ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 16:17:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 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 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 16:17:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 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 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 0 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:19 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 16:17:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.82 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 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 0 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:19 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 16:17:19 Nodes: 1 Procs: 1 Mar04-2024 16:17:20 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 16:17:21 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 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 0 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:19 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 16:17:19 Nodes: 1 Procs: 1 Mar04-2024 16:17:20 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 16:17:21 Nodes: 1 Procs: 1 Mar04-2024 16:17:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 16:17:22 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 955.7123000000006 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-0.651121 -1.133702 1.578321 1.305299 -2.822891 -4.048526 -0.568046 -4.178705 0.929945 -1.404790 2.376848 1.429723 1.419093 1.853792 3.088281 -1.925368 -0.338247 3.803831 -3.432494 -1.556777 1.919987 -1.784354 -1.000115 -1.295496 3.898197 2.720833 0.318722 3.938426 -1.429210 -2.429808 1.219499 3.096186 3.890270 0.410074 -0.299493 -3.910330 3.301333 3.924016 -0.907054 1.690997 -0.266308 0.525343 0.357189 -1.591652 2.259920 0.775408 1 3 -3 -0.207892 -2.275272 2.702746 Rho 0.1240650E+06 3,-3 2 3 -3 0.165300 2.386152 -2.549004 Rho 0.1240650E+06 3,-3 3 3 -3 2.628656 2.354341 -0.268954 Rho 0.1240649E+06 3,-3 4 3 -3 -1.819690 -2.623789 -0.646946 Rho 0.1240650E+06 3,-3 5 3 -3 -2.671223 0.325674 -2.020284 Rho 0.1240649E+06 3,-3 6 3 -3 2.437810 -0.268350 2.324184 Rho 0.1240649E+06 3,-3 7 3 -3 1.669289 -2.035496 2.883596 Rho 0.3190700E+03 3,-3 8 3 -3 0.534820 1.177493 -3.736170 Rho 0.3194491E+03 3,-3 9 3 -3 -2.746053 0.326668 -3.759756 Rho 0.3194351E+03 3,-3 10 3 -3 4.055239 1.581795 -0.886892 Rho 0.3194418E+03 3,-3 11 3 -3 -2.956566 -1.621939 -1.833321 Rho 0.3190595E+03 3,-3 12 3 -3 -0.388589 -3.120602 -1.493413 Rho 0.3194386E+03 3,-3 13 3 -3 0.534623 -0.484211 1.388087 Rho 0.3186555E+03 3,-3 14 3 -3 -1.260024 -0.398266 -0.597373 Rho 0.3186685E+03 3,-3 15 3 -3 0.778618 1.335041 -0.651121 Rho 0.3186853E+03 3,-3 16 3 -3 -1.133702 1.578321 1.305299 Rho 0.3185701E+03 3,-3 17 3 -3 -2.822891 -4.048526 -0.568046 Rho 0.3194180E+03 3,-3 18 3 -3 -4.178705 0.929945 -1.404790 Rho 0.3194383E+03 3,-3 19 3 -3 2.376848 1.429723 1.419093 Rho 0.3189403E+03 3,-3 20 3 -3 1.853792 3.088281 -1.925368 Rho 0.3190589E+03 3,-3 21 3 -3 -0.338247 3.803831 -3.432494 Rho 0.3194162E+03 3,-3 22 3 -3 -1.556777 1.919987 -1.784354 Rho 0.3189786E+03 3,-3 23 3 -3 -1.000115 -1.295496 3.898197 Rho 0.3194358E+03 3,-3 24 3 -3 2.720833 0.318722 3.938426 Rho 0.3194289E+03 3,-3 25 3 -3 -1.429210 -2.429808 1.219499 Rho 0.3189045E+03 3,-3 26 3 -3 3.096186 3.890270 0.410074 Rho 0.3194212E+03 3,-3 27 3 -3 -0.299493 -3.910330 3.301333 Rho 0.3194171E+03 3,-3 28 3 -3 3.924016 -0.907054 1.690997 Rho 0.3194429E+03 3,-3 29 3 -3 -0.266308 0.525343 0.357189 Rho 0.1943359E+04 3,-3 30 3 -3 -1.591652 2.259920 0.775408 Rho 0.4640790E+00 