ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 09:43:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 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 09:43:42 Nodes: 1 Procs: 1 Mar04-2024 09:43:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 09:43:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.04 0.67 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 09:43:42 Nodes: 1 Procs: 1 Mar04-2024 09:43:42 Nodes: 1 Procs: 1 0 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 09:43:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 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 09:43:42 Nodes: 1 Procs: 1 Mar04-2024 09:43:42 Nodes: 1 Procs: 1 0 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 09:43:44 Nodes: 1 Procs: 1 Mar04-2024 09:43:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 09:43:45 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 0.03 0.52 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 09:43:42 Nodes: 1 Procs: 1 Mar04-2024 09:43:42 Nodes: 1 Procs: 1 0 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 09:43:44 Nodes: 1 Procs: 1 Mar04-2024 09:43:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 09:43:45 Nodes: 1 Procs: 1 Mar04-2024 09:43:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 09:43:47 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 811.7741000000004 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-0.574772 1.516619 0.117539 Rho 0.1293344E-01 |GRAD(Rho)| 0.2686156E-16 GRAD(Rho)x -0.2133085E-16 GRAD(Rho)y -0.1395999E-16 GRAD(Rho)z 0.8465052E-17 Laplacian 0.5048208E-01 (-1/4)Del**2(Rho)) -0.1262052E-01 Diamond 0.1927617E-02 Metallicity 0.9727458E+00 Ellipticity -0.1369858E+01 Gb(Abramov) 0.1045977E-01 Vb(Abramov) -0.8299025E-02 Hb(Abramov) 0.2160747E-02 Ex_ueg -0.2242180E-02 Ec_ueg -0.5028295E-03 Delta_ex -0.2448916E-02 Delta_ec 0.5085580E-03 Delta_et -0.3991622E-02 Pxc 0.4459125E+01 Qxc -0.4815411E+01 3,+1 31 3 -1 -1.834759 2.499760 -0.219329 Rho 0.1357327E+00 |GRAD(Rho)| 0.2788029E-15 GRAD(Rho)x -0.1807636E-15 GRAD(Rho)y -0.1513343E-15 GRAD(Rho)z 0.1488406E-15 Laplacian 0.5452665E+00 (-1/4)Del**2(Rho)) -0.1363166E+00 Diamond 0.9733483E+00 Metallicity 0.4530487E+01 Ellipticity 0.3412980E-01 Gb(Abramov) 0.1938079E+00 Vb(Abramov) -0.2512991E+00 Hb(Abramov) -0.5749125E-01 Ex_ueg -0.5151862E-01 Ec_ueg -0.7536552E-02 Delta_ex -0.5706933E-01 Delta_ec 0.1404291E-01 Delta_et -0.1839357E+00 Pxc 0.6835833E+01 Qxc -0.4063926E+01 3,-1 32 3 +1 -0.347479 -1.063668 0.525715 Rho 0.1519873E-01 |GRAD(Rho)| 0.2161895E-16 GRAD(Rho)x -0.1024343E-16 GRAD(Rho)y -0.1902091E-16 GRAD(Rho)z -0.8101870E-18 Laplacian 0.6179076E-01 (-1/4)Del**2(Rho)) -0.1544769E-01 Diamond 0.3159248E-02 Metallicity 0.1040005E+01 Ellipticity -0.1489086E+01 Gb(Abramov) 0.1297607E-01 Vb(Abramov) -0.1050445E-01 Hb(Abramov) 0.2471619E-02 Ex_ueg -0.2780534E-02 Ec_ueg -0.6091765E-03 Delta_ex -0.3178282E-02 Delta_ec 0.7017576E-03 Delta_et -0.5637085E-02 Pxc 0.4564415E+01 Qxc -0.4529031E+01 3,+1 33 3 -1 0.655831 1.842938 -1.540591 Rho 0.2279766E+00 |GRAD(Rho)| 0.7439107E-13 GRAD(Rho)x 0.3980704E-13 GRAD(Rho)y 0.1408286E-13 GRAD(Rho)z 0.6124626E-13 Laplacian 0.8046852E+00 (-1/4)Del**2(Rho)) -0.2011713E+00 Diamond 0.2707295E+01 Metallicity 0.7285696E+01 Ellipticity 0.3411113E-01 Gb(Abramov) 0.3783930E+00 Vb(Abramov) -0.5556148E+00 Hb(Abramov) -0.1772217E+00 Ex_ueg -0.1028582E+00 Ec_ueg -0.1361193E-01 Delta_ex -0.9611238E-01 Delta_ec 0.1837191E-01 Delta_et -0.2552975E+00 Pxc 0.7556471E+01 Qxc -0.5231485E+01 3,-1 34 3 -1 0.778676 1.960725 0.227645 Rho 0.1234185E+00 |GRAD(Rho)| 0.2792927E-11 GRAD(Rho)x -0.1240274E-12 GRAD(Rho)y 0.8221554E-12 GRAD(Rho)z -0.2666293E-11 Laplacian 0.4704425E+00 (-1/4)Del**2(Rho)) -0.1176106E+00 Diamond 0.7379631E+00 Metallicity 0.4481329E+01 Ellipticity 0.7723055E-02 Gb(Abramov) 0.1662491E+00 Vb(Abramov) -0.2148875E+00 Hb(Abramov) -0.4863844E-01 Ex_ueg -0.4538287E-01 Ec_ueg -0.6764321E-02 Delta_ex -0.4797652E-01 Delta_ec 0.1213848E-01 Delta_et -0.1561306E+00 Pxc 0.6709153E+01 Qxc -0.3952431E+01 3,-1 35 3 -1 1.222180 3.115531 -0.919259 Rho 0.2305225E+00 |GRAD(Rho)| 0.3966587E-15 GRAD(Rho)x 0.3641835E-15 GRAD(Rho)y 0.1314053E-15 GRAD(Rho)z -0.8626184E-16 Laplacian 0.8050453E+00 (-1/4)Del**2(Rho)) -0.2012613E+00 Diamond 0.2742704E+01 Metallicity 0.7418483E+01 Ellipticity 0.2965087E-01 Gb(Abramov) 0.3830165E+00 Vb(Abramov) -0.5647717E+00 Hb(Abramov) -0.1817552E+00 Ex_ueg -0.1043926E+00 Ec_ueg -0.1378642E-01 Delta_ex -0.9641988E-01 Delta_ec 0.1829914E-01 Delta_et -0.2543453E+00 Pxc 0.7572128E+01 Qxc -0.5269092E+01 3,-1 36 3 -1 2.985076 -1.271730 -0.599668 Rho 0.1583842E+00 |GRAD(Rho)| 0.2541510E-15 GRAD(Rho)x -0.1373549E-16 GRAD(Rho)y 0.2349466E-15 GRAD(Rho)z 0.9593834E-16 Laplacian 0.5753199E+00 (-1/4)Del**2(Rho)) -0.1438300E+00 Diamond 0.1253965E+01 Metallicity 0.5553371E+01 Ellipticity 0.6485682E-01 Gb(Abramov) 0.2290102E+00 Vb(Abramov) -0.3141904E+00 Hb(Abramov) -0.8518021E-01 Ex_ueg -0.6328985E-01 Ec_ueg -0.8982363E-02 Delta_ex -0.6270541E-01 Delta_ec 0.1455487E-01 Delta_et -0.1955621E+00 Pxc 0.7046013E+01 Qxc -0.4308209E+01 3,-1 37 3 -1 2.248453 -0.633937 0.181868 Rho 0.5712753E-01 |GRAD(Rho)| 0.1348634E-15 GRAD(Rho)x -0.1311537E-15 GRAD(Rho)y -0.3976396E-17 GRAD(Rho)z 0.3116107E-16 Laplacian 0.2262894E+00 (-1/4)Del**2(Rho)) -0.5657235E-01 Diamond 0.1354778E+00 Metallicity 0.2580425E+01 Ellipticity 0.1484076E-01 Gb(Abramov) 0.6204502E-01 Vb(Abramov) -0.6751769E-01 Hb(Abramov) -0.5472671E-02 Ex_ueg -0.1624971E-01 Ec_ueg -0.2812487E-02 Delta_ex -0.1919235E-01 Delta_ec 0.6605677E-02 Delta_et -0.7204162E-01 Pxc 0.5777701E+01 Qxc -0.2905433E+01 3,-1 38 3 +1 1.585105 0.606248 0.249951 Rho 0.1263684E-01 |GRAD(Rho)| 0.9320944E-17 GRAD(Rho)x 0.2651812E-17 