ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb10-2023 18:00:09 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 0.60 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb10-2023 18:00:10 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.02 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 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 0 Feb10-2023 18:00:10 Nodes: 1 Procs: 1 Feb10-2023 18:00:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb10-2023 18:00:11 Phosphorus (TZP, 1s frozen) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 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 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 0 Feb10-2023 18:00:10 Nodes: 1 Procs: 1 Feb10-2023 18:00:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb10-2023 18:00:11 Nodes: 1 Procs: 1 Feb10-2023 18:00:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb10-2023 18:00:13 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 958.6005610000005 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2203.965496 1260.956624 2540.791472 720.884077 2804.087989 404.749463 983.499649 379.921310 1477.760565 119.951654 78.901685 166.991659 1514.520254 -0.373724 -0.896947 0.000000 0.000000 1.257332 1.862108 3.276410 0.979226 1.037025 1.799601 0.462109 0.779426 2.033522 1.029215 18.388606 22.024516 3.613087 3.863044 9.963081 4.902967 16.176330 5.687597 0.764657 6.185300 2.836900 8.778739 9.724616 19.861458 53.228014 67.866787 84.865306 132.420277 26.864262 350.173481 68.822799 115.151233 37.836213 24.430137 96.357363 44.713098 3.866598 10.165694 18.226887 20.981721 18.454528 46.968032 36.342016 61.012181 87.375594 67.070461 13.649394 16.957838 34.558915 271.142370 49.799472 90.216153 234.842804 94.840766 1.150198 373.108879 3321.588329 3916.235006 206.402279 342.988991 866.496854 1891.948265 2444.009864 173.521683 488.484654 279.910206 564.361274 160.416409 626.427017 91.122752 227.935935 88.115853 344.259115 28.197284 18.707573 39.823765 448.631158 -28.666 -24.194 -17.176 10.259 33.092 21.147 0.011 0.006 0.015 -0.009 -0.019 0.035 0.011 -0.024 -0.047 0.332 0.981 3.574 0.00014096 0.00149377 0.00058078 35.392562 36.044871 34.317288 1.000000 298.150000 21891.6557 24225.2000 40000.5609 1 NOSYM 298.15 46.492 38.292 135.141 219.925 0.889 0.889 66.755 68.533 2.981 2.981 110.894 116.855 958.6005610000005 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.131 -7.111 -7.085 -7.052 -7.042 -6.978 -6.966 -6.923 -6.466 -6.403 -3.607 -3.497 -3.387 -3.271 -3.181 -3.115 -3.054 -2.880 -2.804 -2.620 A A A A A A A A A A A A A A A A A A A A 0.00000000049023 0.00026965324835 0.00011741608850 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 42 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 -0.286444 -2.373344 2.682165 0.190247 2.127482 -2.676604 2.551580 2.319044 -0.236908 -1.558487 -2.531064 -0.849770 -2.832853 0.477755 -1.794038 2.379900 -0.261707 2.383988 1.546170 -2.010393 2.954005 0.560010 0.676678 -3.549954 -3.392384 0.562327 -3.441765 4.042523 1.630587 -0.795341 -2.912750 -1.479865 -1.722741 -0.097062 -2.507820 -1.776395 0.521058 -0.470117 1.347683 -1.343327 -0.235994 -0.304431 0.735213 1.194025 -0.580058 -0.917315 1.709205 1.365821 -2.263971 -4.090847 -1.157773 -4.130580 1.069916 -0.814720 2.373410 1.434693 1.478753 1.798608 2.894290 -1.976792 -0.158077 3.323913 -3.891410 -1.559368 1.936897 -1.891815 -1.261649 -1.284225 3.617897 2.659881 0.317712 3.998732 -1.152420 -2.730852 1.009135 2.889150 3.913779 0.368740 -0.433791 -3.917045 3.470031 3.855421 -0.944362 1.778561 -0.297293 0.635942 0.525424 1 3 -3 -0.286444 -2.373344 2.682165 Rho 0.1240650E+06 3,-3 2 3 -3 0.190247 2.127482 -2.676604 Rho 0.1240651E+06 3,-3 3 3 -3 2.551580 2.319044 -0.236908 Rho 0.1240649E+06 3,-3 4 3 -3 -1.558487 -2.531064 -0.849770 Rho 0.1240650E+06 3,-3 5 3 -3 -2.832853 0.477755 -1.794038 Rho 0.1240649E+06 3,-3 6 3 -3 2.379900 -0.261707 2.383988 Rho 0.1240648E+06 3,-3 7 3 -3 1.546170 -2.010393 2.954005 Rho 0.3190586E+03 3,-3 8 3 -3 0.560010 0.676678 -3.549954 Rho 0.3194612E+03 3,-3 9 3 -3 -3.392384 0.562327 -3.441765 Rho 0.3194387E+03 3,-3 10 3 -3 4.042523 1.630587 -0.795341 Rho 0.3194556E+03 3,-3 11 3 -3 -2.912750 -1.479865 -1.722741 Rho 0.3190481E+03 3,-3 12 3 -3 -0.097062 -2.507820 -1.776395 Rho 0.3194698E+03 3,-3 13 3 -3 0.521058 -0.470117 1.347683 Rho 0.3187800E+03 3,-3 14 3 -3 -1.343327 -0.235994 -0.304431 Rho 0.3187533E+03 3,-3 15 3 -3 0.735213 1.194025 -0.580058 Rho 0.3187776E+03 3,-3 16 3 -3 -0.917315 1.709205 1.365821 Rho 0.3189824E+03 3,-3 17 3 -3 -2.263971 -4.090847 -1.157773 Rho 0.3194371E+03 3,-3 18 3 -3 -4.130580 1.069916 -0.814720 Rho 0.3194655E+03 3,-3 19 3 -3 2.373410 1.434693 1.478753 Rho 0.3189484E+03 3,-3 20 3 -3 1.798608 2.894290 -1.976792 Rho 0.3190503E+03 3,-3 21 3 -3 -0.158077 3.323913 -3.891410 Rho 0.3194314E+03 3,-3 22 3 -3 -1.559368 1.936897 -1.891815 Rho 0.3189779E+03 3,-3 23 3 -3 -1.261649 -1.284225 3.617897 Rho 0.3194448E+03 3,-3 24 3 -3 2.659881 0.317712 3.998732 Rho 0.3194446E+03 3,-3 25 3 -3 -1.152420 -2.730852 1.009135 Rho 0.3188901E+03 3,-3 26 3 -3 2.889150 3.913779 0.368740 Rho 0.3194396E+03 3,-3 27 3 -3 -0.433791 -3.917045 3.470031 Rho 0.3194274E+03 3,-3 28 3 -3 3.855421 -0.944362 1.778561 Rho 0.3194573E+03 3,-3 29 3 -3 -0.297293 0.635942 0.525424 Rho 0.2439647E+04 3,-3 30 3 -1 -1.936506 -3.364136 -1.014695 Rho 0.2259316E+00 |GRAD(Rho)| 0.5695208E-15 GRAD(Rho)x -0.1717376E-15 GRAD(Rho)y -0.5376016E-15 GRAD(Rho)z -0.7644981E-16 Laplacian 0.8388643E+00 (-1/4)Del**2(Rho)) -0.2097161E+00 Diamond 0.2747156E+01 Metallicity 0.6884669E+01 Ellipticity 0.2110575E-01 Gb(Abramov) 0.3804484E+00 Vb(Abramov) -0.5511806E+00 Hb(Abramov) -0.1707323E+00 Ex_ueg -0.1016298E+00 Ec_ueg -0.1347203E-01 Delta_ex -0.9970352E-01 Delta_ec 0.1874124E-01 Delta_et -0.2584498E+00 Pxc 0.7543763E+01 Qxc -0.5320006E+01 3,-1 31 3 -1 -0.365231 -3.198180 3.103686 Rho 0.2260267E+00 |GRAD(Rho)| 0.1531587E-14 GRAD(Rho)x -0.6034940E-16 GRAD(Rho)y -0.1501186E-14 GRAD(Rho)z 0.2975864E-15 Laplacian 0.8273766E+00 (-1/4)Del**2(Rho)) -0.2068441E+00 Diamond 0.2718500E+01 Metallicity 0.6985155E+01 Ellipticity 0.1624615E-01 Gb(Abramov) 0.3787025E+00 Vb(Abramov) -0.5505609E+00 Hb(Abramov) -0.1718584E+00 Ex_ueg -0.1016868E+00 Ec_ueg -0.1347853E-01 Delta_ex -0.9839266E-01 Delta_ec 0.1856051E-01 Delta_et -0.2562842E+00 Pxc 0.7544356E+01 Qxc -0.5301184E+01 