3,-3 31 3 -1 -1.929746 -0.032369 -1.277145 Rho 0.8589641E-01 |GRAD(Rho)| 0.3051350E-15 GRAD(Rho)x 0.2334253E-15 GRAD(Rho)y -0.9367422E-16 GRAD(Rho)z 0.1727575E-15 Laplacian 0.3295934E+00 (-1/4)Del**2(Rho)) -0.8239835E-01 Diamond 0.3338044E+00 Metallicity 0.3496173E+01 Ellipticity 0.8210947E-01 Gb(Abramov) 0.1029454E+00 Vb(Abramov) -0.1234924E+00 Hb(Abramov) -0.2054704E-01 Ex_ueg -0.2799100E-01 Ec_ueg -0.4478947E-02 Delta_ex -0.3086010E-01 Delta_ec 0.9222402E-02 Delta_et -0.1107466E+00 Pxc 0.6249459E+01 Qxc -0.3346210E+01 3,-1 32 3 +1 -0.753470 -1.144967 0.727753 Rho 0.1058732E-01 |GRAD(Rho)| 0.1756732E-16 GRAD(Rho)x -0.6489674E-17 GRAD(Rho)y 0.1290463E-16 GRAD(Rho)z -0.9998271E-17 Laplacian 0.4607510E-01 (-1/4)Del**2(Rho)) -0.1151878E-01 Diamond 0.1568526E-02 Metallicity 0.7634670E+00 Ellipticity -0.1366601E+01 Gb(Abramov) 0.9144885E-02 Vb(Abramov) -0.6770994E-02 Hb(Abramov) 0.2373891E-02 Ex_ueg -0.1716985E-02 Ec_ueg -0.3947539E-03 Delta_ex -0.2196133E-02 Delta_ec 0.6062343E-03 Delta_et -0.4401140E-02 Pxc 0.4349507E+01 Qxc -0.3622581E+01 3,+1 33 3 -1 -0.679099 0.147578 -0.038796 Rho 0.1363179E+00 |GRAD(Rho)| 0.2273030E-15 GRAD(Rho)x -0.2062954E-15 GRAD(Rho)y -0.8451608E-16 GRAD(Rho)z -0.4433825E-16 Laplacian 0.7080486E+00 (-1/4)Del**2(Rho)) -0.1770121E+00 Diamond 0.1543497E+01 Metallicity 0.3514026E+01 Ellipticity 0.3999572E-01 Gb(Abramov) 0.2216790E+00 Vb(Abramov) -0.2663458E+00 Hb(Abramov) -0.4466683E-01 Ex_ueg -0.5181501E-01 Ec_ueg -0.7573502E-02 Delta_ex -0.7727370E-01 Delta_ec 0.2373227E-01 Delta_et -0.3222053E+00 Pxc 0.6841618E+01 Qxc -0.3256060E+01 3,-1 34 3 -1 0.167356 0.863163 -0.054102 Rho 0.1351131E+00 |GRAD(Rho)| 0.1631492E-12 GRAD(Rho)x -0.1027478E-12 GRAD(Rho)y -0.7626673E-13 GRAD(Rho)z 0.1012123E-12 Laplacian 0.6985699E+00 (-1/4)Del**2(Rho)) -0.1746425E+00 Diamond 0.1507340E+01 Metallicity 0.3509396E+01 Ellipticity 0.3905678E-01 Gb(Abramov) 0.2185766E+00 Vb(Abramov) -0.2625107E+00 Hb(Abramov) -0.4393412E-01 Ex_ueg -0.5120531E-01 Ec_ueg -0.7497461E-02 Delta_ex -0.7609265E-01 Delta_ec 0.2347323E-01 Delta_et -0.3181354E+00 Pxc 0.6829687E+01 Qxc -0.3241678E+01 3,-1 35 3 +1 -0.771760 1.118876 -0.894223 Rho 0.1601761E-01 |GRAD(Rho)| 0.1112742E-13 GRAD(Rho)x 0.9083991E-14 GRAD(Rho)y 0.3693901E-14 GRAD(Rho)z 0.5258868E-14 Laplacian 0.6178608E-01 (-1/4)Del**2(Rho)) -0.1544652E-01 Diamond 0.3309566E-02 Metallicity 0.1135147E+01 Ellipticity -0.1547295E+01 Gb(Abramov) 0.1322003E-01 Vb(Abramov) -0.1099353E-01 Hb(Abramov) 0.2226494E-02 Ex_ueg -0.2982054E-02 Ec_ueg -0.6480737E-03 Delta_ex -0.3206952E-02 Delta_ec 0.6712404E-03 Delta_et -0.5477903E-02 Pxc 0.4601411E+01 Qxc -0.4777651E+01 3,+1 36 3 -1 0.363327 1.739630 -3.185980 Rho 0.2299050E+00 |GRAD(Rho)| 0.9093219E-16 GRAD(Rho)x 0.1070650E-17 GRAD(Rho)y 0.8245358E-16 GRAD(Rho)z 0.3832655E-16 Laplacian 0.8094046E+00 (-1/4)Del**2(Rho)) -0.2023512E+00 Diamond 0.2754735E+01 Metallicity 0.7345616E+01 Ellipticity 0.6727512E-02 Gb(Abramov) 0.3826331E+00 Vb(Abramov) -0.5629150E+00 Hb(Abramov) -0.1802819E+00 Ex_ueg -0.1040199E+00 Ec_ueg -0.1374407E-01 Delta_ex -0.9690879E-01 Delta_ec 0.1847350E-01 Delta_et -0.2569837E+00 Pxc 0.7568347E+01 Qxc -0.5245829E+01 3,-1 37 3 -1 0.463400 1.840017 -1.560280 Rho 0.6373300E-01 |GRAD(Rho)| 0.3789638E-15 GRAD(Rho)x 0.2132604E-15 GRAD(Rho)y 0.1520424E-17 GRAD(Rho)z 0.3132590E-15 Laplacian 0.2530838E+00 (-1/4)Del**2(Rho)) -0.6327096E-01 Diamond 0.1767333E+00 Metallicity 0.2768786E+01 Ellipticity 0.2528176E-01 Gb(Abramov) 0.7137793E-01 Vb(Abramov) -0.7948490E-01 Hb(Abramov) -0.8106974E-02 Ex_ueg -0.1880201E-01 Ec_ueg -0.3186977E-02 Delta_ex -0.2210324E-01 Delta_ec 0.7431825E-02 Delta_et -0.8333652E-01 Pxc 0.5899637E+01 