GRAD(Rho)y -0.8006306E-17 GRAD(Rho)z 0.3968243E-17 Laplacian 0.5579266E-01 (-1/4)Del**2(Rho)) -0.1394817E-01 Diamond 0.2094074E-02 Metallicity 0.8467724E+00 Ellipticity -0.1276074E+01 Gb(Abramov) 0.1126726E-01 Vb(Abramov) -0.8586362E-02 Hb(Abramov) 0.2680902E-02 Ex_ueg -0.2173883E-02 Ec_ueg -0.4890468E-03 Delta_ex -0.2697683E-02 Delta_ec 0.5768719E-03 Delta_et -0.4490488E-02 Pxc 0.4445143E+01 Qxc -0.4676399E+01 3,+1 39 3 -1 4.212430 -0.390293 -0.718041 Rho 0.1456796E+00 |GRAD(Rho)| 0.6043640E-15 GRAD(Rho)x -0.5619691E-15 GRAD(Rho)y -0.2926329E-16 GRAD(Rho)z 0.2204319E-15 Laplacian 0.5644839E+00 (-1/4)Del**2(Rho)) -0.1411210E+00 Diamond 0.1112770E+01 Metallicity 0.4923711E+01 Ellipticity 0.1238899E+00 Gb(Abramov) 0.2098872E+00 Vb(Abramov) -0.2786533E+00 Hb(Abramov) -0.6876617E-01 Ex_ueg -0.5661305E-01 Ec_ueg -0.8167520E-02 Delta_ex -0.6027314E-01 Delta_ec 0.1457971E-01 Delta_et -0.1936224E+00 Pxc 0.6931486E+01 Qxc -0.4134044E+01 3,-1 40 3 -1 -1.688775 -1.821869 0.011888 Rho 0.1255827E+00 |GRAD(Rho)| 0.4502073E-15 GRAD(Rho)x -0.4179057E-15 GRAD(Rho)y 0.1604958E-15 GRAD(Rho)z 0.4777605E-16 Laplacian 0.5081384E+00 (-1/4)Del**2(Rho)) -0.1270346E+00 Diamond 0.8301751E+00 Metallicity 0.4270848E+01 Ellipticity 0.1350739E-01 Gb(Abramov) 0.1751140E+00 Vb(Abramov) -0.2231933E+00 Hb(Abramov) -0.4807937E-01 Ex_ueg -0.4644704E-01 Ec_ueg -0.6899306E-02 Delta_ex -0.5224376E-01 Delta_ec 0.1342296E-01 Delta_et -0.1738081E+00 Pxc 0.6732133E+01 Qxc -0.3892118E+01 3,-1 41 3 -1 -1.869873 -0.501817 0.181501 Rho 0.9233856E-01 |GRAD(Rho)| 0.3134092E-12 GRAD(Rho)x 0.2790687E-12 GRAD(Rho)y -0.8392931E-13 GRAD(Rho)z 0.1153339E-12 Laplacian 0.3573632E+00 (-1/4)Del**2(Rho)) -0.8934079E-01 Diamond 0.3987997E+00 Metallicity 0.3637547E+01 Ellipticity 0.8711511E-01 Gb(Abramov) 0.1137241E+00 Vb(Abramov) -0.1381074E+00 Hb(Abramov) -0.2438329E-01 Ex_ueg -0.3082449E-01 Ec_ueg -0.4863335E-02 Delta_ex -0.3409606E-01 Delta_ec 0.9973751E-02 Delta_et -0.1217257E+00 Pxc 0.6338138E+01 Qxc -0.3418580E+01 3,-1 42 3 -1 -0.431901 0.182425 0.970668 Rho 0.1395387E+00 |GRAD(Rho)| 0.7375311E-14 GRAD(Rho)x 0.7292437E-14 GRAD(Rho)y -0.1002319E-14 GRAD(Rho)z -0.4592700E-15 Laplacian 0.7446697E+00 (-1/4)Del**2(Rho)) -0.1861674E+00 Diamond 0.1677633E+01 Metallicity 0.3473821E+01 Ellipticity 0.2882435E-01 Gb(Abramov) 0.2318970E+00 Vb(Abramov) -0.2776266E+00 Hb(Abramov) -0.4572957E-01 Ex_ueg -0.5345374E-01 Ec_ueg -0.7777242E-02 Delta_ex -0.8179445E-01 Delta_ec 0.2499218E-01 Delta_et -0.3411647E+00 Pxc 0.6873096E+01 Qxc -0.3272801E+01 3,-1 43 3 -1 0.424481 0.784426 1.222455 Rho 0.1386334E+00 |GRAD(Rho)| 0.3659228E-12 GRAD(Rho)x -0.8057834E-13 GRAD(Rho)y -0.1509273E-12 GRAD(Rho)z 0.3234618E-12 Laplacian 0.7298081E+00 (-1/4)Del**2(Rho)) -0.1824520E+00 Diamond 0.1607956E+01 Metallicity 0.3506314E+01 Ellipticity 0.1496726E-01 Gb(Abramov) 0.2282570E+00 Vb(Abramov) -0.2740620E+00 