ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 04:33:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.40 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 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 04:33:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.03 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 0 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 04:34:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.80 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 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 0 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 04:34:00 Nodes: 1 Procs: 1 Mar04-2024 04:34:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 04:34:01 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 0.51 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 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 0 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 04:34:00 Nodes: 1 Procs: 1 Mar04-2024 04:34:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 04:34:01 Nodes: 1 Procs: 1 Mar04-2024 04:34:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 04:34:03 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 523.8976999999999 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0.3190830E+03 3,-3 2 3 -3 1.135385 1.600007 -1.402533 Rho 0.3190764E+03 3,-3 3 3 -3 0.860693 -1.844540 -1.375683 Rho 0.3190785E+03 3,-3 4 3 -3 -1.703914 -2.550652 0.167214 Rho 0.3194644E+03 3,-3 5 3 -3 2.792125 -0.270277 -2.590822 Rho 0.3194052E+03 3,-3 6 3 -3 3.050730 -0.270052 0.167957 Rho 0.3194628E+03 3,-3 7 3 -3 -1.227482 2.560810 -2.484326 Rho 0.3194113E+03 3,-3 8 3 -3 -1.166143 2.726752 0.288472 Rho 0.3194334E+03 3,-3 9 3 -3 -1.589528 -2.244863 -2.588825 Rho 0.3194068E+03 3,-3 10 3 -3 0.031807 -0.043296 0.106161 Rho 0.3188682E+03 3,-3 11 3 -3 0.842987 -1.223507 2.488452 Rho 0.3187991E+03 3,-3 12 3 -3 -1.628818 0.100856 2.282342 Rho 0.3188063E+03 3,-3 13 3 -3 0.748532 1.455916 2.234927 Rho 0.3186339E+03 3,-3 14 3 -3 -0.781856 1.676166 -1.042455 Rho 0.1240647E+06 3,-3 15 3 -3 -1.056015 -1.538674 -1.078106 Rho 0.1240647E+06 3,-3 16 3 -3 1.876207 -0.193420 -1.100198 Rho 0.1240647E+06 3,-3 17 3 -3 -0.073718 -0.033343 1.969782 Rho 0.1943581E+04 3,-3 18 3 -3 0.153961 2.169058 1.924304 Rho 0.4718597E+00 3,-3 19 3 -1 -1.404208 -2.081844 -0.411270 Rho 0.2321383E+00 |GRAD(Rho)| 0.9769604E-14 GRAD(Rho)x 0.3798367E-14 GRAD(Rho)y 0.5893615E-14 GRAD(Rho)z -0.6803152E-14 Laplacian 0.8073148E+00 (-1/4)Del**2(Rho)) -0.2018287E+00 Diamond 0.2786773E+01 Metallicity 0.7484250E+01 Ellipticity 