3,-1 32 3 -1 0.680793 -2.166410 2.816533 Rho 0.1551916E+00 |GRAD(Rho)| 0.1767507E-15 GRAD(Rho)x 0.1728218E-15 GRAD(Rho)y -0.1666961E-17 GRAD(Rho)z -0.3702212E-16 Laplacian 0.5784028E+00 (-1/4)Del**2(Rho)) -0.1446007E+00 Diamond 0.1227807E+01 Metallicity 0.5339447E+01 Ellipticity 0.5694439E-01 Gb(Abramov) 0.2250818E+00 Vb(Abramov) -0.3055628E+00 Hb(Abramov) -0.8048107E-01 Ex_ueg -0.6159459E-01 Ec_ueg -0.8776673E-02 Delta_ex -0.6270245E-01 Delta_ec 0.1466654E-01 Delta_et -0.1964265E+00 Pxc 0.7017988E+01 Qxc -0.4275204E+01 3,-1 33 3 +1 1.035906 2.004364 -1.441314 Rho 0.3334525E-01 |GRAD(Rho)| 0.1478471E-14 GRAD(Rho)x -0.6654898E-15 GRAD(Rho)y 0.2955499E-15 GRAD(Rho)z -0.1286721E-14 Laplacian 0.1403540E+00 (-1/4)Del**2(Rho)) -0.3508849E-01 Diamond 0.2482255E-01 Metallicity 0.1696076E+01 Ellipticity -0.2843293E+01 Gb(Abramov) 0.3331112E-01 Vb(Abramov) -0.3153374E-01 Hb(Abramov) 0.1777375E-02 Ex_ueg -0.7926786E-02 Ec_ueg -0.1517415E-02 Delta_ex -0.9250527E-02 Delta_ec 0.2054341E-02 Delta_et -0.1942006E-01 Pxc 0.5223874E+01 Qxc -0.4502918E+01 3,+1 34 3 -1 1.037682 2.521376 -2.291440 Rho 0.1457823E+00 |GRAD(Rho)| 0.2066030E-15 GRAD(Rho)x -0.1573177E-15 GRAD(Rho)y -0.1502975E-16 GRAD(Rho)z -0.1330790E-15 Laplacian 0.5399110E+00 (-1/4)Del**2(Rho)) -0.1349778E+00 Diamond 0.1065424E+01 Metallicity 0.5153854E+01 Ellipticity 0.6383130E-01 Gb(Abramov) 0.2059278E+00 Vb(Abramov) -0.2768778E+00 Hb(Abramov) -0.7095002E-01 Ex_ueg -0.5666627E-01 Ec_ueg -0.8174067E-02 Delta_ex -0.5766128E-01 Delta_ec 0.1394619E-01 Delta_et -0.1852360E+00 Pxc 0.6932445E+01 Qxc -0.4134555E+01 3,-1 35 3 -1 1.916781 -1.170175 2.672015 Rho 0.1119158E+00 |GRAD(Rho)| 0.4686860E-13 GRAD(Rho)x 0.1798464E-13 GRAD(Rho)y 0.3543426E-13 GRAD(Rho)z 0.2485220E-13 Laplacian 0.4272804E+00 (-1/4)Del**2(Rho)) -0.1068201E+00 Diamond 0.6132351E+00 Metallicity 0.4191659E+01 Ellipticity 0.4493578E-01 Gb(Abramov) 0.1458390E+00 Vb(Abramov) -0.1848578E+00 Hb(Abramov) -0.3901887E-01 Ex_ueg -0.3983275E-01 Ec_ueg -0.6052357E-02 Delta_ex -0.4282175E-01 Delta_ec 0.1173837E-01 Delta_et -0.1491678E+00 Pxc 0.6581362E+01 Qxc -0.3648014E+01 3,-1 36 3 -1 2.367951 0.623585 1.887855 Rho 0.1374391E+00 |GRAD(Rho)| 0.2048745E-13 GRAD(Rho)x -0.4807027E-14 GRAD(Rho)y -0.1792250E-13 GRAD(Rho)z 0.8684019E-14 Laplacian 0.5658020E+00 (-1/4)Del**2(Rho)) -0.1414505E+00 Diamond 0.1029203E+01 Metallicity 0.4457922E+01 Ellipticity 0.9530023E-02 Gb(Abramov) 0.1993962E+00 Vb(Abramov) -0.2573419E+00 Hb(Abramov) -0.5794571E-01 Ex_ueg -0.5238401E-01 Ec_ueg -0.7644350E-02 Delta_ex -0.5944277E-01 Delta_ec 0.1460600E-01 Delta_et -0.1918364E+00 Pxc 0.6852645E+01 Qxc -0.4069751E+01 3,-1 37 3 -1 -2.046852 0.132265 -1.020077 Rho 0.6746225E-01 |GRAD(Rho)| 0.2924266E-16 GRAD(Rho)x -0.2473590E-16 GRAD(Rho)y 0.4784466E-17 GRAD(Rho)z 0.1484510E-16 Laplacian 0.2715046E+00 (-1/4)Del**2(Rho)) -0.6787614E-01 Diamond 0.2050048E+00 Metallicity 0.2837510E+01 Ellipticity 0.5002655E-01 Gb(Abramov) 0.7735063E-01 Vb(Abramov) -0.8682512E-01 Hb(Abramov) -0.9474492E-02 Ex_ueg -0.2028303E-01 Ec_ueg -0.3400726E-02 Delta_ex -0.2406633E-01 Delta_ec 0.7977687E-02 Delta_et -0.9073164E-01 Pxc 0.5964324E+01 Qxc -0.3016705E+01 3,-1 38 3 -1 -0.731354 