ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:57:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 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 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:57:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 0 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:57:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.03 0.70 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 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 0 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 19:57:47 Nodes: 1 Procs: 1 Mar09-2024 19:57:47 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:57:48 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) 0.40 0.03 0.47 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 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 0 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 19:57:47 Nodes: 1 Procs: 1 Mar09-2024 19:57:47 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:57:48 Nodes: 1 Procs: 1 Mar09-2024 19:57:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:57:49 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 546.7537 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GRAD(Rho)y 0.1710034E-14 GRAD(Rho)z -0.4306027E-14 Laplacian 0.1330061E+00 (-1/4)Del**2(Rho)) -0.3325154E-01 Diamond 0.2478526E-01 Metallicity 0.1890492E+01 Ellipticity -0.5572498E+01 Gb(Abramov) 0.3264465E-01 Vb(Abramov) -0.3203777E-01 Hb(Abramov) 0.6068835E-03 Ex_ueg -0.8281681E-02 Ec_ueg -0.1575808E-02 Delta_ex -0.8858401E-02 Delta_ec 0.1968047E-02 Delta_et -0.1873646E-01 Pxc 0.5255514E+01 Qxc -0.4501112E+01 3,+1 20 3 -1 -0.843932 0.095058 2.207981 Rho 0.2314333E+00 |GRAD(Rho)| 0.5950035E-11 GRAD(Rho)x -0.5629914E-11 GRAD(Rho)y 0.2985736E-12 GRAD(Rho)z 0.1902061E-11 Laplacian 0.9309571E+00 (-1/4)Del**2(Rho)) -0.2327393E+00 Diamond 0.3648633E+01 Metallicity 0.6457434E+01 Ellipticity 0.1459268E-01 Gb(Abramov) 0.4056426E+00 Vb(Abramov) -0.5785459E+00 Hb(Abramov) -0.1729033E+00 Ex_ueg -0.1049429E+00 Ec_ueg -0.1384893E-01 Delta_ex -0.1141950E+00 Delta_ec 0.2574465E-01 Delta_et -0.3770055E+00 Pxc 0.7577685E+01 Qxc -0.4435680E+01 3,-1 21 3 -1 -0.397745 0.777049 -0.560901 Rho 0.6378101E-01 |GRAD(Rho)| 0.2477088E-15 GRAD(Rho)x -0.6879644E-16 GRAD(Rho)y 0.1867445E-15 GRAD(Rho)z -0.1474896E-15 Laplacian 0.2462137E+00 (-1/4)Del**2(Rho)) -0.6155343E-01 Diamond 0.1681809E+00 Metallicity 