0.7837514E-02 Gb(Abramov) 0.3863086E+00 Vb(Abramov) -0.5707884E+00 Hb(Abramov) -0.1844798E+00 Ex_ueg -0.1053693E+00 Ec_ueg -0.1389735E-01 Delta_ex -0.9694007E-01 Delta_ec 0.1844414E-01 Delta_et -0.2569942E+00 Pxc 0.7581971E+01 Qxc -0.5255874E+01 3,-1 20 3 -1 -1.338555 -1.912399 -1.887401 Rho 0.2192421E+00 |GRAD(Rho)| 0.1554381E-15 GRAD(Rho)x 0.3057450E-16 GRAD(Rho)y 0.3873312E-16 GRAD(Rho)z -0.1473973E-15 Laplacian 0.8389831E+00 (-1/4)Del**2(Rho)) -0.2097458E+00 Diamond 0.2635672E+01 Metallicity 0.6547364E+01 Ellipticity 0.3275911E-01 Gb(Abramov) 0.3687108E+00 Vb(Abramov) -0.5276759E+00 Hb(Abramov) -0.1589651E+00 Ex_ueg -0.9763756E-01 Ec_ueg -0.1301599E-01 Delta_ex -0.9885793E-01 Delta_ec 0.1875308E-01 Delta_et -0.2576099E+00 Pxc 0.7501354E+01 Qxc -0.5271556E+01 3,-1 21 3 -1 -0.492606 -0.762393 -0.463806 Rho 0.7658316E-01 |GRAD(Rho)| 0.1836272E-15 GRAD(Rho)x -0.8213678E-16 GRAD(Rho)y -0.1471212E-15 GRAD(Rho)z -0.7299222E-16 Laplacian 0.2867797E+00 (-1/4)Del**2(Rho)) -0.7169493E-01 Diamond 0.2491157E+00 Metallicity 0.3318590E+01 Ellipticity 0.3129502E-01 Gb(Abramov) 0.8745097E-01 Vb(Abramov) -0.1032070E+00 Hb(Abramov) -0.1575603E-01 Ex_ueg -0.2401944E-01 Ec_ueg -0.3929953E-02 Delta_ex -0.2606910E-01 Delta_ec 0.8061590E-02 Delta_et -0.9428852E-01 Pxc 0.6111889E+01 Qxc -0.3233741E+01 3,-1 22 3 +1 -0.916582 0.081125 -0.683623 Rho 0.3692059E-01 |GRAD(Rho)| 0.5926324E-14 GRAD(Rho)x -0.5444879E-14 GRAD(Rho)y -0.5373588E-16 GRAD(Rho)z -0.2339170E-14 Laplacian 0.1445518E+00 (-1/4)Del**2(Rho)) -0.3613794E-01 Diamond 0.2882413E-01 Metallicity 0.1951510E+01 Ellipticity -0.4914615E+01 Gb(Abramov) 0.3584589E-01 Vb(Abramov) -0.3555384E-01 Hb(Abramov) 0.2920535E-03 Ex_ueg -0.9079806E-02 Ec_ueg -0.1705802E-02 Delta_ex -0.9761235E-02 Delta_ec 0.2045276E-02 Delta_et -0.1974635E-01 Pxc 0.5322897E+01 Qxc -0.4772576E+01 3,+1 23 3 +1 0.436876 -0.874751 -0.709980 Rho 0.3724387E-01 |GRAD(Rho)| 0.2706696E-13 GRAD(Rho)x 0.1602171E-13 GRAD(Rho)y 0.4886773E-14 GRAD(Rho)z -0.2126134E-13 Laplacian 0.1477429E+00 (-1/4)Del**2(Rho)) -0.3693573E-01 Diamond 0.3012506E-01 Metallicity 0.1937304E+01 Ellipticity -0.5172925E+01 Gb(Abramov) 0.3654978E-01 Vb(Abramov) -0.3616382E-01 Hb(Abramov) 0.3859562E-03 Ex_ueg -0.9185964E-02 Ec_ueg -0.1722961E-02 Delta_ex -0.1002066E-01 Delta_ec 0.2125367E-02 Delta_et -0.2056106E-01 Pxc 0.5331497E+01 Qxc -0.4714791E+01 3,+1 24 3 +1 -0.239452 1.483640 0.862927 Rho 0.8708312E-02 |GRAD(Rho)| 0.6427243E-13 GRAD(Rho)x -0.1884137E-13 GRAD(Rho)y 0.8720326E-14 GRAD(Rho)z -0.6082684E-13 Laplacian 0.3405767E-01 (-1/4)Del**2(Rho)) -0.8514417E-02 