Qxc -0.2974134E+01 3,-1 38 3 +1 1.202864 0.843964 0.798427 Rho 0.1429091E-01 |GRAD(Rho)| 0.8169909E-17 GRAD(Rho)x 0.5217809E-17 GRAD(Rho)y -0.1717425E-18 GRAD(Rho)z 0.6284296E-17 Laplacian 0.5895627E-01 (-1/4)Del**2(Rho)) -0.1473907E-01 Diamond 0.2834586E-02 Metallicity 0.9836710E+00 Ellipticity -0.1472762E+01 Gb(Abramov) 0.1224244E-01 Vb(Abramov) -0.9745821E-02 Hb(Abramov) 0.2496624E-02 Ex_ueg -0.2561327E-02 Ec_ueg -0.5663322E-03 Delta_ex -0.2997037E-02 Delta_ec 0.6964328E-03 Delta_et -0.5495449E-02 Pxc 0.4522659E+01 Qxc -0.4303412E+01 3,+1 39 3 +1 1.167966 2.202068 -1.383249 Rho 0.3693068E-01 |GRAD(Rho)| 0.4202383E-15 GRAD(Rho)x -0.2151957E-15 GRAD(Rho)y 0.1158356E-15 GRAD(Rho)z -0.3418672E-15 Laplacian 0.1583203E+00 (-1/4)Del**2(Rho)) -0.3958008E-01 Diamond 0.3427549E-01 Metallicity 0.1782605E+01 Ellipticity -0.4371436E+01 Gb(Abramov) 0.3814600E-01 Vb(Abramov) -0.3671192E-01 Hb(Abramov) 0.1434082E-02 Ex_ueg -0.9083113E-02 Ec_ueg -0.1706337E-02 Delta_ex -0.1086571E-01 Delta_ec 0.2550575E-02 Delta_et -0.2466777E-01 Pxc 0.5323166E+01 Qxc -0.4260103E+01 3,+1 40 3 -1 1.054749 2.744716 -2.203715 Rho 0.1402587E+00 |GRAD(Rho)| 0.3863816E-13 GRAD(Rho)x 0.2411657E-13 GRAD(Rho)y -0.1708079E-13 GRAD(Rho)z 0.2489066E-13 Laplacian 0.5141670E+00 (-1/4)Del**2(Rho)) -0.1285418E+00 Diamond 0.9729615E+00 Metallicity 0.5074486E+01 Ellipticity 0.7116213E-01 Gb(Abramov) 0.1944084E+00 Vb(Abramov) -0.2602750E+00 Hb(Abramov) -0.6586663E-01 Ex_ueg -0.5382179E-01 Ec_ueg -0.7822877E-02 Delta_ex -0.5444471E-01 Delta_ec 0.1349129E-01 Delta_et -0.1783354E+00 Pxc 0.6880051E+01 Qxc -0.4035545E+01 3,-1 41 3 -1 2.587847 0.045510 3.189027 Rho 0.2261752E+00 |GRAD(Rho)| 0.4675117E-15 GRAD(Rho)x -0.4064403E-16 GRAD(Rho)y 0.2125036E-15 GRAD(Rho)z 0.4144363E-15 Laplacian 0.8051677E+00 (-1/4)Del**2(Rho)) -0.2012919E+00 Diamond 0.2676146E+01 Metallicity 0.7185690E+01 Ellipticity 0.2865927E-01 Gb(Abramov) 0.3752648E+00 Vb(Abramov) -0.5492378E+00 Hb(Abramov) -0.1739729E+00 Ex_ueg -0.1017759E+00 Ec_ueg -0.1348868E-01 Delta_ex -0.9593222E-01 Delta_ec 0.1835229E-01 Delta_et -0.2546207E+00 Pxc 0.7545283E+01 Qxc -0.5227261E+01 3,-1 42 3 -1 2.398869 0.617883 1.828410 Rho 0.1363409E+00 |GRAD(Rho)| 0.6464283E-14 GRAD(Rho)x 0.1015545E-14 GRAD(Rho)y -0.3146802E-14 GRAD(Rho)z 0.5554571E-14 Laplacian 0.5647084E+00 (-1/4)Del**2(Rho)) -0.1411771E+00 Diamond 0.1016514E+01 Metallicity 0.4407232E+01 Ellipticity 0.2365899E-02 Gb(Abramov) 0.1978181E+00 Vb(Abramov) -0.2544591E+00 Hb(Abramov) -0.5664100E-01 Ex_ueg -0.5182667E-01 Ec_ueg -0.7574955E-02 Delta_ex -0.5920275E-01 Delta_ec 0.1458907E-01 Delta_et -0.1913440E+00 Pxc 0.6841845E+01 Qxc -0.4058022E+01 3,-1 43 3 +1 -2.021069 -1.199324 -1.091806 Rho 0.3553787E-01 |GRAD(Rho)| 0.6003707E-15 GRAD(Rho)x -0.1524785E-16 GRAD(Rho)y -0.5907135E-15 GRAD(Rho)z 0.1061604E-15 Laplacian 0.1512726E+00 (-1/4)Del**2(Rho)) -0.3781816E-01 Diamond 0.2926352E-01 Metallicity 0.1749868E+01 Ellipticity -0.3037700E+01 Gb(Abramov) 0.3624157E-01 Vb(Abramov) -0.3466498E-01 Hb(Abramov) 0.1576591E-02 Ex_ueg -0.8629262E-02 Ec_ueg -0.1632638E-02 Delta_ex -0.1015106E-01 Delta_ec 0.2219587E-02 Delta_et -0.2126896E-01 Pxc 0.5285471E+01 Qxc -0.4573398E+01 3,+1 44 3 -1 -2.798486 -0.700209 -1.907316 Rho 0.1251130E+00 |GRAD(Rho)| 0.3371373E-15 GRAD(Rho)x -0.3086080E-16 GRAD(Rho)y -0.3253284E-15 GRAD(Rho)z 0.8288895E-16 Laplacian 0.4665355E+00 (-1/4)Del**2(Rho)) -0.1166339E+00 Diamond 0.7695467E+00 Metallicity 0.4622736E+01 Ellipticity 0.6324049E-01 Gb(Abramov) 0.1676172E+00 Vb(Abramov) -0.2186005E+00 Hb(Abramov) -0.5098331E-01 Ex_ueg -0.4621556E-01 Ec_ueg -0.6869983E-02 Delta_ex -0.4805986E-01 Delta_ec 0.1257878E-01 Delta_et -0.1632047E+00 