2.011549 -2.264151 Rho 0.1373826E+00 |GRAD(Rho)| 0.1947389E-13 GRAD(Rho)x 0.8635860E-14 GRAD(Rho)y -0.1373065E-13 GRAD(Rho)z -0.1077607E-13 Laplacian 0.5455899E+00 (-1/4)Del**2(Rho)) -0.1363975E+00 Diamond 0.9906192E+00 Metallicity 0.4619904E+01 Ellipticity 0.1309330E-01 Gb(Abramov) 0.1959555E+00 Vb(Abramov) -0.2555136E+00 Hb(Abramov) -0.5955806E-01 Ex_ueg -0.5235530E-01 Ec_ueg -0.7640778E-02 Delta_ex -0.5729871E-01 Delta_ec 0.1405910E-01 Delta_et -0.1845877E+00 Pxc 0.6852091E+01 Qxc -0.4075562E+01 3,-1 39 3 -1 -2.145911 1.233189 -1.849133 Rho 0.1331939E+00 |GRAD(Rho)| 0.3948031E-15 GRAD(Rho)x 0.3086046E-15 GRAD(Rho)y 0.2386465E-15 GRAD(Rho)z -0.6066789E-16 Laplacian 0.5285654E+00 (-1/4)Del**2(Rho)) -0.1321414E+00 Diamond 0.9263049E+00 Metallicity 0.4528851E+01 Ellipticity 0.1190831E-01 Gb(Abramov) 0.1878357E+00 Vb(Abramov) -0.2435300E+00 Hb(Abramov) -0.5569431E-01 Ex_ueg -0.5023781E-01 Ec_ueg -0.7376523E-02 Delta_ex -0.5511430E-01 Delta_ec 0.1375708E-01 Delta_et -0.1798253E+00 Pxc 0.6810500E+01 Qxc -0.4006250E+01 3,-1 40 3 -1 -0.775556 -2.519615 -1.346980 Rho 0.2321230E+00 |GRAD(Rho)| 0.3146627E-14 GRAD(Rho)x -0.2704597E-14 GRAD(Rho)y 0.1496411E-15 GRAD(Rho)z 0.1601258E-14 Laplacian 0.8128575E+00 (-1/4)Del**2(Rho)) -0.2032144E+00 Diamond 0.2803726E+01 Metallicity 0.7432400E+01 Ellipticity 0.1259525E-02 Gb(Abramov) 0.3872047E+00 Vb(Abramov) -0.5711950E+00 Hb(Abramov) -0.1839903E+00 Ex_ueg -0.1053601E+00 Ec_ueg -0.1389630E-01 Delta_ex -0.9759306E-01 Delta_ec 0.1855167E-01 Delta_et -0.2584112E+00 Pxc 0.7581879E+01 Qxc -0.5260608E+01 3,-1 41 3 -1 -0.735533 -2.551824 1.792714 Rho 0.1371869E+00 |GRAD(Rho)| 0.5139976E-15 GRAD(Rho)x 0.1277800E-15 GRAD(Rho)y 0.8400195E-16 GRAD(Rho)z 0.4907235E-15 Laplacian 0.5766138E+00 (-1/4)Del**2(Rho)) -0.1441534E+00 Diamond 0.1045903E+01 Metallicity 0.4360964E+01 Ellipticity 0.6850445E-02 Gb(Abramov) 0.2008770E+00 Vb(Abramov) -0.2576005E+00 Hb(Abramov) -0.5672352E-01 Ex_ueg -0.5225589E-01 Ec_ueg -0.7628406E-02 Delta_ex -0.6054426E-01 Delta_ec 0.1487863E-01 Delta_et -0.1953357E+00 Pxc 0.6850171E+01 Qxc -0.4069210E+01 3,-1 42 3 +1 -0.680807 -1.265115 0.716800 Rho 0.9617812E-02 |GRAD(Rho)| 0.9328631E-17 GRAD(Rho)x 0.6769064E-17 GRAD(Rho)y -0.3059483E-17 GRAD(Rho)z 0.5642933E-17 Laplacian 0.4342780E-01 (-1/4)Del**2(Rho)) -0.1085695E-01 Diamond 0.1327624E-02 Metallicity 0.6901960E+00 Ellipticity -0.1319022E+01 Gb(Abramov) 0.8486871E-02 Vb(Abramov) -0.6116792E-02 Hb(Abramov) 0.2370080E-02 Ex_ueg -0.1510614E-02 Ec_ueg -0.3507469E-03 Delta_ex -0.2031088E-02 Delta_ec 0.5930046E-03 Delta_et -0.4185127E-02 Pxc 0.4306849E+01 Qxc -0.3425080E+01 3,+1 43 3 -1 0.115276 -1.385659 1.990589 Rho 0.3809882E-01 |GRAD(Rho)| 0.9225100E-16 GRAD(Rho)x 0.6188915E-16 GRAD(Rho)y 0.6572489E-16 GRAD(Rho)z -0.1897947E-16 Laplacian 0.1563241E+00 (-1/4)Del**2(Rho)) -0.3908102E-01 Diamond 0.5555423E-01 Metallicity 0.1901545E+01 Ellipticity 0.9887444E-01 Gb(Abramov) 0.3843973E-01 Vb(Abramov) -0.3779844E-01 Hb(Abramov) 0.6412895E-03 Ex_ueg -0.9468194E-02 Ec_ueg -0.1768440E-02 Delta_ex -0.1207352E-01 Delta_ec 0.4754436E-02 Delta_et -0.4664003E-01 Pxc 0.5353979E+01 Qxc -0.2539423E+01 3,-1 44 3 -1 0.039715 0.196304 0.857857 