Diamond 0.7966823E-03 Metallicity 0.7457986E+00 Ellipticity -0.1291834E+01 Gb(Abramov) 0.6734618E-02 Vb(Abramov) -0.4954819E-02 Hb(Abramov) 0.1779799E-02 Ex_ueg -0.1323215E-02 Ec_ueg -0.3098289E-03 Delta_ex -0.1503032E-02 Delta_ec 0.3760589E-03 Delta_et -0.2662136E-02 Pxc 0.4270792E+01 Qxc -0.3996800E+01 3,+1 25 3 -1 0.311847 -0.529641 2.183392 Rho 0.1617481E+00 |GRAD(Rho)| 0.1438035E-13 GRAD(Rho)x -0.4222998E-14 GRAD(Rho)y 0.1347986E-13 GRAD(Rho)z -0.2693379E-14 Laplacian 0.9738937E+00 (-1/4)Del**2(Rho)) -0.2434734E+00 Diamond 0.2504775E+01 Metallicity 0.3397559E+01 Ellipticity 0.2648154E-01 Gb(Abramov) 0.3001848E+00 Vb(Abramov) -0.3568962E+00 Hb(Abramov) -0.5671140E-01 Ex_ueg -0.6508846E-01 Ec_ueg -0.9199755E-02 Delta_ex -0.1096534E+00 Delta_ec 0.2978073E-01 Delta_et -0.4146473E+00 Pxc 0.7075021E+01 Qxc -0.3682024E+01 3,-1 26 3 -1 -0.033665 -0.038736 1.211300 Rho 0.7921876E-01 |GRAD(Rho)| 0.2423347E-12 GRAD(Rho)x -0.1003247E-13 GRAD(Rho)y 0.3274868E-14 GRAD(Rho)z 0.2421048E-12 Laplacian 0.2969149E+00 (-1/4)Del**2(Rho)) -0.7422873E-01 Diamond 0.2811567E+00 Metallicity 0.3391261E+01 Ellipticity 0.4357828E-01 Gb(Abramov) 0.9144065E-01 Vb(Abramov) -0.1086526E+00 Hb(Abramov) -0.1721193E-01 Ex_ueg -0.2512788E-01 Ec_ueg -0.4084473E-02 Delta_ex -0.2748962E-01 Delta_ec 0.8805862E-02 Delta_et -0.1041998E+00 Pxc 0.6152048E+01 Qxc -0.3121742E+01 3,-1 27 3 -1 -1.411514 0.873999 -1.175157 Rho 0.1333409E+00 |GRAD(Rho)| 0.1025739E-15 GRAD(Rho)x 0.5478609E-16 GRAD(Rho)y 0.8501500E-16 GRAD(Rho)z 0.1709821E-16 Laplacian 0.4811569E+00 (-1/4)Del**2(Rho)) -0.1202892E+00 Diamond 0.8479758E+00 Metallicity 0.4984237E+01 Ellipticity 0.7172563E-01 Gb(Abramov) 0.1801178E+00 Vb(Abramov) -0.2399464E+00 Hb(Abramov) -0.5982859E-01 Ex_ueg -0.5031176E-01 Ec_ueg -0.7385779E-02 Delta_ex -0.5022671E-01 Delta_ec 0.1259549E-01 Delta_et -0.1648173E+00 Pxc 0.6811978E+01 Qxc -0.3987675E+01 3,-1 28 3 -1 -1.538669 -0.631447 -1.191704 Rho 0.1292820E+00 |GRAD(Rho)| 0.1056403E-15 GRAD(Rho)x -0.8295502E-16 GRAD(Rho)y -0.5419656E-16 GRAD(Rho)z 0.3662062E-16 Laplacian 0.4670993E+00 (-1/4)Del**2(Rho)) -0.1167748E+00 Diamond 0.7926844E+00 Metallicity 0.4876414E+01 Ellipticity 0.6922738E-01 Gb(Abramov) 0.1727569E+00 Vb(Abramov) -0.2287391E+00 Hb(Abramov) -0.5598212E-01 Ex_ueg -0.4828019E-01 Ec_ueg -0.7130768E-02 Delta_ex -0.4839085E-01 Delta_ec 0.1230738E-01 Delta_et -0.1602261E+00 Pxc 0.6770686E+01 Qxc -0.3931858E+01 3,-1 29 3 +1 0.548408 0.727986 -0.714478 Rho 0.3646393E-01 |GRAD(Rho)| 0.1740167E-14 GRAD(Rho)x 0.3467824E-15 GRAD(Rho)y -0.8120216E-16 GRAD(Rho)z -0.1703329E-14 Laplacian 