Hb(Abramov) -0.4580500E-01 Ex_ueg -0.5299181E-01 Ec_ueg -0.7719905E-02 Delta_ex -0.7978410E-01 Delta_ec 0.2406605E-01 Delta_et -0.3273614E+00 Pxc 0.6864309E+01 Qxc -0.3315213E+01 3,-1 44 3 -1 1.747356 1.723144 -0.670398 Rho 0.6734117E-01 |GRAD(Rho)| 0.2263641E-15 GRAD(Rho)x -0.1216610E-15 GRAD(Rho)y 0.1876127E-15 GRAD(Rho)z -0.3522461E-16 Laplacian 0.2738141E+00 (-1/4)Del**2(Rho)) -0.6845352E-01 Diamond 0.2095294E+00 Metallicity 0.2805165E+01 Ellipticity 0.1938423E-01 Gb(Abramov) 0.7763959E-01 Vb(Abramov) -0.8682566E-01 Hb(Abramov) -0.9186067E-02 Ex_ueg -0.2023451E-01 Ec_ueg -0.3393761E-02 Delta_ex -0.2435501E-01 Delta_ec 0.8215628E-02 Delta_et -0.9349690E-01 Pxc 0.5962267E+01 Qxc -0.2964473E+01 3,-1 45 3 -1 3.624289 -0.479280 0.660027 Rho 0.2350930E+00 |GRAD(Rho)| 0.1309112E-13 GRAD(Rho)x -0.3749225E-14 GRAD(Rho)y 0.9153648E-15 GRAD(Rho)z -0.1250931E-13 Laplacian 0.8315732E+00 (-1/4)Del**2(Rho)) -0.2078933E+00 Diamond 0.2913102E+01 Metallicity 0.7420711E+01 Ellipticity 0.2331172E-01 Gb(Abramov) 0.3957149E+00 Vb(Abramov) -0.5835364E+00 Hb(Abramov) -0.1878216E+00 Ex_ueg -0.1071613E+00 Ec_ueg -0.1410057E-01 Delta_ex -0.1001733E+00 Delta_ec 0.1891508E-01 Delta_et -0.2636685E+00 Pxc 0.7599787E+01 Qxc -0.5295947E+01 3,-1 46 3 -1 -3.118162 1.223133 -0.198336 Rho 0.1487429E+00 |GRAD(Rho)| 0.3657405E-15 GRAD(Rho)x 0.1220947E-15 GRAD(Rho)y 0.2974102E-15 GRAD(Rho)z 0.1743736E-15 Laplacian 0.5501750E+00 (-1/4)Del**2(Rho)) -0.1375437E+00 Diamond 0.1112125E+01 Metallicity 0.5230052E+01 Ellipticity 0.6578564E-01 Gb(Abramov) 0.2115893E+00 Vb(Abramov) -0.2856349E+00 Hb(Abramov) -0.7404558E-01 Ex_ueg -0.5820586E-01 Ec_ueg -0.8363090E-02 Delta_ex -0.5904627E-01 Delta_ec 0.1413962E-01 Delta_et -0.1883494E+00 Pxc 0.6959851E+01 Qxc -0.4175946E+01 3,-1 47 3 -1 0.489765 -0.498847 3.249014 Rho 0.3359405E+00 |GRAD(Rho)| 0.4574662E-15 GRAD(Rho)x 0.4472139E-15 GRAD(Rho)y 0.9585067E-16 GRAD(Rho)z -0.9362255E-17 Laplacian -0.1777081E+01 (-1/4)Del**2(Rho)) 0.4442704E+00 Diamond 0.6460385E+01 Metallicity -0.6295203E+01 Ellipticity 0.5472918E-02 Gb(Abramov) 0.1699485E+00 Vb(Abramov) -0.7841673E+00 Hb(Abramov) -0.6142188E+00 Ex_ueg -0.1724785E+00 Ec_ueg -0.2132438E-01 Delta_ex 0.1807906E+00 Delta_ec 0.6125848E-01 Delta_et -0.1486214E+01 Pxc 0.8088323E+01 Qxc 0.2951275E+01 3,-1 48 3 -1 1.802662 -2.313423 -0.727166 Rho 0.1080103E+00 |GRAD(Rho)| 0.4322098E-13 GRAD(Rho)x -0.1047120E-13 GRAD(Rho)y -0.3722187E-13 GRAD(Rho)z 0.1931163E-13 Laplacian 0.4101572E+00 (-1/4)Del**2(Rho)) -0.1025393E+00 Diamond 0.5654095E+00 Metallicity 0.4115649E+01 Ellipticity 0.6499233E-01 Gb(Abramov) 0.1386955E+00 Vb(Abramov) -0.1748517E+00 Hb(Abramov) -0.3615619E-01 Ex_ueg -0.3799025E-01 Ec_ueg -0.5812793E-02 Delta_ex -0.4078526E-01 Delta_ec 0.1139738E-01 Delta_et -0.1439230E+00 Pxc 0.6535627E+01 Qxc -0.3578478E+01 3,-1 49 3 +1 -2.342496 0.682060 0.078914 Rho 0.3312500E-01 |GRAD(Rho)| 0.3980231E-15 GRAD(Rho)x -0.9093355E-16 GRAD(Rho)y 0.3874919E-15 GRAD(Rho)z 0.1878047E-17 Laplacian 0.1389799E+00 (-1/4)Del**2(Rho)) -0.3474498E-01 Diamond 0.2276967E-01 Metallicity 0.1694029E+01 Ellipticity -0.2353359E+01 Gb(Abramov) 0.3297316E-01 Vb(Abramov) -0.3120133E-01 Hb(Abramov) 0.1771827E-02 Ex_ueg -0.7857050E-02 Ec_ueg -0.1505896E-02 Delta_ex -0.9024837E-02 Delta_ec 0.1822979E-02 Delta_et -0.1720822E-01 Pxc 0.5217524E+01 Qxc -0.4950598E+01 3,+1 50 3 -1 -0.106876 -2.470692 -0.138217 Rho 0.1374768E+00 |GRAD(Rho)| 0.5041700E-13 GRAD(Rho)x 0.4535443E-13 GRAD(Rho)y -0.1520992E-13 GRAD(Rho)z -0.1592192E-13 Laplacian 0.5560791E+00 (-1/4)Del**2(Rho)) -0.1390198E+00 Diamond 0.1008492E+01 Metallicity 0.4537942E+01 Ellipticity 0.1036908E-01 Gb(Abramov) 0.1978238E+00 Vb(Abramov) -0.2566278E+00 Hb(Abramov) -0.5880403E-01 Ex_ueg -0.5240318E-01 Ec_ueg -0.7646734E-02 Delta_ex -0.5838761E-01 Delta_ec 0.1428695E-01 Delta_et -0.1875173E+00 Pxc 0.6853014E+01 Qxc -0.4086778E+01 3,-1 51 3 -1 -0.196213 2.602724 -0.604496 Rho 0.1349419E+00 |GRAD(Rho)| 0.4183937E-15 GRAD(Rho)x 0.4180006E-15 GRAD(Rho)y 0.1364401E-16 GRAD(Rho)z 0.1194316E-16 Laplacian 0.5435670E+00 (-1/4)Del**2(Rho)) -0.1358918E+00 Diamond 0.9680633E+00 Metallicity 0.4500610E+01 Ellipticity 0.1242258E-01 Gb(Abramov) 0.1925271E+00 Vb(Abramov) -0.2491625E+00 Hb(Abramov) -0.5663539E-01 Ex_ueg -0.5111882E-01 Ec_ueg -0.7486663E-02 Delta_ex -0.5686280E-01 Delta_ec 0.1411188E-01 Delta_et -0.1848579E+00 Pxc 0.6827984E+01 Qxc -0.4029427E+01 3,-1 52 3 -1 1.015954 -1.727652 0.054865 Rho 0.8623928E-01 |GRAD(Rho)| 0.1656541E-15 GRAD(Rho)x 0.3574310E-16 GRAD(Rho)y 0.1163891E-15 GRAD(Rho)z 0.1123267E-15 Laplacian 0.3344737E+00 (-1/4)Del**2(Rho)) -0.8361843E-01 Diamond 0.3420458E+00 Metallicity 0.3468111E+01 Ellipticity 0.9225262E-01 Gb(Abramov) 0.1040786E+00 Vb(Abramov) -0.1245388E+00 Hb(Abramov) -0.2046019E-01 Ex_ueg -0.2814007E-01 Ec_ueg -0.4499313E-02 Delta_ex -0.3138037E-01 Delta_ec 0.9412840E-02 Delta_et -0.1131888E+00 Pxc 0.6254304E+01 Qxc -0.3333784E+01 3,-1 53 3 -1 0.598942 -0.269968 0.996918 Rho 0.1363209E+00 |GRAD(Rho)| 0.4813512E-14 GRAD(Rho)x -0.3088914E-14 GRAD(Rho)y 0.3005567E-14 GRAD(Rho)z 0.2143612E-14 Laplacian 0.7161362E+00 (-1/4)Del**2(Rho)) -0.1790340E+00 Diamond 0.1561164E+01 Metallicity 0.3474468E+01 Ellipticity 0.4380946E-01 Gb(Abramov) 0.2230307E+00 Vb(Abramov) -0.2670274E+00 Hb(Abramov) -0.4399666E-01 Ex_ueg -0.5181653E-01 Ec_ueg -0.7573691E-02 Delta_ex -0.7815669E-01 Delta_ec 0.2400315E-01 Delta_et -0.3258842E+00 Pxc 0.6841648E+01 Qxc -0.3256102E+01 3,-1 54 3 -1 -1.959077 1.150941 0.304007 Rho 0.4545376E-01 |GRAD(Rho)| 0.3956606E-16 GRAD(Rho)x -0.1616584E-16 GRAD(Rho)y 0.3185098E-16 GRAD(Rho)z -0.1701922E-16 Laplacian 0.1858243E+00 (-1/4)Del**2(Rho)) -0.4645607E-01 Diamond 0.8386123E-01 Metallicity 0.2146811E+01 Ellipticity 0.4641858E-01 