0.2849617E+01 Ellipticity 0.1600103E-01 Gb(Abramov) 0.7026958E-01 Vb(Abramov) -0.7898572E-01 Hb(Abramov) -0.8716143E-02 Ex_ueg -0.1882089E-01 Ec_ueg -0.3189718E-02 Delta_ex -0.2138493E-01 Delta_ec 0.7011390E-02 Delta_et -0.7852103E-01 Pxc 0.5900488E+01 Qxc -0.3050028E+01 3,-1 22 3 -1 1.439969 0.722366 -1.385287 Rho 0.1315831E+00 |GRAD(Rho)| 0.2214575E-14 GRAD(Rho)x 0.1186070E-14 GRAD(Rho)y -0.8566552E-16 GRAD(Rho)z 0.1868219E-14 Laplacian 0.4846337E+00 (-1/4)Del**2(Rho)) -0.1211584E+00 Diamond 0.8392157E+00 Metallicity 0.4840236E+01 Ellipticity 0.6099706E-01 Gb(Abramov) 0.1785115E+00 Vb(Abramov) -0.2358646E+00 Hb(Abramov) -0.5735309E-01 Ex_ueg -0.4942940E-01 Ec_ueg -0.7275210E-02 Delta_ex -0.5041139E-01 Delta_ec 0.1269775E-01 Delta_et -0.1657478E+00 Pxc 0.6794223E+01 Qxc -0.3970104E+01 3,-1 23 3 -1 1.321477 -1.045019 -1.359356 Rho 0.1338357E+00 |GRAD(Rho)| 0.5163590E-12 GRAD(Rho)x 0.3169294E-12 GRAD(Rho)y 0.4064202E-12 GRAD(Rho)z 0.3170189E-13 Laplacian 0.4924437E+00 (-1/4)Del**2(Rho)) -0.1231109E+00 Diamond 0.8705587E+00 Metallicity 0.4900159E+01 Ellipticity 0.6226503E-01 Gb(Abramov) 0.1826178E+00 Vb(Abramov) -0.2421247E+00 Hb(Abramov) -0.5950687E-01 Ex_ueg -0.5056087E-01 Ec_ueg -0.7416944E-02 Delta_ex -0.5143731E-01 Delta_ec 0.1285505E-01 Delta_et -0.1682652E+00 Pxc 0.6816942E+01 Qxc -0.4001331E+01 3,-1 24 3 -1 -0.044820 -1.699003 -1.362820 Rho 0.1339678E+00 |GRAD(Rho)| 0.2793108E-14 GRAD(Rho)x -0.2772535E-14 GRAD(Rho)y 0.1913414E-15 GRAD(Rho)z 0.2790804E-15 Laplacian 0.4927611E+00 (-1/4)Del**2(Rho)) -0.1231903E+00 Diamond 0.8722325E+00 Metallicity 0.4905060E+01 Ellipticity 0.6179101E-01 Gb(Abramov) 0.1828361E+00 Vb(Abramov) -0.2424820E+00 Hb(Abramov) -0.5964586E-01 Ex_ueg -0.5062742E-01 Ec_ueg -0.7425265E-02 Delta_ex -0.5148367E-01 Delta_ec 0.1286193E-01 Delta_et -0.1683847E+00 Pxc 0.6818264E+01 Qxc -0.4002796E+01 3,-1 25 3 +1 0.477144 0.722044 -0.827031 Rho 0.3431109E-01 |GRAD(Rho)| 0.1964692E-16 GRAD(Rho)x 0.1352523E-16 GRAD(Rho)y 0.1409969E-16 GRAD(Rho)z -0.2065952E-17 Laplacian 0.1329708E+00 (-1/4)Del**2(Rho)) -0.3324269E-01 Diamond 0.2463402E-01 Metallicity 0.1877506E+01 Ellipticity -0.5282207E+01 Gb(Abramov) 0.3256402E-01 Vb(Abramov) -0.3188534E-01 Hb(Abramov) 0.6786739E-03 Ex_ueg -0.8234384E-02 Ec_ueg -0.1568048E-02 Delta_ex -0.8845660E-02 Delta_ec 0.1967803E-02 Delta_et -0.1871691E-01 Pxc 0.5251361E+01 Qxc -0.4495195E+01 3,+1 26 3 -1 -0.236012 1.957573 1.305147 