Pxc 0.6727172E+01 Qxc -0.3820708E+01 3,-1 45 3 -1 -2.708607 0.324410 -2.951645 Rho 0.2257580E+00 |GRAD(Rho)| 0.1134208E-14 GRAD(Rho)x 0.2798936E-16 GRAD(Rho)y -0.2847513E-17 GRAD(Rho)z 0.1133859E-14 Laplacian 0.8209914E+00 (-1/4)Del**2(Rho)) -0.2052479E+00 Diamond 0.2712783E+01 Metallicity 0.7025543E+01 Ellipticity 0.3302475E-01 Gb(Abramov) 0.3771615E+00 Vb(Abramov) -0.5490751E+00 Hb(Abramov) -0.1719136E+00 Ex_ueg -0.1015257E+00 Ec_ueg -0.1346016E-01 Delta_ex -0.9771363E-01 Delta_ec 0.1862074E-01 Delta_et -0.2579075E+00 Pxc 0.7542679E+01 Qxc -0.5247571E+01 3,-1 46 3 -1 -2.066680 1.153127 -1.899597 Rho 0.1271433E+00 |GRAD(Rho)| 0.4522358E-13 GRAD(Rho)x -0.3150550E-13 GRAD(Rho)y -0.3184985E-13 GRAD(Rho)z -0.6177599E-14 Laplacian 0.5051207E+00 (-1/4)Del**2(Rho)) -0.1262802E+00 Diamond 0.8355674E+00 Metallicity 0.4385717E+01 Ellipticity 0.1039301E-01 Gb(Abramov) 0.1764916E+00 Vb(Abramov) -0.2267031E+00 Hb(Abramov) -0.5021145E-01 Ex_ueg -0.4721824E-01 Ec_ueg -0.6996842E-02 Delta_ex -0.5206279E-01 Delta_ec 0.1325946E-01 Delta_et -0.1719626E+00 Pxc 0.6748507E+01 Qxc -0.3926464E+01 3,-1 47 3 -1 -1.053586 -2.890730 -1.100926 Rho 0.2293010E+00 |GRAD(Rho)| 0.3847260E-10 GRAD(Rho)x -0.3171860E-10 GRAD(Rho)y 0.1101162E-10 GRAD(Rho)z 0.1878337E-10 Laplacian 0.8041058E+00 (-1/4)Del**2(Rho)) -0.2010264E+00 Diamond 0.2731799E+01 Metallicity 0.7361674E+01 Ellipticity 0.1650662E-03 Gb(Abramov) 0.3806661E+00 Vb(Abramov) -0.5603058E+00 Hb(Abramov) -0.1796397E+00 Ex_ueg -0.1036557E+00 Ec_ueg -0.1370266E-01 Delta_ex -0.9622998E-01 Delta_ec 0.1840427E-01 Delta_et -0.2561388E+00 Pxc 0.7564638E+01 Qxc -0.5228677E+01 3,-1 48 3 -1 -2.412415 -2.078632 -1.265573 Rho 0.1427209E+00 |GRAD(Rho)| 0.2667509E-15 GRAD(Rho)x 0.8441869E-16 GRAD(Rho)y 0.1626981E-15 GRAD(Rho)z 0.1938011E-15 Laplacian 0.5234443E+00 (-1/4)Del**2(Rho)) -0.1308611E+00 Diamond 0.1011030E+01 Metallicity 0.5131238E+01 Ellipticity 0.6852209E-01 Gb(Abramov) 0.1991539E+00 Vb(Abramov) -0.2674468E+00 Hb(Abramov) -0.6829286E-01 Ex_ueg -0.5508525E-01 Ec_ueg -0.7979189E-02 Delta_ex -0.5565760E-01 Delta_ec 0.1366909E-01 Delta_et -0.1811504E+00 Pxc 0.6903614E+01 Qxc -0.4071786E+01 3,-1 49 3 -1 -0.103563 3.145527 -3.018579 Rho 0.2230281E+00 |GRAD(Rho)| 0.7030465E-13 GRAD(Rho)x 0.1247049E-13 GRAD(Rho)y -0.6414205E-13 GRAD(Rho)z 0.2594279E-13 Laplacian 0.8319463E+00 (-1/4)Del**2(Rho)) -0.2079866E+00 Diamond 0.2685798E+01 Metallicity 0.6793872E+01 Ellipticity 0.2770818E-01 Gb(Abramov) 0.3741634E+00 Vb(Abramov) -0.5403402E+00 Hb(Abramov) -0.1661768E+00 Ex_ueg -0.9989213E-01 Ec_ueg -0.1327379E-01 Delta_ex -0.9856975E-01 Delta_ec 0.1869140E-01 Delta_et -0.2577422E+00 Pxc 0.7525515E+01 Qxc -0.5273534E+01 3,-1 50 3 -1 1.449106 -0.360459 1.829505 Rho 0.8497218E-01 |GRAD(Rho)| 0.6600058E-16 GRAD(Rho)x 0.8768485E-17 GRAD(Rho)y -0.1574020E-16 GRAD(Rho)z 0.6349359E-16 Laplacian 0.3277699E+00 (-1/4)Del**2(Rho)) -0.8194248E-01 Diamond 0.3274615E+00 Metallicity 0.3452804E+01 Ellipticity 0.8169096E-01 Gb(Abramov) 0.1017836E+00 Vb(Abramov) -0.1216246E+00 Hb(Abramov) -0.1984107E-01 Ex_ueg -0.2759015E-01 Ec_ueg -0.4424103E-02 Delta_ex -0.3060941E-01 Delta_ec 0.9185745E-02 Delta_et -0.1100464E+00 Pxc 0.6236327E+01 Qxc -0.3332273E+01 3,-1 51 3 -1 2.009158 -1.187865 2.608298 Rho 0.1164407E+00 |GRAD(Rho)| 0.3415469E-12 GRAD(Rho)x -0.2143737E-12 GRAD(Rho)y -0.2368369E-12 GRAD(Rho)z 0.1208571E-12 Laplacian 0.4375918E+00 (-1/4)Del**2(Rho)) -0.1093980E+00 Diamond 0.6606271E+00 Metallicity 0.4372389E+01 Ellipticity 0.5421461E-01 Gb(Abramov) 0.1526537E+00 Vb(Abramov) -0.1959095E+00 Hb(Abramov) -0.4325575E-01 Ex_ueg -0.4199442E-01 Ec_ueg -0.6331311E-02 Delta_ex -0.4429466E-01 Delta_ec 