8149,2.8544,4.4607;3.8772,1.6447,3.303;1.0628,.0334,4.1663;1.3078,3.5933,4.0778;2.5171,.0285,1.6135;.597,2.1107,2.0052;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 19 19 -2.45091460 0.00469650 0.00100000 F 0.00160582 0.00066667 F 0.00469650 0.00160582 0.16043854 0.01000000 F 0.05101590 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.8094,1.2857,3.0743;2.5425,.4633,.7479;3.8794,2.3542,3.9175;1.8994,2.9101,4.3902;3.8778,1.5964,3.297;1.0588,.0538,4.1829;1.2222,3.5641,4.1279;2.4407,.0049,1.6053;.5406,2.1238,2.0553;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 20 20 -2.45121528 0.00728557 0.00100000 F 0.00273520 0.00066667 F 0.00728557 0.00273520 0.14463108 0.01000000 F 0.04592215 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.7917,1.2952,3.0604;2.6871,.4443,.7903;3.8758,2.362,3.8539;1.9541,2.9498,4.3396;3.8628,1.5692,3.2794;1.0404,.0707,4.1747;1.1689,3.5175,4.2172;2.3849,-.0141,1.5984;.505,2.1616,2.0843;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 21 21 -2.45144698 0.00663825 0.00100000 F 0.00230641 0.00066667 F 0.00663825 0.00230641 0.05170062 0.01000000 F 0.02168642 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.789,1.2991,3.0622;2.6557,.4238,.7945;3.8823,2.386,3.8375;1.9364,2.9241,4.3913;3.8451,1.5956,3.2631;1.0241,.0521,4.1422;1.1968,3.5326,4.2114;2.4182,-.0346,1.621;.5233,2.1777,2.075;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 22 22 -2.45159423 0.00451950 0.00100000 F 0.00190598 0.00066667 F 0.00451950 0.00190598 0.04666129 0.01000000 F 0.01908347 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.7826,1.2995,3.0649;2.7023,.4332,.8188;3.9066,2.3892,3.7999;1.9439,2.9324,4.3789;3.8412,1.5796,3.2558;1.0103,.0664,4.1569;1.1636,3.4972,4.2323;2.3919,-.0315,1.6175;.5283,2.1904,2.0731;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 23 23 -2.45175470 0.00355894 0.00100000 F 0.00160029 0.00066667 F 0.00355894 0.00160029 0.08666709 0.01000000 F 0.02704894 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.7676,1.3058,3.0608;2.789,.4219,.8618;3.922,2.3935,3.7533;1.9626,2.9414,4.3645;3.8299,1.5724,3.2304;.9862,.0801,4.1547;1.1416,3.4619,4.2766;2.3598,-.0274,1.6154;.512,2.2066,2.0805;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 24 24 -2.45190835 0.00290554 0.00100000 F 0.00151584 0.00066667 F 0.00290554 0.00151584 0.11665022 0.01000000 F 0.03900933 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.7466,1.3176,3.0527;2.9056,.3908,.9357;3.944,2.401,3.6859;1.9823,2.9505,4.3485;3.813,1.5687,3.1896;.9521,.0995,4.1462;1.1174,3.4083,4.3433;2.3196,-.0133,1.6083;.4902,2.2331,2.0879;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 25 25 -2.45199435 0.00627607 0.00100000 F 0.00321030 0.00066667 F 0.00627607 0.00321030 0.06171180 0.01000000 F 0.02214599 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.7332,1.3246,3.0512;2.9674,.3758,.9866;3.9629,2.397,3.6474;1.9808,2.9382,4.3629;3.8019,1.5738,3.1454;.9278,.1102,4.1426;1.1119,3.3921,4.364;2.3077,.0022,1.6082;.4772,2.2425,2.0899;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 