Rho 0.6128244E-02 |GRAD(Rho)| 0.2579797E-16 GRAD(Rho)x -0.2331035E-17 GRAD(Rho)y -0.2547875E-16 GRAD(Rho)z -0.3306817E-17 Laplacian 0.2169092E-01 (-1/4)Del**2(Rho)) -0.5422730E-02 Diamond 0.7194882E-03 Metallicity 0.6519715E+00 Ellipticity 0.1799175E+01 Gb(Abramov) 0.4204397E-02 Vb(Abramov) -0.2986065E-02 Hb(Abramov) 0.1218332E-02 Ex_ueg -0.8282595E-03 Ec_ueg -0.1957842E-03 Delta_ex -0.1160819E-02 Delta_ec 0.7517927E-03 Delta_et -0.4312545E-02 Pxc 0.4230471E+01 Qxc -0.1544068E+01 3,-1 27 3 -1 -0.505019 -0.786770 -0.558423 Rho 0.6698723E-01 |GRAD(Rho)| 0.1640424E-15 GRAD(Rho)x -0.7046382E-16 GRAD(Rho)y -0.1001159E-15 GRAD(Rho)z -0.1091859E-15 Laplacian 0.2585616E+00 (-1/4)Del**2(Rho)) -0.6464039E-01 Diamond 0.1884530E+00 Metallicity 0.2944665E+01 Ellipticity 0.1830118E-01 Gb(Abramov) 0.7481765E-01 Vb(Abramov) -0.8499490E-01 Hb(Abramov) -0.1017725E-01 Ex_ueg -0.2009283E-01 Ec_ueg -0.3373410E-02 Delta_ex -0.2273401E-01 Delta_ec 0.7341881E-02 Delta_et -0.8320544E-01 Pxc 0.5956236E+01 Qxc -0.3096483E+01 3,-1 28 3 -1 -1.374339 -2.047325 -1.944693 Rho 0.2237535E+00 |GRAD(Rho)| 0.3437095E-12 GRAD(Rho)x 0.1179387E-12 GRAD(Rho)y 0.1651652E-12 GRAD(Rho)z 0.2773935E-12 Laplacian 0.8567406E+00 (-1/4)Del**2(Rho)) -0.2141852E+00 Diamond 0.2753821E+01 Metallicity 0.6633052E+01 Ellipticity 0.2809664E-01 Gb(Abramov) 0.3795736E+00 Vb(Abramov) -0.5449621E+00 Hb(Abramov) -0.1653885E+00 Ex_ueg -0.1003255E+00 Ec_ueg -0.1332327E-01 Delta_ex -0.1014594E+00 Delta_ec 0.1899211E-01 Delta_et -0.2609656E+00 Pxc 0.7530096E+01 Qxc -0.5342184E+01 3,-1 29 3 -1 -1.374312 -2.058700 -0.465897 Rho 0.2328091E+00 |GRAD(Rho)| 0.3927560E-14 GRAD(Rho)x 0.1374606E-14 GRAD(Rho)y 0.2037324E-14 GRAD(Rho)z -0.3063576E-14 Laplacian 0.8064161E+00 (-1/4)Del**2(Rho)) -0.2016040E+00 Diamond 0.2798460E+01 Metallicity 0.7528710E+01 Ellipticity 0.6697556E-02 Gb(Abramov) 0.3873724E+00 Vb(Abramov) -0.5731408E+00 Hb(Abramov) -0.1857684E+00 Ex_ueg -0.1057755E+00 Ec_ueg -0.1394344E-01 Delta_ex -0.9693294E-01 Delta_ec 0.1845884E-01 Delta_et -0.2574477E+00 Pxc 0.7586037E+01 Qxc -0.5251302E+01 3,-1 30 3 -1 -1.512837 -0.685687 -1.369864 Rho 0.1305865E+00 |GRAD(Rho)| 0.5719772E-16 GRAD(Rho)x -0.5519944E-16 GRAD(Rho)y -0.8917563E-17 GRAD(Rho)z 0.1204481E-16 Laplacian 0.4796074E+00 (-1/4)Del**2(Rho)) -0.1199018E+00 Diamond 0.8223448E+00 Metallicity 0.4829376E+01 Ellipticity 0.6142201E-01 Gb(Abramov) 0.1764431E+00 Vb(Abramov) -0.2329843E+00 