ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 08:02:05 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 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 08:02:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.05 0.71 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 0 Sep08-2020 08:02:06 Nodes: 1 Procs: 1 Sep08-2020 08:02:06 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 08:02:07 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.01 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 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 0 Sep08-2020 08:02:06 Nodes: 1 Procs: 1 Sep08-2020 08:02:06 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 08:02:07 Nodes: 1 Procs: 1 Sep08-2020 08:02:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 08:02:08 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 213.87880000000004 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nVVOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2336,5.9254,2.5041;-.9087,3.4722,5.1306;-.1462,1.7479,4.7476;.5714,5.0983,1.1613;-.0448,4.839,4.1669;-1.9307,6.1663,2.0666;-.704,3.7698,6.8358;.5279,7.5071,2.7311;-2.6098,3.4763,4.7662;-.5988,1.27,4.0185;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 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.V ADF 2019 Sep08-2020 08:02:06 1 1 Vanadium 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -6.725 -6.479 -6.358 -6.242 -5.975 -5.691 -5.396 -5.342 -5.263 -4.801 -1.887 -1.438 -1.236 -0.835 -0.347 -0.298 0.016 0.257 0.453 0.629 A A A A A A A A A A A A A A A A A A A A 0.00000000013809 0.00005570412082 0.00003744898615 1 2 3 4 5 6 7 8 9 10 23 23 8 8 8 8 8 8 8 1 -0.284447 5.563121 2.739983 -1.101329 3.594597 5.121177 -0.033204 2.400114 4.196653 0.045899 4.023084 2.047231 -0.567060 5.225256 4.577629 -1.661318 6.257747 2.048319 -0.850965 3.394854 6.757763 1.043102 6.602271 2.593929 -2.713044 3.343167 4.748408 0.045122 2.868111 3.297557 1 3 -3 -0.284447 5.563121 2.739983 Rho 0.1070705E+05 3,-3 2 3 -3 -1.101329 3.594597 5.121177 Rho 0.1070708E+05 3,-3 3 3 -3 -0.033204 2.400114 4.196653 Rho 0.3187700E+03 3,-3 4 3 -3 0.045899 4.023084 2.047231 Rho 0.3191212E+03 3,-3 5 3 -3 -0.567060 5.225256 4.577629 Rho 0.3189424E+03 3,-3 6 3 -3 -1.661318 6.257747 2.048319 Rho 0.3191775E+03 3,-3 7 3 -3 -0.850965 3.394854 6.757763 Rho 0.3192521E+03 3,-3 8 3 -3 1.043102 6.602271 2.593929 Rho 0.3191708E+03 3,-3 9 3 -3 -2.713044 3.343167 4.748408 Rho 0.3192366E+03 3,-3 10 3 -3 0.045122 2.868111 3.297557 Rho 0.4257269E+00 3,-3 11 3 -1 -0.564034 2.998208 