0.1196072E-01 Delta_et -0.1531740E+00 Pxc 0.6632816E+01 Qxc -0.3703344E+01 3,-1 52 3 +1 0.849986 -1.348850 2.183088 Rho 0.3464765E-01 |GRAD(Rho)| 0.1820017E-13 GRAD(Rho)x -0.1050721E-13 GRAD(Rho)y -0.1185645E-13 GRAD(Rho)z 0.8959314E-14 Laplacian 0.1465366E+00 (-1/4)Del**2(Rho)) -0.3663415E-01 Diamond 0.2704832E-01 Metallicity 0.1731636E+01 Ellipticity -0.2933390E+01 Gb(Abramov) 0.3499561E-01 Vb(Abramov) -0.3335706E-01 Hb(Abramov) 0.1638548E-02 Ex_ueg -0.8342254E-02 Ec_ueg -0.1585737E-02 Delta_ex -0.9741628E-02 Delta_ec 0.2109825E-02 Delta_et -0.2010670E-01 Pxc 0.5260806E+01 Qxc -0.4617269E+01 3,+1 53 3 -1 3.233229 -0.611532 1.984390 Rho 0.2281117E+00 |GRAD(Rho)| 0.9062898E-14 GRAD(Rho)x -0.7643137E-14 GRAD(Rho)y 0.3364035E-14 GRAD(Rho)z 0.3521624E-14 Laplacian 0.8143149E+00 (-1/4)Del**2(Rho)) -0.2035787E+00 Diamond 0.2738693E+01 Metallicity 0.7206651E+01 Ellipticity 0.2785006E-01 Gb(Abramov) 0.3802393E+00 Vb(Abramov) -0.5568998E+00 Hb(Abramov) -0.1766606E+00 Ex_ueg -0.1029395E+00 Ec_ueg -0.1362118E-01 Delta_ex -0.9726065E-01 Delta_ec 0.1855857E-01 Delta_et -0.2577776E+00 Pxc 0.7557306E+01 Qxc -0.5240741E+01 3,-1 54 3 -1 -2.357478 -3.383482 -0.604795 Rho 0.2230152E+00 |GRAD(Rho)| 0.1689340E-15 GRAD(Rho)x -0.6179952E-16 GRAD(Rho)y -0.1513004E-15 GRAD(Rho)z 0.4275145E-16 Laplacian 0.8375070E+00 (-1/4)Del**2(Rho)) -0.2093767E+00 Diamond 0.2697051E+01 Metallicity 0.6748111E+01 Ellipticity 0.2344874E-01 Gb(Abramov) 0.3750674E+00 Vb(Abramov) -0.5407580E+00 Hb(Abramov) -0.1656907E+00 Ex_ueg -0.9988441E-01 Ec_ueg -0.1327291E-01 Delta_ex -0.9918888E-01 Delta_ec 0.1874842E-01 Delta_et -0.2582523E+00 Pxc 0.7525433E+01 Qxc -0.5290519E+01 3,-1 55 3 -1 -0.737838 2.124300 -2.147047 Rho 0.1340772E+00 |GRAD(Rho)| 0.1903945E-15 GRAD(Rho)x 0.5068645E-17 GRAD(Rho)y 0.1839756E-17 GRAD(Rho)z 0.1903181E-15 Laplacian 0.5208514E+00 (-1/4)Del**2(Rho)) -0.1302129E+00 Diamond 0.9215208E+00 Metallicity 0.4646839E+01 Ellipticity 0.7064374E-02 Gb(Abramov) 0.1876549E+00 Vb(Abramov) -0.2450970E+00 Hb(Abramov) -0.5744208E-01 Ex_ueg -0.5068254E-01 Ec_ueg -0.7432156E-02 Delta_ex -0.5441382E-01 Delta_ec 0.1356482E-01 Delta_et -0.1775555E+00 Pxc 0.6819359E+01 Qxc -0.4011394E+01 3,-1 56 3 -1 2.201172 2.724696 -1.137989 Rho 0.1273151E+00 |GRAD(Rho)| 0.8722034E-14 GRAD(Rho)x 0.4878029E-14 GRAD(Rho)y -0.2145040E-14 GRAD(Rho)z 0.6904891E-14 Laplacian 0.4757596E+00 (-1/4)Del**2(Rho)) -0.1189399E+00 Diamond 0.8018108E+00 Metallicity 0.4666865E+01 Ellipticity 0.6808681E-01 Gb(Abramov) 0.1718060E+00 Vb(Abramov) -0.2246721E+00 Hb(Abramov) -0.5286611E-01 Ex_ueg -0.4730330E-01 Ec_ueg -0.7007586E-02 Delta_ex -0.4922025E-01 Delta_ec 0.1278425E-01 Delta_et -0.1663803E+00 Pxc 0.6750299E+01 Qxc -0.3850070E+01 3,-1 57 3 -1 2.488922 1.851205 0.611137 Rho 0.1313751E+00 |GRAD(Rho)| 0.5120589E-13 GRAD(Rho)x -0.5246387E-15 GRAD(Rho)y -0.2499245E-13 GRAD(Rho)z 0.4468943E-13 Laplacian 0.5380368E+00 (-1/4)Del**2(Rho)) -0.1345092E+00 Diamond 0.9298285E+00 Metallicity 0.4348334E+01 Ellipticity 0.1357369E-01 Gb(Abramov) 0.1871546E+00 Vb(Abramov) -0.2398000E+00 Hb(Abramov) -0.5264542E-01 Ex_ueg -0.4932523E-01 Ec_ueg -0.7262137E-02 Delta_ex -0.5594387E-01 Delta_ec 0.1410032E-01 Delta_et -0.1840055E+00 Pxc 0.6792108E+01 Qxc -0.3967560E+01 3,-1 58 3 -1 3.393063 1.940775 -0.600203 Rho 0.2288550E+00 |GRAD(Rho)| 0.7472279E-15 GRAD(Rho)x 0.5956607E-15 GRAD(Rho)y -0.4253325E-15 GRAD(Rho)z -0.1504331E-15 Laplacian 0.8075014E+00 (-1/4)Del**2(Rho)) -0.2018754E+00 Diamond 0.2731605E+01 Metallicity 0.7306968E+01 Ellipticity 0.1994627E-01 Gb(Abramov) 0.3804330E+00 Vb(Abramov) -0.5589907E+00 Hb(Abramov) -0.1785577E+00 Ex_ueg -0.1033869E+00 Ec_ueg -0.1367209E-01 Delta_ex -0.9655753E-01 