Hb(Abramov) -0.5654123E-01 Ex_ueg -0.4893084E-01 Ec_ueg -0.7212608E-02 Delta_ex -0.4978972E-01 Delta_ec 0.1257580E-01 Delta_et -0.1639304E+00 Pxc 0.6784070E+01 Qxc -0.3959170E+01 3,-1 31 3 -1 0.180165 1.590940 -1.392370 Rho 0.1350512E+00 |GRAD(Rho)| 0.5425946E-14 GRAD(Rho)x -0.5328054E-14 GRAD(Rho)y 0.6002736E-15 GRAD(Rho)z 0.8321082E-15 Laplacian 0.4970291E+00 (-1/4)Del**2(Rho)) -0.1242573E+00 Diamond 0.8888623E+00 Metallicity 0.4928657E+01 Ellipticity 0.6108140E-01 Gb(Abramov) 0.1849084E+00 Vb(Abramov) -0.2455596E+00 Hb(Abramov) -0.6065115E-01 Ex_ueg -0.5117402E-01 Ec_ueg -0.7493554E-02 Delta_ex -0.5203695E-01 Delta_ec 0.1295883E-01 Delta_et -0.1698893E+00 Pxc 0.6829071E+01 Qxc -0.4015558E+01 3,-1 32 3 +1 -0.265008 1.683728 1.199625 Rho 0.6054673E-02 |GRAD(Rho)| 0.2326665E-16 GRAD(Rho)x 0.1070650E-16 GRAD(Rho)y -0.1913617E-16 GRAD(Rho)z 0.7779151E-17 Laplacian 0.2063148E-01 (-1/4)Del**2(Rho)) -0.5157869E-02 Diamond 0.4782940E-03 Metallicity 0.6717908E+00 Ellipticity -0.2661142E+01 Gb(Abramov) 0.4016081E-02 Vb(Abramov) -0.2874293E-02 Hb(Abramov) 0.1141788E-02 Ex_ueg -0.8150283E-03 Ec_ueg -0.1925783E-03 Delta_ex -0.9612581E-03 Delta_ec 0.4645712E-03 Delta_et -0.2744867E-02 Pxc 0.4232192E+01 Qxc -0.2069130E+01 3,+1 33 3 -1 0.899406 -0.116472 -0.552303 Rho 0.6763979E-01 |GRAD(Rho)| 0.2879968E-14 GRAD(Rho)x 0.1010171E-14 GRAD(Rho)y 0.1296713E-14 GRAD(Rho)z -0.2364806E-14 Laplacian 0.2622061E+00 (-1/4)Del**2(Rho)) -0.6555153E-01 Diamond 0.1939308E+00 Metallicity 0.2951033E+01 Ellipticity 0.2021976E-01 Gb(Abramov) 0.7594181E-01 Vb(Abramov) -0.8633209E-01 Hb(Abramov) -0.1039028E-01 Ex_ueg -0.2035423E-01 Ec_ueg -0.3410941E-02 Delta_ex -0.2312068E-01 Delta_ec 0.7459393E-02 Delta_et -0.8474586E-01 Pxc 0.5967336E+01 Qxc -0.3099540E+01 3,-1 34 3 -1 2.440564 -0.237702 -1.925022 Rho 0.2234193E+00 |GRAD(Rho)| 0.2190813E-15 GRAD(Rho)x -0.1946685E-15 GRAD(Rho)y -0.6556035E-17 GRAD(Rho)z 0.1002887E-15 Laplacian 0.8582315E+00 (-1/4)Del**2(Rho)) -0.2145579E+00 Diamond 0.2751098E+01 Metallicity 0.6605055E+01 Ellipticity 0.2809606E-01 Gb(Abramov) 0.3792330E+00 Vb(Abramov) -0.5439081E+00 Hb(Abramov) -0.1646751E+00 Ex_ueg -0.1001258E+00 Ec_ueg -0.1330047E-01 Delta_ex -0.1015815E+00 Delta_ec 0.1900664E-01 Delta_et -0.2610379E+00 Pxc 0.7527988E+01 Qxc -0.5344525E+01 3,-1 35 3 -1 2.420859 -0.218155 -0.447244 Rho 0.2326139E+00 |GRAD(Rho)| 0.4111742E-10 GRAD(Rho)x -0.2445494E-10 GRAD(Rho)y 