4.646369 Rho 0.1355732E+00 |GRAD(Rho)| 0.1611057E-12 GRAD(Rho)x -0.7531513E-13 GRAD(Rho)y 0.1115486E-12 GRAD(Rho)z 0.8854136E-13 Laplacian 0.5408058E+00 (-1/4)Del**2(Rho)) -0.1352014E+00 Diamond 0.1140418E+01 Metallicity 0.4558916E+01 Ellipticity 0.1003185E+00 Gb(Abramov) 0.1928630E+00 Vb(Abramov) -0.2505245E+00 Hb(Abramov) -0.5766152E-01 Ex_ueg -0.5143793E-01 Ec_ueg -0.7526489E-02 Delta_ex -0.5859704E-01 Delta_ec 0.1752202E-01 Delta_et -0.2366628E+00 Pxc 0.6834254E+01 Qxc -0.3344194E+01 3,-1 12 3 -1 -0.974350 3.491623 5.965733 Rho 0.2174899E+00 |GRAD(Rho)| 0.7942613E-14 GRAD(Rho)x 0.1454631E-14 GRAD(Rho)y -0.2372082E-14 GRAD(Rho)z 0.7439246E-14 Laplacian 0.8732252E+00 (-1/4)Del**2(Rho)) -0.2183063E+00 Diamond 0.3164915E+01 Metallicity 0.6207053E+01 Ellipticity 0.1402491E-01 Gb(Abramov) 0.3713773E+00 Vb(Abramov) -0.5244484E+00 Hb(Abramov) -0.1530710E+00 Ex_ueg -0.9659854E-01 Ec_ueg -0.1289695E-01 Delta_ex -0.1053986E+00 Delta_ec 0.2441871E-01 Delta_et -0.3544587E+00 Pxc 0.7490028E+01 Qxc -0.4316305E+01 3,-1 13 3 +1 -0.271716 3.934450 3.643984 Rho 0.1293839E-01 |GRAD(Rho)| 0.1351533E-10 GRAD(Rho)x -0.3273079E-12 GRAD(Rho)y 0.1198454E-10 GRAD(Rho)z -0.6239219E-11 Laplacian 0.4414801E-01 (-1/4)Del**2(Rho)) -0.1103700E-01 Diamond 0.1475964E-02 Metallicity 0.1113018E+01 Ellipticity -0.1372084E+01 Gb(Abramov) 0.9405399E-02 Vb(Abramov) -0.7773796E-02 Hb(Abramov) 0.1631603E-02 Ex_ueg -0.2243324E-02 Ec_ueg -0.5030598E-03 Delta_ex -0.2086804E-02 Delta_ec 0.3464314E-03 Delta_et -0.2812605E-02 Pxc 0.4459359E+01 Qxc -0.6023716E+01 3,+1 14 3 -1 -0.830893 4.418754 4.834403 Rho 0.1495701E+00 |GRAD(Rho)| 0.5481558E-15 GRAD(Rho)x -0.2271422E-15 GRAD(Rho)y -0.4341018E-15 GRAD(Rho)z 0.2458389E-15 Laplacian 0.6461786E+00 (-1/4)Del**2(Rho)) -0.1615447E+00 Diamond 0.1496150E+01 Metallicity 0.4494366E+01 Ellipticity 0.3025071E-01 Gb(Abramov) 0.2287032E+00 Vb(Abramov) -0.2958618E+00 Hb(Abramov) -0.6715859E-01 Ex_ueg -0.5863785E-01 Ec_ueg -0.8415999E-02 Delta_ex -0.7125622E-01 Delta_ec 0.1981983E-01 Delta_et -0.2715755E+00 Pxc 0.6967426E+01 Qxc -0.3595198E+01 3,-1 15 3 -1 -1.933281 3.464532 4.930094 Rho 0.2145042E+00 |GRAD(Rho)| 0.1678718E-13 GRAD(Rho)x 0.1653228E-13 GRAD(Rho)y -0.2907193E-14 GRAD(Rho)z -0.2028394E-15 Laplacian 0.8663555E+00 (-1/4)Del**2(Rho)) -0.2165889E+00 Diamond 0.3087934E+01 Metallicity 0.6113784E+01 Ellipticity 0.1043151E-01 Gb(Abramov) 0.3650889E+00 Vb(Abramov) -0.5135889E+00 Hb(Abramov) -0.1485000E+00 Ex_ueg -0.9483447E-01 Ec_ueg -0.1269450E-01 Delta_ex -0.1042088E+00 Delta_ec 0.2430848E-01 Delta_et -0.3522187E+00 Pxc 0.7470518E+01 Qxc -0.4286935E+01 3,-1 16 3 -1 -0.992032 5.920855 2.382348 Rho 0.2046572E+00 |GRAD(Rho)| 0.3500835E-15 GRAD(Rho)x 0.9564357E-16 GRAD(Rho)y -0.2730957E-15 GRAD(Rho)z -0.1970521E-15 Laplacian 0.8338804E+00 (-1/4)Del**2(Rho)) -0.2084701E+00 Diamond 0.2802527E+01 Metallicity 0.5873374E+01 Ellipticity 0.1273014E-01 Gb(Abramov) 0.3430505E+00 Vb(Abramov) -0.4776310E+00 Hb(Abramov) -0.1345804E+00 Ex_ueg -0.8907469E-01 Ec_ueg -0.1203028E-01 Delta_ex -0.9910077E-01 Delta_ec 0.2360079E-01 Delta_et -0.3396042E+00 Pxc 0.7404208E+01 Qxc -0.4199044E+01 3,-1 17 3 -1 0.024896 2.762934 3.501518 Rho 0.3006871E+00 |GRAD(Rho)| 0.6325698E-15 GRAD(Rho)x 0.6134917E-16 GRAD(Rho)y 0.5280397E-15 GRAD(Rho)z 0.3428628E-15 Laplacian -0.1422670E+01 (-1/4)Del**2(Rho)) 0.3556676E+00 Diamond 0.4746095E+01 Metallicity -0.6536824E+01 Ellipticity 0.1992194E-02 Gb(Abramov) 0.1503777E+00 Vb(Abramov) -0.6564229E+00 Hb(Abramov) -0.5060453E+00 Ex_ueg -0.1487778E+00 Ec_ueg -0.1873518E-01 Delta_ex 0.1377233E+00 Delta_ec 0.5057733E-01 Delta_et -0.1166942E+01 Pxc 0.7941092E+01 Qxc 0.2723025E+01 3,-1 18 3 -1 0.036927 3.272376 2.900618 Rho 0.4663030E-01 |GRAD(Rho)| 0.6691031E-16 GRAD(Rho)x 0.7351929E-18 GRAD(Rho)y 0.2171695E-16 GRAD(Rho)z -0.6328368E-16 Laplacian 0.1235701E+00 (-1/4)Del**2(Rho)) -0.3089252E-01 Diamond 0.8332442E-01 Metallicity 0.3368839E+01 Ellipticity 0.1756582E-01 Gb(Abramov) 0.3794033E-01 Vb(Abramov) -0.4498815E-01 Hb(Abramov) -0.7047813E-02 Ex_ueg -0.1239584E-01 Ec_ueg -0.2229474E-02 Delta_ex -0.1124118E-01 Delta_ec 0.5909320E-02 Delta_et -0.6168676E-01 Pxc 0.5559986E+01 Qxc -0.1902280E+01 3,-1 19 3 -1 -0.114691 4.773066 2.385935 Rho 0.1885997E+00 |GRAD(Rho)| 0.1254639E-14 GRAD(Rho)x -0.3642781E-15 GRAD(Rho)y 0.1016361E-14 GRAD(Rho)z 0.6390870E-15 Laplacian 0.7723642E+00 (-1/4)Del**2(Rho)) -0.1930910E+00 Diamond 0.2352430E+01 Metallicity 0.5533831E+01 Ellipticity 0.6126585E-02 Gb(Abramov) 0.3068162E+00 Vb(Abramov) -0.4205414E+00 Hb(Abramov) -0.1137252E+00 Ex_ueg -0.7988029E-01 Ec_ueg -0.1095875E-01 Delta_ex -0.8996330E-01 Delta_ec 0.2229796E-01 Delta_et -0.3171254E+00 Pxc 0.7289179E+01 Qxc -0.4034598E+01 3,-1 20 3 -1 -0.435091 5.381502 3.660254 Rho 0.1157474E+00 |GRAD(Rho)| 0.5392847E-15 GRAD(Rho)x 0.8671193E-16 GRAD(Rho)y 0.1859459E-15 GRAD(Rho)z -0.4987315E-15 Laplacian 0.5174381E+00 (-1/4)Del**2(Rho)) -0.1293595E+00 Diamond 0.8783422E+00 Metallicity 0.3661060E+01 Ellipticity 0.1572086E-01 Gb(Abramov) 0.1651718E+00 Vb(Abramov) -0.2009842E+00 Hb(Abramov) -0.3581232E-01 Ex_ueg -0.4166135E-01 Ec_ueg -0.6288473E-02 Delta_ex -0.5374934E-01 Delta_ec 0.1674487E-01 Delta_et -0.2181686E+00 Pxc 0.6625035E+01 Qxc -0.3209898E+01 3,-1 21 3 -1 0.398269 6.097881 2.662574 Rho 0.2036969E+00 |GRAD(Rho)| 0.1455654E-14 GRAD(Rho)x -0.1269896E-14 GRAD(Rho)y -0.7109368E-15 GRAD(Rho)z 0.2932402E-16 Laplacian 0.8265790E+00 (-1/4)Del**2(Rho)) -0.2066448E+00 Diamond 0.2760822E+01 Metallicity 0.5878990E+01 Ellipticity 0.1379743E-01 Gb(Abramov) 0.3402402E+00 Vb(Abramov) -0.4738357E+00 Hb(Abramov) -0.1335955E+00 Ex_ueg -0.8851785E-01 Ec_ueg -0.1196579E-01 Delta_ex -0.9810913E-01 Delta_ec 0.2340387E-01 Delta_et -0.3365022E+00 Pxc 0.7397575E+01 Qxc -0.4192004E+01 3,-1 1 2 3 4 5 6 7 8 9 10 19 20 16 21 11 14 12 15 17 18 1 1 1 1 2 2 2 2 3 4 4 5 6 8 3 5 7 9 10 10 1.720682 1.889700 1.690171 1.692203 1.849980 1.799982 1.667631 1.673260 1.016627 1.702139 1.720784 1.890046 1.690227 1.692262 1.850135 1.800201 1.667696 1.673285 1.016693 1.706783 21 21 21 21 21 21 21 21 15 22 1 2 3 4 5 6 7 8 9 10 V V O O O O O O O H 1.5922 1.6882 -0.8762 -0.9735 -1.0278 -0.9501 -0.8851 -0.9569 -0.8903 0.2795 2.0171 2.0052 1.8854 1.9488 1.9468 1.9495 1.9594 1.9495 1.9557 0.5600 6.2884 6.2327 4.9635 5.0031 5.0577 4.9806 4.9034 4.9874 4.9129 0.1605 3.1023 3.0739 0.0273 0.0215 0.0233 0.0200 0.0224 0.0200 0.0218 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 V V O O O O O O O H 1.955034 1.986927 -0.724873 -0.991082 -1.068596 -1.071782 -1.000398 -1.076071 -1.018107 0.008949 1.586549 1.614309 -0.878028 -0.937824 -0.917004 -0.981257 -0.891309 -0.984074 -0.907224 0.295864 2.734279 3.184642 -0.940153 -1.058805 -1.450052 -1.324510 -1.380317 -1.317894 -1.326592 -0.120599 10.15284266 -66.72095835 -53.34487089 86.02582024 194.53428741 42.53604175 51.68975571 -154.58907009 -247.05260739 -39.94521733 -45.7106 76.8993 -19.8720 -79.9054 -17.6925 -86.2812 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 Sep08-2020 08:02:05 Nodes: 1 Procs: 1 0 Sep08-2020 08:02:06 Nodes: 1 Procs: 1 Sep08-2020 08:02:06 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 08:02:07 Nodes: 1 Procs: 1 Sep08-2020 08:02:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 08:02:08 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -3.13779635 -3.16200829 -3.16418972 -3.16455052 -3.16451848 -3.16458456 -3.16485825 -3.16495959 -3.16528744 -3.16535017 -3.16526089 -3.16544190 -3.16560582 -3.16594977 -3.16621089 -3.16621269 -3.16673737 -3.16817900 -3.16892575 -3.16947908 -3.16808382 -3.16961349 -3.16996096 -3.17044384 -3.17060342 -3.17069116 -3.17075375 -3.17077603 GEOMETRY CONVERGED