Rho 0.1832370E+00 |GRAD(Rho)| 0.3795360E-13 GRAD(Rho)x -0.2068648E-13 GRAD(Rho)y 0.2494513E-13 GRAD(Rho)z -0.1975565E-13 Laplacian 0.5292441E+00 (-1/4)Del**2(Rho)) -0.1323110E+00 Diamond 0.1534270E+01 Metallicity 0.7696842E+01 Ellipticity 0.2797619E-01 Gb(Abramov) 0.2579369E+00 Vb(Abramov) -0.3835627E+00 Hb(Abramov) -0.1256258E+00 Ex_ueg -0.7686632E-01 Ec_ueg -0.1060414E-01 Delta_ex -0.6103995E-01 Delta_ec 0.1507645E-01 Delta_et -0.2127058E+00 Pxc 0.7248712E+01 Qxc -0.4048695E+01 3,-1 45 3 -1 0.122266 0.861963 0.084651 Rho 0.1796258E+00 |GRAD(Rho)| 0.2756466E-15 GRAD(Rho)x -0.2146958E-15 GRAD(Rho)y -0.4435945E-16 GRAD(Rho)z 0.1670897E-15 Laplacian 0.4993712E+00 (-1/4)Del**2(Rho)) -0.1248428E+00 Diamond 0.1411621E+01 Metallicity 0.7891098E+01 Ellipticity 0.2480732E-01 Gb(Abramov) 0.2474197E+00 Vb(Abramov) -0.3699965E+00 Hb(Abramov) -0.1225769E+00 Ex_ueg -0.7485313E-01 Ec_ueg -0.1036626E-01 Delta_ex -0.5730136E-01 Delta_ec 0.1426879E-01 Delta_et -0.2006500E+00 Pxc 0.7220844E+01 Qxc -0.4015852E+01 3,-1 46 3 +1 0.663148 -1.380413 2.174208 Rho 0.3058616E-01 |GRAD(Rho)| 0.4752619E-15 GRAD(Rho)x -0.2163294E-15 GRAD(Rho)y -0.3610600E-15 GRAD(Rho)z 0.2207061E-15 Laplacian 0.1280637E+00 (-1/4)Del**2(Rho)) -0.3201592E-01 Diamond 0.1898618E-01 Metallicity 0.1609640E+01 Ellipticity -0.2282102E+01 Gb(Abramov) 0.2993297E-01 Vb(Abramov) -0.2785001E-01 Hb(Abramov) 0.2082957E-02 Ex_ueg -0.7064558E-02 Ec_ueg -0.1373881E-02 Delta_ex -0.8148979E-02 Delta_ec 0.1709689E-02 Delta_et -0.1587488E-01 Pxc 0.5142043E+01 Qxc -0.4766351E+01 3,+1 47 3 -1 1.411843 -0.341934 1.839738 Rho 0.8275470E-01 |GRAD(Rho)| 0.3030785E-15 GRAD(Rho)x 0.2878591E-15 GRAD(Rho)y 0.1962639E-16 GRAD(Rho)z 0.9278229E-16 Laplacian 0.3251206E+00 (-1/4)Del**2(Rho)) -0.8128014E-01 Diamond 0.3156544E+00 Metallicity 0.3330861E+01 Ellipticity 0.8427837E-01 Gb(Abramov) 0.9930890E-01 Vb(Abramov) -0.1173377E+00 Hb(Abramov) -0.1802876E-01 Ex_ueg -0.2663434E-01 Ec_ueg -0.4292835E-02 Delta_ex -0.3020218E-01 Delta_ec 0.9204827E-02 Delta_et -0.1096884E+00 Pxc 0.6204371E+01 Qxc -0.3281125E+01 3,-1 48 3 +1 1.199685 0.886871 0.891521 Rho 0.1539175E-01 |GRAD(Rho)| 0.8417548E-16 GRAD(Rho)x -0.7727651E-16 GRAD(Rho)y -0.1528894E-16 GRAD(Rho)z -0.2966648E-16 Laplacian 0.6860448E-01 (-1/4)Del**2(Rho)) -0.1715112E-01 Diamond 0.3955450E-02 Metallicity 0.9566229E+00 Ellipticity -0.1493569E+01 Gb(Abramov) 0.1416860E-01 Vb(Abramov) -0.1118609E-01 Hb(Abramov) 0.2982514E-02 Ex_ueg -0.2827716E-02 Ec_ueg -0.6183238E-03 Delta_ex -0.3621030E-02 Delta_ec 0.9221226E-03 Delta_et -0.7322048E-02 Pxc 0.4573196E+01 Qxc -0.3926842E+01 3,+1 49 3 -1 3.170041 -0.628351 2.059272 Rho 0.2295646E+00 |GRAD(Rho)| 0.6088543E-15 GRAD(Rho)x -0.4400235E-15 GRAD(Rho)y 0.3003782E-15 GRAD(Rho)z 0.2947133E-15 Laplacian 0.8154716E+00 (-1/4)Del**2(Rho)) -0.2038679E+00 Diamond 0.2765817E+01 Metallicity 0.7272982E+01 Ellipticity 0.2712093E-01 Gb(Abramov) 0.3830332E+00 Vb(Abramov) -0.5621985E+00 Hb(Abramov) -0.1791653E+00 Ex_ueg -0.1038146E+00 Ec_ueg -0.1372073E-01 Delta_ex -0.9757160E-01 Delta_ec 0.1857327E-01 Delta_et -0.2581605E+00 Pxc 0.7566258E+01 Qxc -0.5253333E+01 3,-1 50 3 -1 -3.529503 0.795068 -1.270367 Rho 0.2323197E+00 |GRAD(Rho)| 0.8567288E-15 GRAD(Rho)x -0.5614541E-15 GRAD(Rho)y 0.1467739E-15 GRAD(Rho)z 0.6302467E-15 Laplacian 0.8050728E+00 (-1/4)Del**2(Rho)) -0.2012682E+00 Diamond 0.2777568E+01 Metallicity 0.7514866E+01 Ellipticity 0.7363958E-02 Gb(Abramov) 0.3862627E+00 Vb(Abramov) -0.5712573E+00 Hb(Abramov) -0.1849945E+00 Ex_ueg -0.1054791E+00 Ec_ueg -0.1390981E-01 Delta_ex -0.9666776E-01 Delta_ec 0.1834830E-01 Delta_et -0.2555020E+00 Pxc 0.7583072E+01 Qxc -0.5268485E+01 3,-1 51 3 +1 -1.962194 -1.072542 -0.938774 Rho 0.3203056E-01 |GRAD(Rho)| 0.9324070E-16 GRAD(Rho)x 0.5605340E-16 GRAD(Rho)y 0.4818381E-16 GRAD(Rho)z 0.5683454E-16 Laplacian 0.1365474E+00 (-1/4)Del**2(Rho)) -0.3413685E-01 Diamond 0.2354683E-01 Metallicity 0.1630312E+01 Ellipticity -0.2960338E+01 Gb(Abramov) 0.3203352E-01 Vb(Abramov) -0.2993019E-01 Hb(Abramov) 0.2103330E-02 Ex_ueg -0.7512846E-02 Ec_ueg -0.1448814E-02 Delta_ex -0.8954968E-02 Delta_ec 0.2096849E-02 Delta_et -0.1964671E-01 Pxc 0.5185515E+01 Qxc -0.4270678E+01 3,+1 52 3 -1 -1.427825 -1.346329 -0.555160 Rho 0.4695950E-01 |GRAD(Rho)| 0.1650573E-15 GRAD(Rho)x 0.1563782E-17 GRAD(Rho)y 0.1647056E-15 GRAD(Rho)z 0.1065652E-16 Laplacian 0.1937844E+00 (-1/4)Del**2(Rho)) -0.4844610E-01 Diamond 0.9251462E-01 Metallicity 0.2173536E+01 Ellipticity 0.2029005E-01 Gb(Abramov) 0.4984729E-01 Vb(Abramov) -0.5124848E-01 Hb(Abramov) -0.1401190E-02 Ex_ueg -0.1251266E-01 Ec_ueg -0.2247509E-02 Delta_ex -0.1580975E-01 Delta_ec 0.5970040E-02 Delta_et -0.6197005E-01 Pxc 0.5567348E+01 Qxc -0.2648181E+01 3,-1 53 3 -1 0.446117 1.648022 -1.583792 Rho 0.4884801E-01 |GRAD(Rho)| 0.2248601E-15 GRAD(Rho)x -0.3564918E-16 GRAD(Rho)y 0.7151266E-16 GRAD(Rho)z -0.2101836E-15 Laplacian 0.1991031E+00 (-1/4)Del**2(Rho)) -0.4977578E-01 Diamond 0.9933809E-01 Metallicity 0.2259158E+01 Ellipticity 0.2637761E-01 Gb(Abramov) 0.5192574E-01 Vb(Abramov) -0.5407570E-01 Hb(Abramov) -0.2149962E-02 Ex_ueg -0.1318806E-01 Ec_ueg -0.2351296E-02 Delta_ex -0.1636200E-01 Delta_ec 0.6056987E-02 Delta_et -0.6351416E-01 Pxc 0.5608847E+01 Qxc -0.2701344E+01 3,-1 54 3 -1 0.004384 2.767798 -3.325076 Rho 0.2254824E+00 |GRAD(Rho)| 0.9658391E-13 GRAD(Rho)x 0.2027644E-13 GRAD(Rho)y 0.6129879E-13 GRAD(Rho)z -0.7183159E-13 Laplacian 0.8359229E+00 (-1/4)Del**2(Rho)) -0.2089807E+00 Diamond 0.2734116E+01 Metallicity 0.6886018E+01 Ellipticity 0.2114472E-01 Gb(Abramov) 0.3791613E+00 Vb(Abramov) -0.5493419E+00 Hb(Abramov) -0.1701806E+00 Ex_ueg -0.1013605E+00 Ec_ueg -0.1344133E-01 Delta_ex -0.9932075E-01 Delta_ec 0.1871869E-01 Delta_et -0.2582474E+00 Pxc 0.7540956E+01 Qxc -0.5305967E+01 3,-1 55 3 -1 1.600685 1.736383 -0.386634 Rho 0.7830311E-01 |GRAD(Rho)| 0.5242624E-16 GRAD(Rho)x -0.6996492E-18 GRAD(Rho)y -0.5190618E-16 GRAD(Rho)z -0.7332764E-17 Laplacian 0.3050103E+00 (-1/4)Del**2(Rho)) -0.7625259E-01 Diamond 0.2763151E+00 Metallicity 0.3237901E+01 Ellipticity 0.7039725E-01 Gb(Abramov) 0.9198478E-01 Vb(Abramov) -0.1077170E+00 Hb(Abramov) -0.1573219E-01 Ex_ueg -0.2474137E-01 Ec_ueg -0.4030713E-02 Delta_ex -0.2796485E-01 Delta_ec 0.8709251E-02 Delta_et -0.1025083E+00 Pxc 0.6138212E+01 Qxc -0.3210936E+01 3,-1 56 3 +1 -0.803202 1.160621 -0.915231 Rho 0.1348217E-01 |GRAD(Rho)| 