0.1109197E-11 GRAD(Rho)z -0.3303586E-10 Laplacian 0.8055780E+00 (-1/4)Del**2(Rho)) -0.2013945E+00 Diamond 0.2793918E+01 Metallicity 0.7526011E+01 Ellipticity 0.6806984E-02 Gb(Abramov) 0.3868792E+00 Vb(Abramov) -0.5723639E+00 Hb(Abramov) -0.1854847E+00 Ex_ueg -0.1056572E+00 Ec_ueg -0.1393002E-01 Delta_ex -0.9681773E-01 Delta_ec 0.1845588E-01 Delta_et -0.2574434E+00 Pxc 0.7584855E+01 Qxc -0.5245902E+01 3,-1 36 3 -1 0.419605 0.803320 2.218190 Rho 0.1366906E+00 |GRAD(Rho)| 0.1503298E-15 GRAD(Rho)x -0.3760551E-16 GRAD(Rho)y -0.1163383E-15 GRAD(Rho)z -0.8746579E-16 Laplacian 0.5716447E+00 (-1/4)Del**2(Rho)) -0.1429112E+00 Diamond 0.1214146E+01 Metallicity 0.4372383E+01 Ellipticity 0.9251126E-01 Gb(Abramov) 0.1994179E+00 Vb(Abramov) -0.2559245E+00 Hb(Abramov) -0.5650667E-01 Ex_ueg -0.5200399E-01 Ec_ueg -0.7597045E-02 Delta_ex -0.6201903E-01 Delta_ec 0.1842236E-01 Delta_et -0.2491204E+00 Pxc 0.6845292E+01 Qxc -0.3366509E+01 3,-1 37 3 -1 -1.407685 0.837029 -1.373222 Rho 0.1353820E+00 |GRAD(Rho)| 0.7269851E-15 GRAD(Rho)x 0.4625952E-15 GRAD(Rho)y 0.5551522E-15 GRAD(Rho)z 0.7949235E-16 Laplacian 0.4979841E+00 (-1/4)Del**2(Rho)) -0.1244960E+00 Diamond 0.8925323E+00 Metallicity 0.4939306E+01 Ellipticity 0.6329419E-01 Gb(Abramov) 0.1854847E+00 Vb(Abramov) -0.2464733E+00 Hb(Abramov) -0.6098865E-01 Ex_ueg -0.5134124E-01 Ec_ueg -0.7514425E-02 Delta_ex -0.5216032E-01 Delta_ec 0.1296262E-01 Delta_et -0.1699774E+00 Pxc 0.6832357E+01 Qxc -0.4023901E+01 3,-1 38 3 +1 0.393173 -0.874223 -0.812763 Rho 0.3474323E-01 |GRAD(Rho)| 0.2347006E-16 GRAD(Rho)x -0.1007595E-16 GRAD(Rho)y 0.1250151E-16 GRAD(Rho)z -0.1711816E-16 Laplacian 0.1330963E+00 (-1/4)Del**2(Rho)) -0.3327408E-01 Diamond 0.2453890E-01 Metallicity 0.1915273E+01 Ellipticity -0.4933931E+01 Gb(Abramov) 0.3280422E-01 Vb(Abramov) -0.3233435E-01 Hb(Abramov) 0.4698670E-03 Ex_ueg -0.8372953E-02 Ec_ueg -0.1590765E-02 Delta_ex -0.8846342E-02 Delta_ec 0.1901002E-02 Delta_et -0.1812626E-01 Pxc 0.5263477E+01 Qxc -0.4653514E+01 3,+1 39 3 -1 -0.017354 0.000644 0.987240 Rho 0.1116677E+00 |GRAD(Rho)| 0.1032528E-15 GRAD(Rho)x -0.4886156E-19 GRAD(Rho)y 0.9645667E-17 GRAD(Rho)z 0.1028012E-15 Laplacian 0.5113889E+00 (-1/4)Del**2(Rho)) -0.1278472E+00 Diamond 0.8303303E+00 Metallicity 0.3489322E+01 Ellipticity 0.1755687E-01 Gb(Abramov) 0.1595815E+00 Vb(Abramov) -0.1913158E+00 Hb(Abramov) -0.3173427E-01 Ex_ueg -0.3971504E-01 Ec_ueg -0.6037103E-02 Delta_ex -0.5267613E-01 