26 26 -2.45223295 0.00998434 0.00100000 F 0.00418726 0.00066667 F 0.00998434 0.00418726 0.29772324 0.01000000 F 0.11203370 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6814,1.3752,3.0089;3.2116,.1895,1.2843;3.9956,2.4182,3.4848;2.0065,2.9045,4.39;3.7468,1.6301,2.9646;.8373,.1529,4.0653;1.1081,3.281,4.5378;2.2753,.086,1.5625;.4081,2.3189,2.0998;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 27 27 -2.45242849 0.01848953 0.00100000 F 0.00804348 0.00066667 F 0.01848953 0.00804348 0.30565612 0.01000000 F 0.11944031 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.7334,1.3209,3.052;2.9523,.3934,.9786;3.9504,2.3841,3.6757;1.9725,2.914,4.3882;3.8007,1.5908,3.1247;.929,.1103,4.149;1.1395,3.4271,4.3423;2.3184,-.0056,1.6082;.4746,2.2214,2.0793;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 28 28 -2.45249235 0.00665150 0.00100000 F 0.00289916 0.00066667 F 0.00665150 0.00289916 0.08684578 0.01000000 F 0.03218672 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.7156,1.3333,3.0407;3.0391,.3507,1.0565;3.9532,2.3883,3.6267;1.9806,2.9035,4.396;3.7831,1.6039,3.0697;.9036,.1195,4.1293;1.1404,3.4068,4.395;2.3025,.0062,1.6002;.4527,2.2442,2.0841;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 29 29 -2.45286323 0.00705930 0.00100000 F 0.00317516 0.00066667 F 0.00705930 0.00317516 0.17814175 0.01000000 F 0.06579644 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.685,1.3605,3.014;3.1766,.2419,1.2347;3.9465,2.4142,3.5307;1.9985,2.8721,4.4175;3.7505,1.6457,2.9611;.8536,.1352,4.0755;1.1551,3.3606,4.5078;2.2843,.0347,1.5753;.4205,2.2913,2.0816;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 30 30 -2.45340320 0.00886545 0.00100000 F 0.00344102 0.00066667 F 0.00886545 0.00344102 0.07213225 0.01000000 F 0.02450684 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6765,1.371,3.0013;3.2096,.1998,1.3068;3.934,2.4274,3.5039;2.0056,2.8573,4.4227;3.7441,1.6682,2.9202;.839,.1435,4.0564;1.1677,3.3425,4.5573;2.2799,.0436,1.5604;.4143,2.303,2.0691;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 31 31 -2.45359540 0.00699404 0.00100000 F 0.00261617 0.00066667 F 0.00699404 0.00261617 0.03692085 0.01000000 F 0.01356031 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6752,1.3753,2.9924;3.2109,.1916,1.3376;3.9145,2.4329,3.5081;2.0121,2.8536,4.4132;3.7513,1.6821,2.9053;.8377,.155,4.0572;1.181,3.3311,4.5942;2.2709,.0401,1.5459;.4171,2.2946,2.0442;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 32 32 -2.45384184 0.00217039 0.00100000 F 0.00102297 0.00066667 F 0.00217039 0.00102297 0.05704838 0.01000000 F 0.02274353 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6714,1.3871,2.9809;3.2228,.1606,1.3946;3.9244,2.4366,3.4958;2.0216,2.8683,4.389;3.7559,1.6901,2.8888;.8317,.1797,4.0605;1.1734,3.2793,4.6439;2.2606,.0662,1.5216;.409,2.2883,2.0229;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 33 33 -2.45396114 0.00190243 0.00100000 F 0.00068192 0.00066667 F 