Gb(Abramov) 0.4759277E-01 Vb(Abramov) -0.4872948E-01 Hb(Abramov) -0.1136708E-02 Ex_ueg -0.1198059E-01 Ec_ueg -0.2165160E-02 Delta_ex -0.1498855E-01 Delta_ec 0.5637844E-02 Delta_et -0.5799791E-01 Pxc 0.5533351E+01 Qxc -0.2658560E+01 3,-1 55 3 -1 -3.028725 -0.356322 -0.317452 Rho 0.1168088E+00 |GRAD(Rho)| 0.2173863E-15 GRAD(Rho)x 0.8397485E-16 GRAD(Rho)y -0.1999811E-15 GRAD(Rho)z -0.1458083E-16 Laplacian 0.4385484E+00 (-1/4)Del**2(Rho)) -0.1096371E+00 Diamond 0.6644535E+00 Metallicity 0.4385864E+01 Ellipticity 0.5963144E-01 Gb(Abramov) 0.1532336E+00 Vb(Abramov) -0.1968301E+00 Hb(Abramov) -0.4359653E-01 Ex_ueg -0.4217152E-01 Ec_ueg -0.6354069E-02 Delta_ex -0.4442278E-01 Delta_ec 0.1197478E-01 Delta_et -0.1534363E+00 Pxc 0.6636932E+01 Qxc -0.3709695E+01 3,-1 56 3 -1 0.601413 -2.821720 -1.392214 Rho 0.2281734E+00 |GRAD(Rho)| 0.3216255E-15 GRAD(Rho)x -0.7307523E-16 GRAD(Rho)y 0.1064280E-15 GRAD(Rho)z 0.2945777E-15 Laplacian 0.8245257E+00 (-1/4)Del**2(Rho)) -0.2061314E+00 Diamond 0.2766700E+01 Metallicity 0.7120614E+01 Ellipticity 0.3350929E-01 Gb(Abramov) 0.3820514E+00 Vb(Abramov) -0.5579713E+00 Hb(Abramov) -0.1759199E+00 Ex_ueg -0.1029766E+00 Ec_ueg -0.1362541E-01 Delta_ex -0.9844592E-01 Delta_ec 0.1871625E-01 Delta_et -0.2596720E+00 Pxc 0.7557688E+01 Qxc -0.5259917E+01 3,-1 57 3 +1 2.020576 -1.358276 -0.179785 Rho 0.3683541E-01 |GRAD(Rho)| 0.8099825E-13 GRAD(Rho)x -0.7360381E-13 GRAD(Rho)y -0.2110750E-13 GRAD(Rho)z 0.2641343E-13 Laplacian 0.1618278E+00 (-1/4)Del**2(Rho)) -0.4045695E-01 Diamond 0.3812429E-01 Metallicity 0.1736477E+01 Ellipticity -0.1203116E+02 Gb(Abramov) 0.3868007E-01 Vb(Abramov) -0.3690318E-01 Hb(Abramov) 0.1776887E-02 Ex_ueg -0.9051885E-02 Ec_ueg -0.1701284E-02 Delta_ex -0.1130675E-01 Delta_ec 0.2978817E-02 Delta_et -0.2883578E-01 Pxc 0.5320621E+01 Qxc -0.3795718E+01 3,+1 58 3 -1 5.574327 -0.670570 -0.896925 Rho 0.3323767E+00 |GRAD(Rho)| 0.1732166E-14 GRAD(Rho)x -0.1001629E-14 GRAD(Rho)y -0.1408969E-14 GRAD(Rho)z -0.1093007E-15 Laplacian -0.1742237E+01 (-1/4)Del**2(Rho)) 0.4355592E+00 Diamond 0.6339445E+01 Metallicity -0.6307979E+01 Ellipticity 0.1309737E-02 Gb(Abramov) 0.1675436E+00 Vb(Abramov) -0.7706464E+00 Hb(Abramov) -0.6031028E+00 Ex_ueg -0.1700431E+00 Ec_ueg -0.2105946E-01 Delta_ex 0.1762121E+00 Delta_ec 0.6058467E-01 Delta_et -0.1461457E+01 Pxc 0.8074430E+01 Qxc 0.2908527E+01 3,-1 59 3 -1 -3.147763 -1.696473 0.396920 Rho 0.2293072E+00 |GRAD(Rho)| 0.7245551E-15 GRAD(Rho)x 0.4942878E-15 GRAD(Rho)y 0.1914701E-15 GRAD(Rho)z -0.4939625E-15 Laplacian 0.8100134E+00 (-1/4)Del**2(Rho)) -0.2025034E+00 Diamond 0.2741691E+01 Metallicity 0.7308312E+01 Ellipticity 0.2869376E-01 Gb(Abramov) 0.3816619E+00 Vb(Abramov) -0.5608203E+00 Hb(Abramov) -0.1791585E+00 Ex_ueg -0.1036594E+00 Ec_ueg -0.1370308E-01 Delta_ex -0.9687956E-01 Delta_ec 0.1843564E-01 Delta_et -0.2561533E+00 Pxc 0.7564676E+01 Qxc -0.5255014E+01 