ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2021 15:24:28 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 692.5779000000003 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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.V ADF 2019 Mar18-2021 15:24:26 1 1 Vanadium TZP 2p t21.O ADF 2019 Mar18-2021 15:24:27 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar18-2021 15:24:25 1 1 Hydrogen TZP 1 1 -9.31085072 0.00020852 0.00100000 T 0.00006174 0.00066667 T 0.00020852 0.00006174 0.00868298 0.01000000 T 0.00239294 0.00666667 T Cartesian 692.5779000000003 AuxInfo=1/1/N:27;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;28;1;2;3;14;15;16;25/rA:29nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s27;/rC:3.5182,2.1135,9.5238;4.1362,5.3968,9.7491;3.543,6.6046,12.8481;3.9537,6.6119,8.6281;5.7419,5.1965,10.0919;2.553,1.2317,8.5023;5.0702,1.5515,9.4466;3.1885,5.8009,11.256;4.5756,7.8825,12.6319;4.3023,5.3449,13.9783;2.1041,7.1531,13.4627;3.4268,3.8595,9.038;2.8584,1.9515,11.2517;1.689,1.0751,15.6738;2.7686,3.7129,17.4132;5.0147,5.5562,15.6655;2.7348,3.8732,19.0693;1.5435,4.5978,16.7448;2.0646,-.5341,15.755;.0511,1.2695,15.8179;4.3895,4.2631,16.7919;4.658,7.0594,16.2586;2.5786,1.9298,16.9992;6.6644,5.3769,15.5786;3.5374,1.6593,12.8661;4.2453,.1937,12.9218;4.8169,2.8387,13.2644;2.2077,1.7713,14.0199;4.5418,3.7984,13.4651;/R:/0/N:27,26,6,7,19,20,4,5,17,18,9,11,22,24,13,28,12,23,8,21,10,25,1,14,2,15,3,16/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1 2 2 CONVERGED -9.31090444 0.00016123 0.00100000 T 0.00006349 0.00066667 T 0.00016123 0.00006349 0.00439184 0.01000000 T 0.00161205 0.00666667 T NOSYM -6 V V V O O O O O O O O O O V V V O O O O O O O O V O O O H 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 15481.8276 24297.2330 34552.0625 1 NOSYM 298.15 45.491 37.806 126.943 210.240 0.889 0.889 69.244 71.021 2.981 2.981 104.778 110.740 5801.32 229.70 6203.05 2.199101 -15.307 -14.263 8.942 19.091 24.732 30.269 36.828 44.731 47.794 49.557 52.748 56.120 62.712 70.160 89.730 109.906 115.204 124.102 140.226 148.676 165.465 182.795 184.306 189.210 191.167 194.347 195.408 206.894 209.962 219.381 225.802 247.903 253.008 273.091 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AuxInfo=1/1/N:27;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;26;28;1;2;3;14;15;16;25/rA:29nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1VO1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;s27;/rC:3.5182,2.1135,9.5238;4.1362,5.3968,9.7491;3.543,6.6046,12.8481;3.9537,6.6119,8.6281;5.7419,5.1965,10.0919;2.553,1.2317,8.5023;5.0702,1.5515,9.4466;3.1885,5.8009,11.256;4.5756,7.8825,12.6319;4.3023,5.3449,13.9783;2.1041,7.1531,13.4627;3.4268,3.8595,9.038;2.8584,1.9515,11.2517;1.689,1.0751,15.6738;2.7686,3.7129,17.4132;5.0147,5.5562,15.6655;2.7348,3.8732,19.0693;1.5435,4.5978,16.7448;2.0646,-.5341,15.755;.0511,1.2695,15.8179;4.3895,4.2631,16.7919;4.658,7.0594,16.2586;2.5786,1.9298,16.9992;6.6644,5.3769,15.5786;3.5374,1.6593,12.8661;4.2453,.1937,12.9218;4.8169,2.8387,13.2644;2.2077,1.7713,14.0199;4.5418,3.7984,13.4651;/R:/0/N:27,26,6,7,19,20,4,5,17,18,9,11,22,24,13,28,12,23,8,21,10,25,1,14,2,15,3,16/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -6.144 -6.049 -5.993 -5.880 -5.731 -5.707 -5.585 -5.553 -5.535 -5.479 -2.878 -2.656 -2.368 -2.338 -2.187 -2.096 -1.973 -1.854 -1.780 -1.731 A A A A A A A A A A A A A A A A A A A A 0.00000000044518 0.00022763275419 0.00011078422259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 V V V O O O O O O O O O O V V V O O O O O O O O V O O O H 1.7423 1.7396 1.7632 -0.8595 -0.8237 -0.8435 -0.8151 -1.0158 -0.8389 -1.0940 -0.8428 -1.0195 -0.9945 1.7402 1.7376 1.7701 -0.8617 -0.8135 -0.8246 -0.8297 -1.0197 -0.8312 -1.0177 -0.8553 1.8897 -0.7413 -0.7808 -0.9901 0.3301 1.9816 1.9842 1.9826 1.9638 1.9657 1.9662 1.9661 1.9517 1.9648 1.9514 1.9662 1.9507 1.9555 1.9841 1.9819 1.9804 1.9637 1.9666 1.9666 1.9665 1.9501 1.9656 1.9510 1.9649 1.9553 1.9798 1.8922 1.9564 0.5087 6.2004 6.2042 6.1911 4.8726 4.8341 4.8536 4.8248 5.0414 4.8505 5.1188 4.8530 5.0459 5.0157 6.1996 6.2066 6.1894 4.8750 4.8226 4.8340 4.8393 5.0472 4.8417 5.0436 4.8672 6.1302 4.7346 4.8611 5.0106 0.1612 3.0756 3.0720 3.0631 0.0231 0.0239 0.0237 0.0242 0.0226 0.0236 0.0238 0.0236 0.0229 0.0233 3.0761 3.0739 3.0601 0.0230 0.0243 0.0241 0.0239 0.0224 0.0239 0.0231 0.0232 3.0248 0.0269 0.0276 0.0230 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 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 22 23 24 25 26 27 28 29 V V V O O O O O O O O O O V V V O O O O O O O O V O O O H 2.003790 2.001887 2.005641 -0.973287 -0.949301 -0.956029 -0.941621 -1.034996 -0.963368 -0.947999 -0.957823 -1.041829 -1.012097 2.005141 1.999580 2.006082 -0.974898 -0.945486 -0.942819 -0.946844 -1.042126 -0.955841 -1.041002 -0.966013 2.044791 -0.861571 -0.650800 -1.005331 0.044168 1.611774 1.613163 1.592893 -0.880201 -0.830849 -0.859117 -0.825968 -0.853480 -0.859240 -0.714286 -0.861707 -0.870473 -0.832418 1.612220 1.611140 1.598089 -0.882128 -0.825581 -0.840652 -0.840416 -0.860472 -0.851418 -0.872901 -0.870361 1.632218 -0.725118 -0.764735 -0.813731 0.263756 1.704955 1.662627 1.666500 -0.873464 -0.843747 -0.861507 -0.851288 -0.902604 -0.867545 -0.808554 -0.860162 -0.927691 -0.884193 1.683326 1.658688 1.667134 -0.872186 -0.832183 -0.849127 -0.847407 -0.914469 -0.875999 -0.926188 -0.860539 1.666163 -0.716361 -0.792511 -0.854369 0.312700 -101.80428299 -114.58243505 -387.65241247 416.85445824 1970.29655221 -504.15119684 -1476.90404990 1733.63726934 -1714.43407694 -3703.93382155 -151.9417 231.8990 -64.1536 -221.7412 -47.4251 -253.3626 Mar18-2021 15:24:25 Nodes: 1 Procs: 1 Mar18-2021 15:24:25 Nodes: 1 Procs: 1 0 Mar18-2021 15:24:25 Nodes: 1 Procs: 1 Mar18-2021 15:24:26 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar18-2021 15:24:27 Nodes: 1 Procs: 1 Mar18-2021 15:24:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2021 15:24:28 Nodes: 1 Procs: 24 *** (NO TITLE) *** -6 -9.31085072 -9.31090444 GEOMETRY CONVERGED