0.5973472E-14 GRAD(Rho)x 0.5677154E-14 GRAD(Rho)y 0.1807853E-14 GRAD(Rho)z -0.4289104E-15 Laplacian 0.5984051E-01 (-1/4)Del**2(Rho)) -0.1496013E-01 Diamond 0.2947777E-02 Metallicity 0.8794627E+00 Ellipticity -0.1462889E+01 Gb(Abramov) 0.1216623E-01 Vb(Abramov) -0.9372334E-02 Hb(Abramov) 0.2793897E-02 Ex_ueg -0.2369907E-02 Ec_ueg -0.5284162E-03 Delta_ex -0.3066838E-02 Delta_ec 0.8360598E-03 Delta_et -0.6406561E-02 Pxc 0.4484926E+01 Qxc -0.3668204E+01 3,+1 57 3 -1 -1.339000 -2.624020 0.132197 Rho 0.1387808E+00 |GRAD(Rho)| 0.3184490E-13 GRAD(Rho)x -0.1333226E-13 GRAD(Rho)y -0.1912935E-13 GRAD(Rho)z -0.2168908E-13 Laplacian 0.5821057E+00 (-1/4)Del**2(Rho)) -0.1455264E+00 Diamond 0.1071894E+01 Metallicity 0.4403796E+01 Ellipticity 0.3196838E-02 Gb(Abramov) 0.2038291E+00 Vb(Abramov) -0.2621317E+00 Hb(Abramov) -0.5830263E-01 Ex_ueg -0.5306698E-01 Ec_ueg -0.7729241E-02 Delta_ex -0.6130704E-01 Delta_ec 0.1500334E-01 Delta_et -0.1973707E+00 Pxc 0.6865743E+01 Qxc -0.4086227E+01 3,-1 58 3 -1 2.135025 2.603405 -1.148616 Rho 0.1230936E+00 |GRAD(Rho)| 0.2074703E-15 GRAD(Rho)x -0.6227386E-16 GRAD(Rho)y 0.9478299E-16 GRAD(Rho)z -0.1737298E-15 Laplacian 0.4681597E+00 (-1/4)Del**2(Rho)) -0.1170399E+00 Diamond 0.7551849E+00 Metallicity 0.4483442E+01 Ellipticity 0.5708134E-01 Gb(Abramov) 0.1654836E+00 Vb(Abramov) -0.2139272E+00 Hb(Abramov) -0.4844364E-01 Ex_ueg -0.4522365E-01 Ec_ueg -0.6744086E-02 Delta_ex -0.4801324E-01 Delta_ec 0.1262252E-01 Delta_et -0.1632315E+00 Pxc 0.6705676E+01 Qxc -0.3803777E+01 3,-1 59 3 -1 2.730032 3.173266 0.087413 Rho 0.2270365E+00 |GRAD(Rho)| 0.8050509E-13 GRAD(Rho)x -0.1395791E-13 GRAD(Rho)y -0.7398135E-13 GRAD(Rho)z -0.2851327E-13 Laplacian 0.8157281E+00 (-1/4)Del**2(Rho)) -0.2039320E+00 Diamond 0.2717873E+01 Metallicity 0.7137734E+01 Ellipticity 0.3239320E-01 Gb(Abramov) 0.3785568E+00 Vb(Abramov) -0.5531816E+00 Hb(Abramov) -0.1746248E+00 Ex_ueg -0.1022930E+00 Ec_ueg -0.1354759E-01 Delta_ex -0.9725289E-01 Delta_ec 0.1851342E-01 Delta_et -0.2566690E+00 Pxc 0.7550643E+01 Qxc -0.5253103E+01 3,-1 60 3 -1 -2.851351 -0.552957 -1.745206 Rho 0.1297352E+00 |GRAD(Rho)| 0.2157980E-14 GRAD(Rho)x -0.1212808E-14 GRAD(Rho)y -0.1768090E-14 GRAD(Rho)z -0.2446019E-15 Laplacian 0.4837705E+00 (-1/4)Del**2(Rho)) -0.1209426E+00 Diamond 0.8329336E+00 Metallicity 0.4735909E+01 Ellipticity 0.5291080E-01 Gb(Abramov) 0.1760906E+00 Vb(Abramov) -0.2312386E+00 Hb(Abramov) -0.5514800E-01 Ex_ueg -0.4850599E-01 Ec_ueg -0.7159188E-02 Delta_ex -0.5026296E-01 Delta_ec 0.1291942E-01 Delta_et -0.1686303E+00 Pxc 0.6775348E+01 Qxc -0.3890497E+01 3,-1 61 3 -1 2.528106 0.048134 3.249195 Rho 0.2275956E+00 |GRAD(Rho)| 0.7903813E-15 GRAD(Rho)x -0.4733898E-16 GRAD(Rho)y -0.2533509E-15 GRAD(Rho)z -0.7471779E-15 Laplacian 0.8130188E+00 (-1/4)Del**2(Rho)) -0.2032547E+00 Diamond 0.2721739E+01 Metallicity 0.7190938E+01 Ellipticity 0.3050819E-01 Gb(Abramov) 0.3791018E+00 Vb(Abramov) -0.5549489E+00 Hb(Abramov) -0.1758471E+00 Ex_ueg -0.1026290E+00 Ec_ueg -0.1358585E-01 Delta_ex -0.9701947E-01 Delta_ec 0.1848851E-01 Delta_et -0.2565595E+00 Pxc 0.7554112E+01 Qxc -0.5247554E+01 3,-1 62 3 -1 -3.129271 0.520691 -2.676252 Rho 0.2246784E+00 |GRAD(Rho)| 0.3628086E-10 