3,-1 60 3 -1 2.963946 0.432635 -0.424082 Rho 0.1922823E+00 |GRAD(Rho)| 0.1052553E-14 GRAD(Rho)x 0.8409343E-15 GRAD(Rho)y 0.3554015E-15 GRAD(Rho)z -0.5238187E-15 Laplacian 0.7442748E+00 (-1/4)Del**2(Rho)) -0.1860687E+00 Diamond 0.1989435E+01 Metallicity 0.5930782E+01 Ellipticity 0.3016013E-01 Gb(Abramov) 0.3079680E+00 Vb(Abramov) -0.4298672E+00 Hb(Abramov) -0.1218993E+00 Ex_ueg -0.8196670E-01 Ec_ueg -0.1120321E-01 Delta_ex -0.8473629E-01 Delta_ec 0.1716152E-01 Delta_et -0.2333470E+00 Pxc 0.7316356E+01 Qxc -0.4937575E+01 3,-1 61 3 -1 -2.692320 -1.590035 -1.045312 Rho 0.2276146E+00 |GRAD(Rho)| 0.1575441E-13 GRAD(Rho)x -0.1186793E-13 GRAD(Rho)y 0.4784774E-14 GRAD(Rho)z -0.9190186E-14 Laplacian 0.8203343E+00 (-1/4)Del**2(Rho)) -0.2050836E+00 Diamond 0.2744953E+01 Metallicity 0.7127807E+01 Ellipticity 0.3489964E-01 Gb(Abramov) 0.3803551E+00 Vb(Abramov) -0.5556266E+00 Hb(Abramov) -0.1752715E+00 Ex_ueg -0.1026405E+00 Ec_ueg -0.1358715E-01 Delta_ex -0.9788570E-01 Delta_ec 0.1863858E-01 Delta_et -0.2585787E+00 Pxc 0.7554230E+01 Qxc -0.5251777E+01 3,-1 62 3 -1 1.032792 -3.475353 -0.100959 Rho 0.2299154E+00 |GRAD(Rho)| 0.1118272E-11 GRAD(Rho)x -0.5299298E-13 GRAD(Rho)y -0.1071708E-11 GRAD(Rho)z -0.3149048E-12 Laplacian 0.8077599E+00 (-1/4)Del**2(Rho)) -0.2019400E+00 Diamond 0.2744693E+01 Metallicity 0.7361128E+01 Ellipticity 0.2503500E-01 Gb(Abramov) 0.3823777E+00 Vb(Abramov) -0.5628153E+00 Hb(Abramov) -0.1804377E+00 Ex_ueg -0.1040262E+00 Ec_ueg -0.1374478E-01 Delta_ex -0.9668711E-01 Delta_ec 0.1838948E-01 Delta_et -0.2556262E+00 Pxc 0.7568411E+01 Qxc -0.5257739E+01 3,-1 63 3 -1 0.069969 -0.007460 1.959173 Rho 0.1418594E+00 |GRAD(Rho)| 0.3444459E-15 GRAD(Rho)x -0.4499274E-16 GRAD(Rho)y -0.5526503E-16 GRAD(Rho)z 0.3369932E-15 Laplacian 0.7411709E+00 (-1/4)Del**2(Rho)) -0.1852927E+00 Diamond 0.1722215E+01 Metallicity 0.3587496E+01 Ellipticity 0.8962166E-01 Gb(Abramov) 0.2343180E+00 Vb(Abramov) -0.2833432E+00 Hb(Abramov) -0.4902525E-01 Ex_ueg -0.5464231E-01 Ec_ueg -0.7924450E-02 Delta_ex -0.8192255E-01 Delta_ec 0.2515039E-01 Delta_et -0.3450567E+00 Pxc 0.6895408E+01 Qxc -0.3257307E+01 3,-1 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 30 31 28 62 50 56 52 48 44 60 35 51 33 34 41 54 42 40 55 59 61 29 31 46 45 37 36 39 53 63 43 47 58 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 27 26 1.735871 1.734477 1.925529 1.737016 2.126230 2.033931 2.209001 1.794775 1.733589 1.932601 1.738768 1.982743 2.097954 2.391312 1.648353 1.961606 2.003743 1.735436 1.738150 1.739431 1.929750 1.906176 1.725895 2.295427 1.883652 1.910970 1.658314 1.646716 1.654109 0.976284 0.980336 1.735931 1.734530 1.926253 1.737048 2.126764 2.034676 2.209409 1.795363 1.733657 1.933274 1.738850 1.983532 2.098535 2.391990 1.648567 1.962352 2.004773 1.735469 1.738179 1.739449 1.930289 1.906679 1.725933 2.296012 1.884169 1.912346 1.658410 1.647703 1.654234 