0.00190243 0.00068192 0.02162863 0.01000000 F 0.00999451 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6702,1.3903,2.9774;3.2193,.1696,1.3944;3.9321,2.4258,3.5056;2.0233,2.889,4.3674;3.7597,1.6818,2.8966;.8383,.191,4.0718;1.1688,3.2602,4.6578;2.2567,.0721,1.5147;.4024,2.2764,2.0125;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 34 34 -2.45400209 0.00195123 0.00100000 F 0.00057878 0.00066667 T 0.00195123 0.00057878 0.01193111 0.01000000 F 0.00571395 0.00666667 T Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6683,1.3935,2.9746;3.2206,.1706,1.4008;3.9388,2.4183,3.5087;2.0236,2.9003,4.3564;3.7594,1.6786,2.8966;.8415,.1973,4.0758;1.1664,3.2482,4.6671;2.2562,.0781,1.5102;.396,2.2713,2.0079;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 35 35 -2.45401866 0.00188859 0.00100000 F 0.00059926 0.00066667 T 0.00188859 0.00059926 0.01202596 0.01000000 F 0.00532001 0.00666667 T Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6658,1.3971,2.9717;3.2239,.1706,1.4111;3.947,2.4063,3.5127;2.0216,2.9075,4.3505;3.7567,1.6784,2.89;.8465,.2007,4.0774;1.1643,3.2438,4.6737;2.2573,.0839,1.5057;.3877,2.2679,2.0054;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 36 36 -2.45404083 0.00137941 0.00100000 F 0.00053346 0.00066667 T 0.00137941 0.00053346 0.01059645 0.01000000 F 0.00496475 0.00666667 T Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6635,1.3999,2.9681;3.2272,.1665,1.4198;3.9507,2.3957,3.5206;2.0204,2.9124,4.3441;3.7538,1.6811,2.8849;.8527,.2009,4.0764;1.166,3.2454,4.6787;2.2583,.0897,1.4998;.3781,2.2648,2.0057;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 37 37 CONVERGED -2.45405641 0.00082694 0.00100000 T 0.00040961 0.00066667 T 0.00082694 0.00040961 0.00516214 0.01000000 T 0.00246440 0.00666667 T NOSYM -2 Ta H H O O O H O O 180.94799600 1.00782500 1.00782500 15.99491400 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 1.000000 298.150000 684.9149 752.7596 936.4162 1 NOSYM 298.15 42.611 27.670 19.364 89.645 0.889 0.889 29.970 31.747 2.981 2.981 23.250 29.212 351.19 99.69 479.28 1.148211 -18.036 136.017 197.319 215.206 227.064 268.175 279.944 291.818 298.035 419.943 427.884 462.437 507.033 713.166 722.647 748.528 761.911 823.414 3659.071 3676.767 3685.508 Ta H H O O O H O O -0.000 0.001 0.000 -0.003 0.074 -0.063 -0.035 0.189 -0.191 0.036 -0.152 0.157 -0.042 0.233 -0.238 -0.136 0.049 -0.041 0.065 -0.525 0.603 0.037 -0.183 0.178 0.107 0.061 -0.082 -0.003 0.008 -0.004 0.059 -0.325 0.325 0.070 -0.272 0.272 0.023 -0.022 0.014 0.007 -0.024 0.013 0.020 0.063 0.069 0.059 -0.502 0.587 -0.003 0.063 -0.054 -0.028 -0.099 -0.069 -0.047 0.002 0.015 0.296 0.610 0.197 0.090 -0.019 -0.120 0.300 -0.012 -0.118 0.065 -0.060 -0.064 -0.108 -0.042 -0.083 0.424 0.127 0.062 0.322 0.122 0.080 -0.095 -0.078 0.009 0.019 -0.083 0.099 -0.050 0.059 -0.104 -0.000 0.125 -0.174 -0.053 0.238 -0.243 -0.047 0.229 -0.277 -0.367 0.062 0.030 -0.061 0.130 -0.155 -0.099 0.395 -0.386 0.354 -0.008 -0.215 -0.007 -0.083 -0.070 0.154 0.096 0.015 -0.402 