Delta_ec 0.1664835E-01 Delta_et -0.2152413E+00 Pxc 0.6578494E+01 Qxc -0.3164045E+01 3,-1 40 3 -1 0.337598 -0.639648 2.280424 Rho 0.2312757E+00 |GRAD(Rho)| 0.1199277E-15 GRAD(Rho)x 0.5722216E-16 GRAD(Rho)y 0.8294485E-16 GRAD(Rho)z -0.6502630E-16 Laplacian 0.9238309E+00 (-1/4)Del**2(Rho)) -0.2309577E+00 Diamond 0.3611898E+01 Metallicity 0.6499859E+01 Ellipticity 0.1508241E-01 Gb(Abramov) 0.4041706E+00 Vb(Abramov) -0.5773834E+00 Hb(Abramov) -0.1732129E+00 Ex_ueg -0.1048476E+00 Ec_ueg -0.1383811E-01 Delta_ex -0.1132689E+00 Delta_ec 0.2549383E-01 Delta_et -0.3731039E+00 Pxc 0.7576725E+01 Qxc -0.4442992E+01 3,-1 41 3 -1 -1.084958 2.195875 -1.922941 Rho 0.2238474E+00 |GRAD(Rho)| 0.1922674E-15 GRAD(Rho)x 0.1162536E-15 GRAD(Rho)y -0.1107513E-15 GRAD(Rho)z -0.1057639E-15 Laplacian 0.8560459E+00 (-1/4)Del**2(Rho)) -0.2140115E+00 Diamond 0.2751287E+01 Metallicity 0.6643082E+01 Ellipticity 0.2554027E-01 Gb(Abramov) 0.3796236E+00 Vb(Abramov) -0.5452357E+00 Hb(Abramov) -0.1656121E+00 Ex_ueg -0.1003817E+00 Ec_ueg -0.1332968E-01 Delta_ex -0.1013783E+00 Delta_ec 0.1895676E-01 Delta_et -0.2604124E+00 Pxc 0.7530689E+01 Qxc -0.5347867E+01 3,-1 42 3 -1 -1.035623 2.152565 -0.446085 Rho 0.2304167E+00 |GRAD(Rho)| 0.3117944E-15 GRAD(Rho)x -0.4523834E-16 GRAD(Rho)y 0.1549325E-15 GRAD(Rho)z 0.2667679E-15 Laplacian 0.8004212E+00 (-1/4)Del**2(Rho)) -0.2001053E+00 Diamond 0.2740922E+01 Metallicity 0.7455633E+01 Ellipticity 0.4378828E-02 Gb(Abramov) 0.3820555E+00 Vb(Abramov) -0.5640057E+00 Hb(Abramov) -0.1819502E+00 Ex_ueg -0.1043287E+00 Ec_ueg -0.1377916E-01 Delta_ex -0.9594163E-01 Delta_ec 0.1835175E-01 Delta_et -0.2557107E+00 Pxc 0.7571481E+01 Qxc -0.5227927E+01 3,-1 43 3 -1 0.456737 2.132024 2.494731 Rho 0.3364548E+00 |GRAD(Rho)| 0.9585310E-15 GRAD(Rho)x -0.6066929E-15 GRAD(Rho)y -0.5097224E-15 GRAD(Rho)z 0.5393408E-15 Laplacian -0.1689730E+01 (-1/4)Del**2(Rho)) 0.4224325E+00 Diamond 0.6195812E+01 Metallicity -0.6637538E+01 Ellipticity 0.2841544E-02 Gb(Abramov) 0.1856970E+00 Vb(Abramov) -0.7938265E+00 Hb(Abramov) -0.6081295E+00 Ex_ueg -0.1728306E+00 Ec_ueg -0.2136267E-01 Delta_ex 0.1718651E+00 Delta_ec 0.5850052E-01 Delta_et -0.1419222E+01 Pxc 0.8090311E+01 Qxc 0.2937839E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 30 31 22 41 42 21 24 29 28 27 23 34 35 33 26 39 40 20 36 43 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 17 14 15 16 17 18 1.944592 1.959228 1.945245 1.955730 1.742384 