0.976546 0.980541 21 22 23 21 25 24 25 23 21 23 22 23 25 27 21 23 23 21 20 21 23 23 21 27 23 26 21 20 23 21 20 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 O Mo O Mo O O O Mo O Mo O Mo O O Si O O O O O O O O O O H H -0.7311 2.2059 -0.8798 2.1414 -0.7223 -1.1172 -0.7148 2.2042 -0.7218 2.2395 -0.7039 2.4008 -0.9499 -0.7108 2.0054 -0.9513 -0.9375 -1.1096 -0.7250 -0.7137 -0.9311 -0.7097 -0.7793 -0.7308 -0.9658 0.3089 0.2992 1.9785 1.9839 1.9555 2.0039 1.9776 1.8952 1.9799 1.9873 1.9747 1.9613 1.9840 1.9315 1.9380 1.9784 2.3323 1.9390 1.9441 1.8948 1.9769 1.9775 1.9460 1.9798 1.8556 1.8827 1.9157 0.5909 0.6013 4.7198 6.1302 4.8945 6.1588 4.7115 5.1943 4.7016 6.1335 4.7149 6.1209 4.6850 6.0916 4.9845 4.6994 7.0598 4.9854 4.9642 5.1868 4.7149 4.7034 4.9555 4.6971 4.8929 4.8179 5.0186 0.1002 0.0994 0.0328 3.6800 0.0298 3.6959 0.0333 0.0276 0.0333 3.6751 0.0321 3.6782 0.0349 3.5761 0.0275 0.0329 0.6026 0.0269 0.0292 0.0280 0.0331 0.0328 0.0296 0.0329 0.0308 0.0302 0.0315 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 O Mo O Mo O O O Mo O Mo O Mo O O Si O O O O O O O O O O H H -1.008720 3.105401 -1.139927 3.113322 -0.996844 -1.185370 -0.985270 3.109965 -0.999833 3.100834 -0.967416 3.136526 -1.221612 -0.993929 1.785748 -1.225779 -1.196402 -1.171340 -1.000588 -0.995256 -1.185751 -1.000724 -0.568646 -0.684130 -1.066089 0.124698 0.117133 -0.766837 2.321572 -0.886005 2.347944 -0.751715 -0.960332 -0.730672 2.326947 -0.769808 2.326138 -0.717202 2.300143 -0.948213 -0.762184 1.402634 -0.965655 -0.972003 -0.937288 -0.757494 -0.764429 -0.950203 -0.780848 -0.738737 -0.801922 -0.903135 0.420123 0.419181 -0.787723 2.465399 -1.012509 2.403367 -0.787988 -1.005239 -0.689150 2.480328 -0.750767 2.399792 -0.803066 2.644625 -1.074367 -0.760417 1.508563 -1.064245 -1.024327 -0.993837 -0.782236 -0.778920 -1.065592 -0.837728 -0.716988 -0.820678 -0.945060 0.399452 0.399309 11.56010657 -0.91474534 4.94998010 12.60853386 -1.78834544 1.79056770 7.91048427 -29.55857285 -6.28503346 31.34691829 -156.2088 199.6673 -85.5794 -168.6842 -6.4484 -217.2535 Mar04-2024 09:43:42 Nodes: 1 Procs: 1 Mar04-2024 09:43:42 Nodes: 1 Procs: 1 0 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Mar04-2024 09:43:43 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 09:43:44 Nodes: 1 Procs: 1 Mar04-2024 09:43:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 09:43:45 Nodes: 1 Procs: 1 Mar04-2024 09:43:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 09:43:47 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -7.94600404 -7.97422378 -7.97773018 -7.98108766 -7.98209020 -7.98250527 -7.98295230 -7.98341373 -7.98354353 -7.98368810 -7.98373578 -7.98378118 -7.98381709 -7.98388501 -7.98392406 -7.98389706 -7.98392186 -7.98392517 -7.98391905 -7.98386533 -7.98389744 -7.98391743 -7.98393877 -7.98383347 -7.98391283 -7.98392045 -7.98391774 GEOMETRY CONVERGED