Delta_ec 0.1843853E-01 Delta_et -0.2563693E+00 Pxc 0.7561893E+01 Qxc -0.5236727E+01 3,-1 59 3 -1 1.663200 1.822026 -0.446346 Rho 0.8190033E-01 |GRAD(Rho)| 0.1476829E-14 GRAD(Rho)x 0.1295581E-14 GRAD(Rho)y 0.7085617E-15 GRAD(Rho)z 0.2085480E-16 Laplacian 0.3197627E+00 (-1/4)Del**2(Rho)) -0.7994067E-01 Diamond 0.3063135E+00 Metallicity 0.3328599E+01 Ellipticity 0.7554930E-01 Gb(Abramov) 0.9764218E-01 Vb(Abramov) -0.1153437E+00 Hb(Abramov) -0.1770151E-01 Ex_ueg -0.2626834E-01 Ec_ueg -0.4242381E-02 Delta_ex -0.2962832E-01 Delta_ec 0.9062473E-02 Delta_et -0.1077396E+00 Pxc 0.6191885E+01 Qxc -0.3269342E+01 3,-1 60 3 -1 -3.478887 0.649143 -1.690832 Rho 0.2284529E+00 |GRAD(Rho)| 0.1771752E-13 GRAD(Rho)x -0.1377538E-13 GRAD(Rho)y 0.2138155E-14 GRAD(Rho)z 0.1093515E-13 Laplacian 0.8032549E+00 (-1/4)Del**2(Rho)) -0.2008137E+00 Diamond 0.2706407E+01 Metallicity 0.7324098E+01 Ellipticity 0.2348621E-01 Gb(Abramov) 0.3790057E+00 Vb(Abramov) -0.5571977E+00 Hb(Abramov) -0.1781920E+00 Ex_ueg -0.1031448E+00 Ec_ueg -0.1364455E-01 Delta_ex -0.9597709E-01 Delta_ec 0.1829916E-01 Delta_et -0.2541970E+00 Pxc 0.7559414E+01 Qxc -0.5244889E+01 3,-1 61 3 -1 0.783082 -2.133459 2.787520 Rho 0.1510737E+00 |GRAD(Rho)| 0.2919830E-12 GRAD(Rho)x -0.2916748E-12 GRAD(Rho)y 0.4086382E-14 GRAD(Rho)z -0.1277494E-13 Laplacian 0.5561101E+00 (-1/4)Del**2(Rho)) -0.1390275E+00 Diamond 0.1148888E+01 Metallicity 0.5310072E+01 Ellipticity 0.6657259E-01 Gb(Abramov) 0.2157261E+00 Vb(Abramov) -0.2924246E+00 Hb(Abramov) -0.7669852E-01 Ex_ueg -0.5942513E-01 Ec_ueg -0.8512281E-02 Delta_ex -0.5994656E-01 Delta_ec 0.1430034E-01 Delta_et -0.1910563E+00 Pxc 0.6981106E+01 Qxc -0.4191967E+01 3,-1 62 3 -1 -0.630363 0.970209 0.729723 Rho 0.1379505E+00 |GRAD(Rho)| 0.4006851E-14 GRAD(Rho)x 0.2223328E-14 GRAD(Rho)y -0.2768141E-14 GRAD(Rho)z -0.1857165E-14 Laplacian 0.6973523E+00 (-1/4)Del**2(Rho)) -0.1743381E+00 Diamond 0.1553659E+01 Metallicity 0.3639428E+01 Ellipticity 0.8366588E-01 Gb(Abramov) 0.2219738E+00 Vb(Abramov) -0.2696096E+00 Hb(Abramov) -0.4763578E-01 Ex_ueg -0.5264407E-01 Ec_ueg -0.7676693E-02 Delta_ex -0.7644255E-01 Delta_ec 0.2354364E-01 Delta_et -0.3207773E+00 Pxc 0.6857650E+01 Qxc -0.3246844E+01 3,-1 63 3 -1 0.159382 -1.348321 2.014645 Rho 0.5113901E-01 |GRAD(Rho)| 0.7870693E-12 GRAD(Rho)x 0.3425925E-12 GRAD(Rho)y -0.5114706E-12 GRAD(Rho)z 0.4904144E-12 Laplacian 0.2064185E+00 (-1/4)Del**2(Rho)) -0.5160462E-01 Diamond 0.1082907E+00 Metallicity 0.2352079E+01 Ellipticity 0.2074076E-01 Gb(Abramov) 0.5463277E-01 Vb(Abramov) -0.5766092E-01 Hb(Abramov) -0.3028147E-02 Ex_ueg -0.1401915E-01 Ec_ueg -0.2477931E-02 Delta_ex -0.1710417E-01 Delta_ec 0.6179113E-02 Delta_et -0.6555020E-01 Pxc 0.5657602E+01 Qxc -0.2768062E+01 3,-1 64 3 -1 -1.522744 -1.472378 -0.603299 Rho 0.5679225E-01 |GRAD(Rho)| 0.1346034E-15 GRAD(Rho)x 0.6119665E-16 GRAD(Rho)y 0.1198670E-15 GRAD(Rho)z 0.2222588E-17 Laplacian 0.2328989E+00 (-1/4)Del**2(Rho)) -0.5822473E-01 Diamond 0.1416079E+00 Metallicity 0.2482719E+01 Ellipticity 0.7928202E-02 Gb(Abramov) 0.6290909E-01 Vb(Abramov) -0.6759345E-01 Hb(Abramov) -0.4684361E-02 Ex_ueg -0.1612268E-01 Ec_ueg -0.2793627E-02 Delta_ex -0.1984275E-01 Delta_ec 0.7012218E-02 Delta_et -0.7644847E-01 Pxc 0.5771234E+01 Qxc -0.2829739E+01 3,-1 65 3 -1 -0.631922 -1.751358 3.344137 Rho 0.2283987E+00 |GRAD(Rho)| 0.6773138E-15 GRAD(Rho)x 0.4954533E-15 GRAD(Rho)y -0.1028908E-15 GRAD(Rho)z -0.4502150E-15 Laplacian 0.7998425E+00 (-1/4)Del**2(Rho)) -0.1999606E+00 Diamond 0.2697731E+01 Metallicity 0.7352438E+01 Ellipticity 0.2563499E-02 Gb(Abramov) 0.3783401E+00 Vb(Abramov) -0.5567196E+00 Hb(Abramov) -0.1783795E+00 Ex_ueg -0.1031122E+00 Ec_ueg -0.1364084E-01 