0.1437635E+00 (-1/4)Del**2(Rho)) -0.3594089E-01 Diamond 0.2857399E-01 Metallicity 0.1921927E+01 Ellipticity -0.5050932E+01 Gb(Abramov) 0.3547322E-01 Vb(Abramov) -0.3500555E-01 Hb(Abramov) 0.4676695E-03 Ex_ueg -0.8930375E-02 Ec_ueg -0.1681597E-02 Delta_ex -0.9700353E-02 Delta_ec 0.2080677E-02 Delta_et -0.2004266E-01 Pxc 0.5310652E+01 Qxc -0.4662113E+01 3,+1 30 3 -1 0.228179 1.620796 -1.222411 Rho 0.1336786E+00 |GRAD(Rho)| 0.2634031E-13 GRAD(Rho)x -0.2592970E-13 GRAD(Rho)y 0.3078155E-14 GRAD(Rho)z 0.3462325E-14 Laplacian 0.4828735E+00 (-1/4)Del**2(Rho)) -0.1207184E+00 Diamond 0.8551540E+00 Metallicity 0.4987503E+01 Ellipticity 0.6841021E-01 Gb(Abramov) 0.1808261E+00 Vb(Abramov) -0.2409338E+00 Hb(Abramov) -0.6010774E-01 Ex_ueg -0.5048175E-01 Ec_ueg -0.7407047E-02 Delta_ex -0.5045490E-01 Delta_ec 0.1266514E-01 Delta_et -0.1658582E+00 Pxc 0.6815367E+01 Qxc -0.3983760E+01 3,-1 31 3 -1 -0.316122 2.280055 1.248086 Rho 0.1561118E-01 |GRAD(Rho)| 0.7267415E-16 GRAD(Rho)x -0.3832655E-16 GRAD(Rho)y 0.3523657E-18 GRAD(Rho)z -0.6174531E-16 Laplacian 0.5774608E-01 (-1/4)Del**2(Rho)) -0.1443652E-01 Diamond 0.8521110E-02 Metallicity 0.1163635E+01 Ellipticity 0.1311401E+00 Gb(Abramov) 0.1242415E-01 Vb(Abramov) -0.1041179E-01 Hb(Abramov) 0.2012366E-02 Ex_ueg -0.2881593E-02 Ec_ueg -0.6287386E-03 Delta_ex -0.4102567E-02 Delta_ec 0.2638522E-02 Delta_et -0.1986626E-01 Pxc 0.4583134E+01 Qxc -0.1554873E+01 3,-1 32 3 -1 0.289279 2.003941 1.995893 Rho 0.3376642E+00 |GRAD(Rho)| 0.6259427E-15 GRAD(Rho)x 0.5936981E-15 GRAD(Rho)y -0.5651065E-16 GRAD(Rho)z 0.1900877E-15 Laplacian -0.1677942E+01 (-1/4)Del**2(Rho)) 0.4194855E+00 Diamond 0.6215034E+01 Metallicity -0.6724261E+01 Ellipticity 0.9292483E-02 Gb(Abramov) 0.1904647E+00 Vb(Abramov) -0.8004149E+00 Hb(Abramov) -0.6099502E+00 Ex_ueg -0.1736595E+00 Ec_ueg -0.2145277E-01 Delta_ex 0.1707841E+00 Delta_ec 0.5831015E-01 Delta_et -0.1415848E+01 Pxc 0.8094967E+01 Qxc 0.2928891E+01 3,-1 33 3 -1 0.919474 -0.114299 -0.474300 Rho 0.7415394E-01 |GRAD(Rho)| 0.5217459E-16 GRAD(Rho)x -0.2079974E-16 GRAD(Rho)y 0.7267543E-18 GRAD(Rho)z 0.4784381E-16 Laplacian 0.2782167E+00 (-1/4)Del**2(Rho)) -0.6955417E-01 Diamond 0.2324228E+00 Metallicity 0.3241806E+01 Ellipticity 0.2927094E-01 Gb(Abramov) 0.8394963E-01 Vb(Abramov) -0.9834510E-01 Hb(Abramov) -0.1439547E-01 Ex_ueg -0.2300898E-01 Ec_ueg -0.3788147E-02 Delta_ex -0.2510671E-01 Delta_ec 0.7873837E-02 Delta_et -0.9143138E-01 Pxc 0.6073940E+01 Qxc -0.3188624E+01 3,-1 34 3 -1 1.329150 -1.055591 -1.235635 Rho 0.1320099E+00 |GRAD(Rho)| 0.1657228E-15 GRAD(Rho)x -0.8492691E-16 GRAD(Rho)y -0.1289116E-15 GRAD(Rho)z -0.6027656E-16 Laplacian 0.4764603E+00 (-1/4)Del**2(Rho)) -0.1191151E+00 Diamond 0.8297015E+00 Metallicity 0.4949912E+01 Ellipticity 0.7073455E-01 Gb(Abramov) 0.1776782E+00 Vb(Abramov) -0.2362414E+00 Hb(Abramov) -0.5856316E-01 Ex_ueg -0.4964329E-01 Ec_ueg -0.7302039E-02 Delta_ex -0.4961678E-01 Delta_ec 0.1250392E-01 Delta_et -0.1633596E+00 Pxc 0.6798551E+01 Qxc -0.3968098E+01 3,-1 35 3 -1 -1.018502 2.145414 -1.814823 Rho 0.2199964E+00 |GRAD(Rho)| 0.4020882E-15 GRAD(Rho)x 0.5524010E-16 GRAD(Rho)y -0.1587543E-15 GRAD(Rho)z 0.3652677E-15 Laplacian 0.8435142E+00 (-1/4)Del**2(Rho)) -0.2108786E+00 Diamond 0.2657340E+01 Metallicity 0.6549581E+01 Ellipticity 0.2857688E-01 Gb(Abramov) 0.3707801E+00 Vb(Abramov) -0.5306816E+00 Hb(Abramov) -0.1599015E+00 Ex_ueg -0.9808575E-01 Ec_ueg -0.1306730E-01 Delta_ex -0.9945919E-01 Delta_ec 0.1879802E-01 Delta_et -0.2581212E+00 Pxc 0.7506201E+01 Qxc -0.5290939E+01 3,-1 36 3 -1 -0.044235 -1.684148 -1.225372 Rho 0.1302011E+00 |GRAD(Rho)| 0.3118932E-16 GRAD(Rho)x -0.1328148E-17 GRAD(Rho)y -0.3046100E-16 GRAD(Rho)z 0.6567893E-17 Laplacian 0.4685383E+00 (-1/4)Del**2(Rho)) -0.1171346E+00 Diamond 0.8026436E+00 Metallicity 0.4919180E+01 Ellipticity 0.7054664E-01 Gb(Abramov) 0.1741240E+00 Vb(Abramov) -0.2311135E+00 Hb(Abramov) -0.5698947E-01 Ex_ueg -0.4873841E-01 Ec_ueg -0.7188421E-02 Delta_ex -0.4863151E-01 Delta_ec 0.1233990E-01 Delta_et -0.1608639E+00 Pxc 0.6780128E+01 Qxc -0.3940997E+01 3,-1 37 3 -1 -0.723357 0.025282 2.096734 Rho 0.1607775E+00 |GRAD(Rho)| 0.1356628E-15 GRAD(Rho)x 0.1265268E-15 GRAD(Rho)y -0.1247336E-16 GRAD(Rho)z -0.4732624E-16 Laplacian 0.9658459E+00 (-1/4)Del**2(Rho)) -0.2414615E+00 Diamond 0.2457873E+01 Metallicity 0.3391675E+01 Ellipticity 0.1788762E-01 Gb(Abramov) 0.2974675E+00 Vb(Abramov) -0.3534735E+00 Hb(Abramov) -0.5600600E-01 Ex_ueg -0.6456823E-01 Ec_ueg -0.9136963E-02 Delta_ex -0.1085165E+00 Delta_ec 0.2944101E-01 Delta_et -0.4092087E+00 Pxc 0.7066706E+01 Qxc -0.3685896E+01 3,-1 38 3 -1 -0.360612 0.784014 -0.448349 Rho 0.7244984E-01 |GRAD(Rho)| 0.5356191E-16 GRAD(Rho)x 0.4529847E-16 GRAD(Rho)y 0.1873637E-17 GRAD(Rho)z 0.2852045E-16 Laplacian 0.2688861E+00 (-1/4)Del**2(Rho)) -0.6722153E-01 Diamond 0.2168157E+00 Metallicity 0.3226813E+01 Ellipticity 0.2861101E-01 Gb(Abramov) 0.8096624E-01 Vb(Abramov) -0.9471095E-01 Hb(Abramov) -0.1374471E-01 Ex_ueg -0.2230668E-01 Ec_ueg -0.3689033E-02 Delta_ex -0.2409645E-01 Delta_ec 0.7572860E-02 Delta_et -0.8742300E-01 Pxc 0.6046756E+01 Qxc -0.3181948E+01 3,-1 39 3 -1 2.361645 -0.234103 -1.898383 Rho 0.2189609E+00 |GRAD(Rho)| 