ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep09-2020 17:27:10 Vanadium (TZP, 2p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 510.69789999999966 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5/rA:21nVVVVVO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5901,.0005,-.1816;-2.3806,-.0003,-.0118;-.119,-2.1481,-.9059;-.1198,2.1483,-.9055;.067,-.0005,2.0641;-.4121,.0004,-.6921;4.3036,.0008,-.4425;-4.0859,-.001,-.3525;1.8524,-1.5461,-.8683;-2.0212,1.8465,-.457;2.187,.0002,1.5881;-2.0182,-.001,1.7905;-.2088,-2.2361,-2.6416;-.2102,2.2385,-2.641;.0694,-3.8078,-.4097;.0679,3.8073,-.407;.125,-1.681,1.3747;.1241,1.6805,1.3765;.1983,-.0013,3.796;-2.0203,-1.8469,-.4578;1.8515,1.5471,-.8679;/R:/0/N:7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6,1,5,3,4,2/E:(2,3,4)(5,6,7,8)(11,12)(14,15)(19,20)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,16.3 PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen 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-3.669 -3.599 -0.928 -0.855 -0.833 -0.663 -0.654 -0.570 -0.424 -0.378 -0.322 -0.301 A A A A A A A A A A A A A A A A A A A A 0.00000000033014 0.00015856396380 0.00008060081003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 V V V V V O O O O O O O O O O O O O O O O 1.7018 1.7031 1.6658 1.6660 1.5785 -0.9969 -0.9876 -0.9676 -0.9718 -0.9824 -0.9696 -0.9450 -0.9371 -0.9371 -0.9479 -0.9481 -0.8868 -0.8864 -0.9963 -0.9826 -0.9719 1.9952 2.0179 2.0752 2.0751 2.0496 1.9375 1.9474 1.9451 1.9432 1.9353 1.9422 1.9429 1.9436 1.9436 1.9427 1.9427 1.9502 1.9503 1.9448 1.9353 1.9432 6.2413 6.2280 6.2189 6.2189 6.2614 5.0290 5.0208 5.0037 5.0064 5.0230 5.0045 4.9790 4.9741 4.9740 4.9863 4.9866 4.9137 4.9132 5.0328 5.0233 5.0066 3.0617 3.0510 3.0400 3.0400 3.1105 0.0304 0.0194 0.0188 0.0222 0.0241 0.0229 0.0231 0.0195 0.0195 0.0189 0.0188 0.0230 0.0230 0.0187 0.0241 0.0222 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 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 15 16 17 18 19 20 21 V V V V V O O O O O O O O O O O O O O O O 1.974570 1.996897 2.049203 2.049136 1.982436 -1.058314 -1.103376 -1.079740 -1.064325 -1.072408 -1.078781 -1.055357 -1.051462 -1.051520 -1.054757 -1.054918 -1.044137 -1.043876 -1.102138 -1.072617 -1.064518 1.588718 1.614777 1.675091 1.675105 1.624472 -0.659926 -1.036455 -1.021090 -0.906367 -0.957778 -0.967876 -0.944969 -0.993427 -0.993432 -1.003956 -1.004195 -0.897336 -0.897225 -1.029402 -0.958029 -0.906700 1.647189 1.649789 1.779626 1.779591 1.652626 -0.822040 -1.007334 -0.985061 -0.959477 -0.996338 -0.993345 -0.941475 -0.991958 -0.992269 -0.975540 -0.975708 -0.959704 -0.959541 -0.992689 -0.996749 -0.959593 0.44557984 -0.00205049 1.64415900 1.70346835 -12.21143917 0.00870986 -5.43567237 -12.55651371 0.00608319 24.76795288 -112.3997 167.1711 12.9891 -179.8741 -78.0240 -190.1376 Sep09-2020 17:27:07 Nodes: 1 Procs: 1 Sep09-2020 17:27:08 Nodes: 1 Procs: 1 0 Sep09-2020 17:27:08 Nodes: 1 Procs: 1 Sep09-2020 17:27:09 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep09-2020 17:27:10 Nodes: 1 Procs: 28 *** (NO TITLE) *** -7 -6.93893435 -6.96976460 -6.97836512 -6.98106553 -6.98417923 -6.98494881 -6.98524677 -6.98558293 -6.98606411 -6.98642683 -6.98695742 -6.98714129 -6.98732559 -6.98738087 -6.98744862 -6.98742571 -6.98741792 -6.98743446 -6.98745500 -6.98744967 -6.98742832 -6.98742667 GEOMETRY CONVERGED