NOSYM -5 Ta Ta Ta O O O O O O O O O O 180.94799600 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.000000 298.150000 2818.3953 21807.6723 23134.5046 1 NOSYM 298.15 45.530 35.607 53.639 134.777 0.889 0.889 24.500 26.278 2.981 2.981 43.237 49.199 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 11:58:33 Tantalum (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 702.8377000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nTaTaTaO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:3.125,1.7305,11.8515;3.8517,5.2621,10.8521;4.1331,8.4503,12.7841;3.2836,5.5886,9.1559;5.6448,5.0005,10.805;3.6524,.8666,10.3137;4.3563,1.4037,13.1814;3.4153,6.7802,11.9691;4.9357,9.501,11.503;5.3632,8.0489,14.0943;2.7294,9.3777,13.537;2.9518,3.6884,11.5277;1.4819,1.0821,12.3776;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4 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.Ta ADF 2019 Mar31-2021 11:58:30 1 1 Tantalum TZP 4d t21.O ADF 2019 Mar31-2021 11:58:32 1 1 Oxygen TZP 1s 503.53 135.26 670.24 0.728715 -11.504 8.508 13.660 20.942 31.835 35.667 81.323 141.061 144.341 147.007 160.871 214.344 247.569 250.439 256.187 259.794 274.707 275.635 275.759 276.680 286.441 354.819 368.509 690.408 721.650 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98.816059 1874.114575 13.394028 179.983578 367.212542 199.338947 73.420418 249.235883 225.082015 679.364153 13615.349926 3572.940107 250.009032 7307.214110 1657.518514 4339.381811 2801.708724 282.075658 28.338233 57.453739 0.000000 0.000000 0.000000 3.042806 6.215472 6.083951 9.682800 0.784523 1.377026 20.333079 1.399339 91.727771 82.301704 6.203085 120.345977 0.872203 12.393109 25.370541 13.778449 5.091810 17.894652 20.018252 62.752195 2356.202730 646.294662 45.402407 1327.673956 302.560443 792.351918 539.573282 58.763210 5.949335 12.582227 -11.504 22.107 0.021 0.005 0.083 7.231 0.00167029 90.313123 1.000000 298.150000 2818.3953 21807.6723 23134.5046 1 NOSYM 298.15 45.530 35.607 60.075 141.212 0.889 0.889 25.093 26.871 2.981 2.981 45.223 51.184 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 -5.532 -5.512 -5.452 -5.121 -4.924 -4.903 -4.901 -4.897 -4.594 -4.593 -0.577 0.057 0.112 0.481 0.744 0.940 1.030 1.442 1.455 1.753 A A A A A A A A A A A A A A A A A A A A 0.00000000014465 0.00010178097411 0.00011192139214 1 2 3 4 5 6 7 8 9 10 11 12 13 Ta Ta Ta O O O O O O O O O O 1.8501 2.0326 1.8495 -1.0266 -1.0246 -1.0814 -1.0794 -1.1073 -1.0811 -1.0791 -1.0727 -1.1073 -1.0727 2.1381 2.1284 2.1382 1.9366 1.9380 1.9300 1.9299 1.9228 1.9300 1.9298 1.9304 1.9227 1.9304 6.2360 6.1693 6.2360 5.0655 5.0616 5.1291 5.1273 5.1603 5.1288 5.1270 5.1202 5.1604 5.1202 2.7467 2.6399 2.7472 0.0246 0.0250 0.0223 0.0222 0.0242 0.0223 0.0222 0.0221 0.0241 0.0221 14.0291 14.0299 14.0291 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 Ta Ta Ta O O O O O O O O O O 2.136792 2.197823 2.136603 -1.108009 -1.099652 -1.171892 -1.173068 -1.112995 -1.171832 -1.172849 -1.173952 -1.113114 -1.173854 1.791142 1.815483 1.791116 -1.034401 -1.005281 -1.095475 -1.097471 -0.878328 -1.095457 -1.097268 -1.108100 -0.877837 -1.108123 2.200368 1.896366 1.915534 -1.056617 -1.031498 -1.191818 -1.202882 -0.924341 -1.122007 -1.128860 -1.139602 -1.007160 -1.207481 -93.22801240 -122.63827532 -286.67922921 325.44828979 1336.02496139 -574.39977943 -1242.90275631 761.40461624 -1669.77005284 -2097.42957763 -71.5120 112.0559 -7.5299 -121.5086 -39.3755 -127.8700 Mar31-2021 11:58:30 Nodes: 1 Procs: 1 Mar31-2021 11:58:30 Nodes: 1 Procs: 1 0 Mar31-2021 11:58:32 Nodes: 1 Procs: 1 Mar31-2021 11:58:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 11:58:33 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -4.69913794 GEOMETRY CONVERGED