0.246 0.344 0.088 -0.006 -0.065 -0.036 0.249 0.228 -0.080 0.324 0.321 0.071 -0.211 0.096 0.151 0.066 -0.033 -0.035 0.299 0.308 0.017 0.000 0.003 -0.120 0.469 -0.544 0.052 0.001 -0.002 -0.047 0.081 -0.074 0.034 -0.032 0.041 -0.075 0.016 -0.067 -0.048 -0.459 0.462 -0.034 -0.037 0.010 -0.060 -0.032 0.066 0.034 0.007 -0.005 0.087 -0.442 0.428 0.205 -0.043 -0.077 -0.099 -0.066 0.086 0.107 -0.003 -0.091 -0.243 0.144 -0.069 -0.186 0.286 -0.489 0.013 0.007 -0.028 -0.172 -0.149 0.168 -0.007 0.003 0.000 0.046 0.674 -0.351 0.258 -0.070 -0.314 -0.156 -0.089 0.074 0.020 -0.177 -0.120 0.054 0.123 0.171 -0.249 -0.092 -0.162 0.121 0.052 -0.025 0.034 0.023 -0.049 0.004 0.003 -0.006 -0.171 0.390 -0.577 -0.237 0.321 -0.084 0.126 -0.092 0.110 -0.001 0.066 0.128 -0.032 0.085 0.048 0.183 0.351 -0.188 -0.097 0.020 -0.044 -0.030 -0.177 -0.123 0.000 0.001 -0.000 0.039 -0.186 0.207 -0.109 0.619 -0.679 -0.002 0.006 0.001 -0.003 -0.047 0.038 -0.002 -0.002 -0.002 0.003 -0.165 0.183 0.004 0.013 -0.022 0.002 0.003 0.005 -0.042 -0.003 0.003 -0.178 -0.096 -0.006 0.361 0.278 -0.035 -0.075 -0.243 -0.218 0.611 0.140 0.046 0.063 -0.043 0.042 -0.096 -0.309 -0.203 -0.181 0.135 0.168 0.048 0.057 -0.055 0.002 0.062 0.061 0.149 -0.284 -0.294 -0.141 0.045 0.092 -0.033 -0.430 -0.400 -0.118 0.059 0.074 -0.014 0.018 0.017 0.108 -0.216 -0.263 0.147 -0.335 -0.374 -0.013 0.016 0.024 0.066 0.006 -0.010 -0.153 0.031 0.083 -0.231 -0.055 -0.060 -0.043 -0.302 -0.269 -0.391 -0.063 0.006 -0.067 -0.032 0.013 -0.097 -0.354 -0.357 -0.142 0.359 0.399 -0.077 -0.005 -0.019 -0.001 -0.000 0.001 -0.015 0.262 0.279 0.286 -0.006 -0.042 0.071 0.025 0.020 -0.021 0.027 0.028 0.005 -0.001 -0.010 -0.394 -0.579 -0.518 -0.026 -0.026 -0.023 -0.004 -0.003 -0.014 -0.004 -0.000 0.003 0.037 -0.637 -0.668 0.105 -0.003 -0.040 0.037 0.026 0.022 0.001 -0.005 -0.005 -0.011 -0.014 0.011 -0.163 -0.231 -0.209 0.059 0.030 0.020 -0.033 0.018 -0.024 -0.015 0.063 -0.065 -0.010 -0.029 -0.199 0.466 -0.050 -0.064 0.016 0.004 0.006 -0.024 0.002 0.042 -0.257 -0.406 0.375 -0.018 -0.082 0.014 0.008 -0.011 0.015 0.402 -0.287 0.318 -0.001 0.006 0.001 0.005 0.023 0.018 -0.912 0.032 0.192 0.008 0.011 0.009 0.045 -0.041 -0.045 -0.005 -0.009 0.005 -0.170 -0.244 -0.183 0.007 0.001 0.000 0.022 -0.018 0.016 -0.056 -0.009 0.004 -0.011 -0.321 -0.342 0.177 -0.026 -0.060 0.011 -0.045 -0.044 -0.085 -0.005 0.010 0.272 0.380 -0.350 -0.061 -0.141 -0.131 0.008 0.072 0.074 0.419 -0.269 0.300 -0.000 -0.000 -0.000 0.120 0.009 -0.010 0.205 0.696 0.617 0.015 -0.006 -0.006 -0.013 -0.043 -0.038 0.000 0.000 -0.000 -0.237 0.094 0.094 -0.008 -0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.196 -0.013 0.019 -0.055 -0.180 -0.159 0.051 -0.021 -0.021 0.003 0.011 0.010 0.000 0.000 0.000 -0.821 0.334 0.333 0.012 0.001 -0.001 0.000 0.000 0.000 -0.000 0.000 0.000 0.964 0.064 -0.093 -0.039 -0.124 -0.109 0.008 -0.004 -0.004 0.002 0.007 0.006 0.000 0.000 -0.000 -0.137 0.056 0.056 -0.060 -0.004 0.006 0.000 -0.000 0.000 -18.035792 136.017490 197.318831 215.205861 