1.734177 2.269770 1.948830 1.730001 1.742595 2.246860 1.949188 1.743082 1.730436 2.243223 3.290086 1.899907 1.645324 1.644870 1.841064 0.979474 1.945132 1.959817 1.945800 1.956304 1.742390 1.734226 2.270202 1.949381 1.730059 1.742607 2.247280 1.949712 1.743093 1.730488 2.243702 3.308925 1.899925 1.645427 1.644957 1.841776 0.979590 23 23 23 23 20 21 27 23 21 20 26 23 20 21 25 37 23 21 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O Mo Mo O Mo O O O O O O O V O O O H -0.9279 -0.9290 2.2131 2.1983 -0.9274 2.2038 -0.7094 -0.7101 -0.7104 -0.7137 -0.7219 -0.7097 -1.2238 1.7765 -0.7996 -0.7946 -0.8037 0.2896 1.9515 1.9521 1.9592 1.9618 1.9519 1.9603 1.9784 1.9727 1.9785 1.9730 1.9790 1.9731 1.9309 1.9810 1.9725 1.9717 1.8942 0.6057 4.9459 4.9464 6.1274 6.1316 4.9445 6.1294 4.6972 4.7061 4.6980 4.7093 4.7093 4.7052 5.2661 6.1694 4.8022 4.7977 4.8803 0.1047 0.0305 0.0305 3.7002 3.7083 0.0310 3.7065 0.0339 0.0313 0.0339 0.0314 0.0336 0.0314 0.0268 3.0731 0.0249 0.0253 0.0292 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 O O Mo Mo O Mo O O O O O O O V O O O H -1.195828 -1.196006 3.076792 3.075392 -1.195240 3.077980 -1.001995 -0.996384 -1.001624 -0.998812 -1.001475 -0.996089 -1.296841 2.010492 -0.910092 -0.907991 -0.621520 0.079240 -0.969749 -0.968941 2.300368 2.303267 -0.969734 2.304434 -0.751713 -0.770343 -0.751870 -0.767881 -0.758483 -0.770261 -0.963266 1.582598 -0.793683 -0.802249 -0.822983 0.370490 -1.026515 -1.017033 2.294668 2.318529 -1.031597 2.299606 -0.737341 -0.750059 -0.729830 -0.747576 -0.749178 -0.748799 -0.912594 1.778342 -0.863892 -0.869543 -0.901746 0.394556 0.26196426 2.90809084 -2.01373076 3.54693236 3.49369856 -0.07570909 0.17032396 13.00567845 7.75326078 -16.49937701 -99.7317 140.7435 -68.1920 -115.3163 -6.9050 -149.4015 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 Mar09-2024 19:57:45 Nodes: 1 Procs: 1 0 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Mar09-2024 19:57:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 19:57:47 Nodes: 1 Procs: 1 Mar09-2024 19:57:47 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:57:48 Nodes: 1 Procs: 1 Mar09-2024 19:57:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 19:57:49 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -5.39362986 -5.48383585 -5.48791917 -5.48967104 -5.49002202 -5.49035628 -5.49041984 -5.49043024 -5.49043294 -5.49042158 -5.49041567 -5.49040242 GEOMETRY CONVERGED