0.1205985E-11 GRAD(Rho)x -0.5950215E-12 GRAD(Rho)y 0.4775452E-13 GRAD(Rho)z 0.1047888E-11 Laplacian 0.8404970E+00 (-1/4)Del**2(Rho)) -0.2101242E+00 Diamond 0.2632819E+01 Metallicity 0.6521605E+01 Ellipticity 0.3098168E-01 Gb(Abramov) 0.3684741E+00 Vb(Abramov) -0.5268239E+00 Hb(Abramov) -0.1583498E+00 Ex_ueg -0.9747062E-01 Ec_ueg -0.1299688E-01 Delta_ex -0.9898212E-01 Delta_ec 0.1875585E-01 Delta_et -0.2574796E+00 Pxc 0.7499542E+01 Qxc -0.5277398E+01 3,-1 40 3 -1 2.506820 -0.234655 -0.421102 Rho 0.2323556E+00 |GRAD(Rho)| 0.5031212E-15 GRAD(Rho)x -0.4637675E-15 GRAD(Rho)y 0.1476887E-16 GRAD(Rho)z -0.1945059E-15 Laplacian 0.8078648E+00 (-1/4)Del**2(Rho)) -0.2019662E+00 Diamond 0.2791871E+01 Metallicity 0.7490826E+01 Ellipticity 0.1072443E-01 Gb(Abramov) 0.3867931E+00 Vb(Abramov) -0.5716200E+00 Hb(Abramov) -0.1848269E+00 Ex_ueg -0.1055008E+00 Ec_ueg -0.1391228E-01 Delta_ex -0.9702997E-01 Delta_ec 0.1845231E-01 Delta_et -0.2571232E+00 Pxc 0.7583290E+01 Qxc -0.5258418E+01 3,-1 41 3 -1 1.472742 0.745362 -1.248972 Rho 0.1298058E+00 |GRAD(Rho)| 0.9995736E-12 GRAD(Rho)x -0.4484732E-12 GRAD(Rho)y 0.8927848E-12 GRAD(Rho)z -0.3089519E-13 Laplacian 0.4709584E+00 (-1/4)Del**2(Rho)) -0.1177396E+00 Diamond 0.8040845E+00 Metallicity 0.4869160E+01 Ellipticity 0.6761683E-01 Gb(Abramov) 0.1740419E+00 Vb(Abramov) -0.2303442E+00 Hb(Abramov) -0.5630230E-01 Ex_ueg -0.4854120E-01 Ec_ueg -0.7163617E-02 Delta_ex -0.4884977E-01 Delta_ec 0.1241777E-01 Delta_et -0.1618083E+00 Pxc 0.6776073E+01 Qxc -0.3933861E+01 3,-1 42 3 -1 0.250854 0.584689 2.067269 Rho 0.1184521E+00 |GRAD(Rho)| 0.7849846E-16 GRAD(Rho)x 0.2146821E-17 GRAD(Rho)y 0.7807115E-16 GRAD(Rho)z -0.7892719E-17 Laplacian 0.5467261E+00 (-1/4)Del**2(Rho)) -0.1366815E+00 Diamond 0.9880631E+00 Metallicity 0.3600928E+01 Ellipticity 0.6822169E-01 Gb(Abramov) 0.1731511E+00 Vb(Abramov) -0.2096206E+00 Hb(Abramov) -0.3646955E-01 Ex_ueg -0.4296439E-01 Ec_ueg -0.6455778E-02 Delta_ex -0.5755242E-01 Delta_ec 0.1843002E-01 Delta_et -0.2423894E+00 Pxc 0.6655183E+01 Qxc -0.3122754E+01 3,-1 43 3 -1 -0.987670 2.238955 -0.329510 Rho 0.2275201E+00 |GRAD(Rho)| 0.4643840E-14 GRAD(Rho)x 0.1120238E-14 GRAD(Rho)y -0.2768510E-14 GRAD(Rho)z -0.3556075E-14 Laplacian 0.7943947E+00 (-1/4)Del**2(Rho)) -0.1985987E+00 Diamond 0.2672342E+01 Metallicity 0.7355459E+01 Ellipticity 0.6318005E-02 Gb(Abramov) 0.3758632E+00 Vb(Abramov) -0.5531276E+00 Hb(Abramov) -0.1772645E+00 Ex_ueg -0.1025836E+00 Ec_ueg -0.1358068E-01 Delta_ex -0.9486895E-01 Delta_ec 0.1820971E-01 Delta_et -0.2532679E+00 Pxc 0.7553644E+01 Qxc -0.5209801E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 