227.063956 268.174721 279.943717 291.817611 298.034531 419.942514 427.884248 462.436893 507.032578 713.166394 722.646610 748.528014 761.911346 823.414306 3659.070718 3676.767215 3685.508350 0.000000 5890.785649 1293.811730 974.264108 2834.869659 165.979573 237.300021 543.400329 1459.646763 232.739429 754.101418 3236.025817 1729.174402 144.218446 1603.395612 3145.002657 1311.727352 922.557450 43.541039 38.313861 49.602167 0.000000 200.838074 63.990822 52.554374 161.346432 11.157080 16.651240 39.747468 109.041653 24.498409 80.878693 375.096078 219.762068 25.780406 290.432177 590.074905 250.510587 190.410064 39.934446 35.310196 45.822220 -18.036 -44.752 0.005 -0.056 0.080 9.316 -0.00104961 13.848783 1.000000 298.150000 684.9149 752.7596 936.4162 1 NOSYM 298.15 42.611 27.670 19.364 89.645 0.889 0.889 29.970 31.747 2.981 2.981 23.250 29.212 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6635,1.3999,2.9681;3.2272,.1665,1.4198;3.9507,2.3957,3.5206;2.0204,2.9124,4.3441;3.7538,1.6811,2.8849;.8527,.2009,4.0764;1.166,3.2454,4.6787;2.2583,.0897,1.4998;.3781,2.2648,2.0057;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 -7.203 -7.071 -6.836 -6.386 -6.118 -5.768 -5.615 -5.579 -5.168 -4.985 -0.375 0.210 0.842 0.864 1.112 1.717 2.006 2.185 3.060 3.696 A A A A A A A A A A A A A A A A A A A A 0.00000000006694 0.00002809795038 0.00004054958376 1 2 3 4 5 6 7 8 9 Ta H H O O O H O O 1.9975 0.2844 0.2963 -0.9286 -0.9569 -1.0303 0.2830 -0.9153 -1.0300 2.1575 0.5966 0.5860 1.8699 1.8720 1.9306 0.6042 1.8713 1.9305 6.1775 0.1190 0.1177 5.0291 5.0558 5.0760 0.1128 5.0159 5.0759 2.6373 0.0000 0.0000 0.0296 0.0291 0.0237 0.0000 0.0282 0.0236 14.0301 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 Ta H H O O O H O O 2.255450 0.039059 0.030045 -0.695195 -0.713583 -1.118092 0.038242 -0.721040 -1.114886 1.845875 0.353234 0.264926 -0.840021 -0.891587 -1.031603 0.283491 -0.959892 -1.024423 1.767427 0.162515 0.193156 -0.979776 -0.675265 -1.036019 0.396633 -0.793496 -1.035176 -13.88509995 -11.34135922 -27.28906367 32.65142302 18.70013117 -20.07320209 -46.88600218 26.74599247 -32.19383985 -45.44612364 -35.3088 57.4885 -16.3390 -63.2132 -9.4058 -66.7783 Mar31-2021 23:07:21 Nodes: 1 Procs: 1 Mar31-2021 23:07:22 Nodes: 1 Procs: 1 0 Mar31-2021 23:07:22 Nodes: 1 Procs: 1 Mar31-2021 23:07:23 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Mar31-2021 23:07:24 Nodes: 1 Procs: 1 Mar31-2021 23:07:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 23:07:26 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -2.40198909 -2.40871144 -2.41206487 -2.41317457 -2.41686824 -2.41982335 -2.42383520 -2.42919173 -2.42773858 -2.43541183 -2.44544465 -2.44793735 -2.44839711 -2.44984592 -2.45069384 -2.44989047 -2.45061408 -2.45080050 -2.45091460 -2.45121528 -2.45144698 -2.45159423 -2.45175470 -2.45190835 -2.45199435 -2.45223295 -2.45242849 -2.45249235 -2.45286323 -2.45340320 -2.45359540 -2.45384184 -2.45396114 -2.45400209 -2.45401866 -2.45404083 -2.45405641 GEOMETRY CONVERGED