Delta_ex -0.9558390E-01 Delta_ec 0.1825911E-01 Delta_et -0.2537860E+00 Pxc 0.7559079E+01 Qxc -0.5234861E+01 3,-1 66 3 -1 -0.839617 -2.354061 1.908855 Rho 0.1343756E+00 |GRAD(Rho)| 0.9393324E-16 GRAD(Rho)x -0.6263978E-16 GRAD(Rho)y -0.6594490E-16 GRAD(Rho)z 0.2347298E-16 Laplacian 0.5608121E+00 (-1/4)Del**2(Rho)) -0.1402030E+00 Diamond 0.9918881E+00 Metallicity 0.4331748E+01 Ellipticity 0.9065446E-02 Gb(Abramov) 0.1946894E+00 Vb(Abramov) -0.2491757E+00 Hb(Abramov) -0.5448635E-01 Ex_ueg -0.5083299E-01 Ec_ueg -0.7450960E-02 Delta_ex -0.5858565E-01 Delta_ec 0.1453619E-01 Delta_et -0.1902160E+00 Pxc 0.6822340E+01 Qxc -0.4030330E+01 3,-1 67 3 -1 -0.255593 -3.149408 3.021587 Rho 0.2235241E+00 |GRAD(Rho)| 0.2585543E-14 GRAD(Rho)x 0.8215881E-16 GRAD(Rho)y 0.2499682E-14 GRAD(Rho)z -0.6556442E-15 Laplacian 0.8325704E+00 (-1/4)Del**2(Rho)) -0.2081426E+00 Diamond 0.2693475E+01 Metallicity 0.6813958E+01 Ellipticity 0.2028162E-01 Gb(Abramov) 0.3751409E+00 Vb(Abramov) -0.5421391E+00 Hb(Abramov) -0.1669983E+00 Ex_ueg -0.1001884E+00 Ec_ueg -0.1330762E-01 Delta_ex -0.9869155E-01 Delta_ec 0.1867751E-01 Delta_et -0.2575151E+00 Pxc 0.7528649E+01 Qxc -0.5283979E+01 3,-1 68 3 -1 2.875867 3.177028 0.094625 Rho 0.2244937E+00 |GRAD(Rho)| 0.7306182E-15 GRAD(Rho)x -0.1388863E-15 GRAD(Rho)y -0.6623933E-15 GRAD(Rho)z -0.2752247E-15 Laplacian 0.8133702E+00 (-1/4)Del**2(Rho)) -0.2033426E+00 Diamond 0.2668768E+01 Metallicity 0.7025307E+01 Ellipticity 0.3378667E-01 Gb(Abramov) 0.3736523E+00 Vb(Abramov) -0.5439621E+00 Hb(Abramov) -0.1703098E+00 Ex_ueg -0.1007683E+00 Ec_ueg -0.1337380E-01 Delta_ex -0.9666162E-01 Delta_ec 0.1846995E-01 Delta_et -0.2557103E+00 Pxc 0.7534756E+01 Qxc -0.5233455E+01 3,-1 69 3 -1 -1.602616 -2.516487 0.335544 Rho 0.1383835E+00 |GRAD(Rho)| 0.1936563E-15 GRAD(Rho)x 0.1056216E-15 GRAD(Rho)y 0.8910278E-16 GRAD(Rho)z 0.1356743E-15 Laplacian 0.5727787E+00 (-1/4)Del**2(Rho)) -0.1431947E+00 Diamond 0.1050874E+01 Metallicity 0.4454171E+01 Ellipticity 0.1308602E-02 Gb(Abramov) 0.2017654E+00 Vb(Abramov) -0.2603361E+00 Hb(Abramov) -0.5857071E-01 Ex_ueg -0.5286451E-01 Ec_ueg -0.7704091E-02 Delta_ex -0.6028022E-01 Delta_ec 0.1476891E-01 Delta_et -0.1941934E+00 Pxc 0.6861875E+01 Qxc -0.4081562E+01 3,-1 70 3 -1 0.069397 0.113127 0.785714 Rho 0.1392776E+00 |GRAD(Rho)| 0.4320918E-16 GRAD(Rho)x 0.1331971E-16 GRAD(Rho)y 0.1809855E-16 GRAD(Rho)z 0.3690611E-16 Laplacian 0.7303091E+00 (-1/4)Del**2(Rho)) -0.1825773E+00 Diamond 0.1646245E+01 Metallicity 0.3531090E+01 Ellipticity 0.2807373E-01 Gb(Abramov) 0.2291676E+00 Vb(Abramov) -0.2757580E+00 Hb(Abramov) -0.4659037E-01 Ex_ueg -0.5332042E-01 Ec_ueg -0.7760702E-02 Delta_ex -0.8023401E-01 Delta_ec 0.2461174E-01 Delta_et -0.3359905E+00 Pxc 0.6870567E+01 Qxc -0.3259989E+01 3,-1 71 3 -1 -1.486698 2.104041 0.892072 Rho 0.3363775E+00 |GRAD(Rho)| 0.4265190E-15 GRAD(Rho)x 0.3064730E-15 GRAD(Rho)y 0.2161628E-15 GRAD(Rho)z 0.2031414E-15 Laplacian -0.1744188E+01 (-1/4)Del**2(Rho)) 0.4360469E+00 Diamond 0.6365401E+01 Metallicity -0.6427836E+01 Ellipticity 0.6640667E-02 Gb(Abramov) 0.1764417E+00 Vb(Abramov) -0.7889304E+00 Hb(Abramov) -0.6124887E+00 Ex_ueg -0.1727777E+00 Ec_ueg -0.2135691E-01 Delta_ex 0.1774843E+00 Delta_ec 0.6021417E-01 Delta_et -0.1461313E+01 Pxc 0.8090012E+01 Qxc 0.2947550E+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 32 33 34 35 61 63 65 66 67 51 36 37 40 49 55 45 58 59 57 56 68 48 47 64 54 69 44 31 60 46 50 42 41 53 70 33 34 62 71 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 30 1.901054 2.342553 1.736860 1.927568 1.743592 2.006582 1.734002 2.254540 1.932074 1.744685 1.941018 1.741081 1.736034 2.146547 1.941089 1.970480 1.743199 1.924493 1.735333 