28 30 41 35 43 38 36 19 20 21 34 39 40 33 31 26 25 37 42 32 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 18 14 15 16 17 18 1.953944 1.966295 1.952247 1.963824 1.749335 1.738612 2.222142 1.963639 1.730519 1.750888 2.195906 1.957896 1.751221 1.730201 2.208993 2.174775 1.866633 1.589295 1.591866 1.721711 0.979067 1.954445 1.966848 1.952791 1.964366 1.749382 1.738675 2.222865 1.964207 1.730590 1.750947 2.196752 1.958396 1.751267 1.730267 2.209778 2.216856 1.866650 1.589336 1.591908 1.722270 0.979142 23 23 23 23 21 21 25 23 21 21 25 23 21 21 25 28 23 21 20 21 16 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 Si O O O H -0.9259 -0.9289 2.1634 2.1508 -0.9268 2.1635 -0.7201 -0.7349 -0.7195 -0.7328 -0.7501 -0.7335 -1.1561 1.6197 -1.1049 -1.0956 -0.8732 0.3051 1.9495 1.9497 1.9718 1.9716 1.9492 1.9683 1.9758 1.9692 1.9752 1.9702 1.9757 1.9694 1.9136 2.4820 1.8958 1.8931 1.8627 0.5744 4.9462 4.9488 6.1507 6.1503 4.9473 6.1451 4.7107 4.7356 4.7107 4.7323 4.7410 4.7339 5.2104 7.3127 5.1875 5.1805 4.9780 0.1205 0.0302 0.0304 3.7141 3.7274 0.0303 3.7231 0.0337 0.0301 0.0336 0.0304 0.0335 0.0302 0.0321 0.5857 0.0217 0.0220 0.0325 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 Si O O O H -1.202187 -1.201002 3.065524 3.063821 -1.201376 3.066437 -1.022332 -1.024389 -1.015701 -1.020592 -0.998578 -1.024316 -1.272112 1.707070 -1.147857 -1.150798 -0.660399 0.038789 -0.979514 -0.971893 2.294031 2.304248 -0.984737 2.306230 -0.769468 -0.812047 -0.758282 -0.798656 -0.761673 -0.809937 -0.892494 1.450199 -1.133583 -1.161549 -0.862564 0.341688 -1.015339 -1.025445 2.284966 2.325139 -1.041959 2.297892 -0.741292 -0.796391 -0.715507 -0.782814 -0.775027 -0.798513 -0.777969 1.180277 -1.077313 -1.100966 -0.895997 0.456257 0.96475638 3.72610940 -8.07452279 8.94497426 7.88973256 2.49935353 2.90014931 19.10740619 8.82728524 -26.99713875 -100.9256 133.1460 -40.6483 -125.1439 -15.7564 -149.3282 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 Mar04-2024 04:33:58 Nodes: 1 Procs: 1 0 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Mar04-2024 04:33:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 04:34:00 Nodes: 1 Procs: 1 Mar04-2024 04:34:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 04:34:01 Nodes: 1 Procs: 1 Mar04-2024 04:34:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 04:34:03 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -5.45758400 -5.48246071 -5.48401712 -5.48652196 -5.48707622 -5.48748951 -5.48761752 -5.48770249 -5.48773410 -5.48773272 -5.48772128 -5.48771004 GEOMETRY CONVERGED