2.295352 1.744280 1.916696 1.977264 2.130786 1.736801 1.959461 2.131899 1.925190 1.740843 1.737146 1.650286 1.658829 1.662580 1.661339 0.977282 1.901545 2.343347 1.736935 1.928044 1.743613 2.007659 1.734068 2.255456 1.932689 1.744710 1.941524 1.741128 1.736081 2.147316 1.941727 1.971389 1.743225 1.925052 1.735399 2.296155 1.744295 1.916987 1.978291 2.131449 1.736840 1.960192 2.132522 1.925905 1.740881 1.737174 1.650417 1.658885 1.662686 1.662222 0.977483 23 27 24 23 21 25 22 27 23 21 23 21 24 25 23 23 20 23 23 27 20 23 23 25 21 23 25 23 23 21 20 20 21 21 19 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 Mo O Mo O O Mo O Mo Mo O Mo O O O O O Si O O O O O O O O O O O O H 2.2186 -0.9364 2.2370 -0.7322 -0.7264 2.2035 -0.7311 2.2594 2.1762 -0.9398 2.2071 -0.7396 -1.1110 -1.1091 -1.1093 -0.8020 2.0754 -0.7318 -0.7333 -0.9553 -0.9384 -0.7369 -0.9895 -0.7359 -0.7338 -0.9742 -0.7364 -0.7344 -0.7296 0.2892 1.9699 1.9436 1.9673 1.9785 1.9758 1.9846 1.9756 1.9611 1.9865 1.9431 1.9818 1.9779 1.8951 1.8913 1.8924 1.8596 2.3307 1.9725 1.9757 1.9349 1.9428 1.9733 1.9419 1.9777 1.9748 1.9349 1.9745 1.9733 1.9764 0.6054 6.1279 4.9627 6.1257 4.7202 4.7184 6.1323 4.7225 6.1191 6.1470 4.9669 6.1318 4.7288 5.1901 5.1910 5.1894 4.9103 7.0105 4.7280 4.7247 4.9930 4.9660 4.7323 5.0187 4.7254 4.7268 5.0135 4.7302 4.7297 4.7206 0.1054 3.6836 0.0300 3.6701 0.0335 0.0322 3.6796 0.0330 3.6605 3.6903 0.0298 3.6793 0.0329 0.0259 0.0268 0.0275 0.0322 0.5834 0.0313 0.0328 0.0274 0.0295 0.0313 0.0289 0.0327 0.0322 0.0257 0.0316 0.0314 0.0327 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 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 30 Mo O Mo O O Mo O Mo Mo O Mo O O O O O Si O O O O O O O O O O O O H 3.106288 -1.198670 3.101826 -1.012371 -1.011903 3.113094 -1.009406 3.117504 3.101765 -1.201086 3.110370 -1.014464 -1.161517 -1.174415 -1.173731 -0.591503 1.810447 -1.010347 -1.007821 -1.236759 -1.201068 -1.014389 -1.221509 -1.014461 -1.011719 -1.251629 -1.014154 -1.013742 -1.006471 0.091843 2.326600 -0.973600 2.318707 -0.777786 -0.786258 2.331202 -0.772470 2.333324 2.314172 -0.965984 2.326678 -0.778892 -0.935518 -0.943319 -0.957280 -0.770465 1.407705 -0.790719 -0.767367 -0.947528 -0.965012 -0.794100 -0.933853 -0.771824 -0.780493 -0.967408 -0.789495 -0.791153 -0.770242 0.372374 2.453585 -1.042926 2.409629 -0.787216 -0.791492 2.509536 -0.813748 2.456270 2.432551 -1.042824 2.487091 -0.813377 -0.986780 -1.015478 -1.078824 -0.775516 1.521731 -0.767347 -0.775506 -1.018255 -1.001890 -0.800742 -1.018639 -0.794227 -0.811030 -1.097083 -0.822457 -0.793522 -0.796766 0.375252 -3.90873017 1.90722406 1.22016486 4.51713155 2.56365674 -41.59715725 -41.62308930 9.58983719 45.38987243 -12.15349393 -177.6093 233.1196 -99.5351 -195.1762 -12.0848 -251.2856 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 0 Mar04-2024 16:17:18 Nodes: 1 Procs: 1 Mar04-2024 16:17:19 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 16:17:19 Nodes: 1 Procs: 1 Mar04-2024 16:17:20 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 16:17:21 Nodes: 1 Procs: 1 Mar04-2024 16:17:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 16:17:22 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -9.19230255 -9.22060918 -9.22495355 -9.22874119 -9.23034846 -9.23124462 -9.23177684 -9.23270554 -9.23315596 -9.23359962 -9.23373255 -9.23408687 -9.23422291 -9.23394810 -9.23415338 -9.23437657 -9.23438716 -9.23452797 -9.23450848 -9.23454572 -9.23457998 -9.23457822 -9.23443288 -9.23432043 -9.23442333 -9.23437996 -9.23439797 -9.23437060 -9.23441771 -9.23446030 -9.23450262 -9.23452964 -9.23454166 -9.23455345 -9.23455186 -9.23455793 -9.23457715 GEOMETRY CONVERGED