GRAD(Rho)x -0.1149712E-10 GRAD(Rho)y 0.1663802E-11 GRAD(Rho)z -0.3437075E-10 Laplacian 0.8378714E+00 (-1/4)Del**2(Rho)) -0.2094678E+00 Diamond 0.2730249E+01 Metallicity 0.6829223E+01 Ellipticity 0.2886478E-01 Gb(Abramov) 0.3780623E+00 Vb(Abramov) -0.5466568E+00 Hb(Abramov) -0.1685945E+00 Ex_ueg -0.1008788E+00 Ec_ueg -0.1338641E-01 Delta_ex -0.9946883E-01 Delta_ec 0.1879736E-01 Delta_et -0.2593515E+00 Pxc 0.7535916E+01 Qxc -0.5291637E+01 3,-1 63 3 -1 2.448816 1.835576 0.657783 Rho 0.1322791E+00 |GRAD(Rho)| 0.5214484E-15 GRAD(Rho)x 0.1656254E-15 GRAD(Rho)y 0.2598765E-15 GRAD(Rho)z -0.4206433E-15 Laplacian 0.5426555E+00 (-1/4)Del**2(Rho)) -0.1356639E+00 Diamond 0.9453202E+00 Metallicity 0.4360882E+01 Ellipticity 0.1556175E-01 Gb(Abramov) 0.1890449E+00 Vb(Abramov) -0.2424260E+00 Hb(Abramov) -0.5338107E-01 Ex_ueg -0.4977830E-01 Ec_ueg -0.7318965E-02 Delta_ex -0.5651471E-01 Delta_ec 0.1419276E-01 Delta_et -0.1854054E+00 Pxc 0.6801275E+01 Qxc -0.3981939E+01 3,-1 64 3 -1 -0.550390 1.075221 0.868779 Rho 0.2299896E+00 |GRAD(Rho)| 0.6917954E-15 GRAD(Rho)x 0.6742964E-15 GRAD(Rho)y 0.1540450E-15 GRAD(Rho)z 0.1324193E-16 Laplacian 0.1050687E+01 (-1/4)Del**2(Rho)) -0.2626718E+00 Diamond 0.3640435E+01 Metallicity 0.5662218E+01 Ellipticity 0.5932911E-02 Gb(Abramov) 0.4229987E+00 Vb(Abramov) -0.5833256E+00 Hb(Abramov) -0.1603269E+00 Ex_ueg -0.1040709E+00 Ec_ueg -0.1374987E-01 Delta_ex -0.1261637E+00 Delta_ec 0.2461095E-01 Delta_et -0.3449631E+00 Pxc 0.7568865E+01 Qxc -0.5126325E+01 3,-1 65 3 -1 0.388929 1.351007 -3.145655 Rho 0.2304227E+00 |GRAD(Rho)| 0.1265514E-15 GRAD(Rho)x -0.4061692E-16 GRAD(Rho)y 0.2482823E-16 GRAD(Rho)z 0.1172565E-15 Laplacian 0.8118635E+00 (-1/4)Del**2(Rho)) -0.2029659E+00 Diamond 0.2771531E+01 Metallicity 0.7350876E+01 Ellipticity 0.8111662E-03 Gb(Abramov) 0.3839734E+00 Vb(Abramov) -0.5649809E+00 Hb(Abramov) -0.1810075E+00 Ex_ueg -0.1043323E+00 Ec_ueg -0.1377958E-01 Delta_ex -0.9726513E-01 Delta_ec 0.1852705E-01 Delta_et -0.2577984E+00 Pxc 0.7571518E+01 Qxc -0.5249898E+01 3,-1 66 3 -1 -2.265789 -1.958984 -1.299922 Rho 0.1417290E+00 |GRAD(Rho)| 0.1553005E-15 GRAD(Rho)x 0.1257810E-15 GRAD(Rho)y -0.4175534E-16 GRAD(Rho)z 0.8095602E-16 Laplacian 0.5313594E+00 (-1/4)Del**2(Rho)) -0.1328398E+00 Diamond 0.1013263E+01 Metallicity 0.4996390E+01 Ellipticity 0.5126637E-01 Gb(Abramov) 0.1991798E+00 Vb(Abramov) -0.2655198E+00 Hb(Abramov) -0.6633998E-01 Ex_ueg -0.5457540E-01 Ec_ueg -0.7916174E-02 Delta_ex -0.5635517E-01 Delta_ec 0.1381310E-01 Delta_et -0.1826852E+00 Pxc 0.6894163E+01 Qxc -0.4079835E+01 3,-1 67 3 -1 -0.715966 0.285500 0.184854 Rho 0.1862150E+00 |GRAD(Rho)| 0.4988459E-12 GRAD(Rho)x 0.3192032E-12 GRAD(Rho)y 0.2890527E-12 GRAD(Rho)z 0.2518035E-12 Laplacian 0.5578877E+00 (-1/4)Del**2(Rho)) -0.1394719E+00 Diamond 0.1640621E+01 Metallicity 0.7500508E+01 Ellipticity 0.3555052E-01 Gb(Abramov) 0.2673330E+00 Vb(Abramov) -0.3951941E+00 Hb(Abramov) -0.1278611E+00 Ex_ueg -0.7853643E-01 Ec_ueg -0.1080085E-01 Delta_ex -0.6453546E-01 Delta_ec 0.1571901E-01 Delta_et -0.2220022E+00 Pxc 0.7271317E+01 Qxc -0.4105568E+01 3,-1 68 3 -1 3.350494 1.950277 -0.536497 Rho 0.2297658E+00 |GRAD(Rho)| 0.8969397E-13 GRAD(Rho)x -0.7711074E-13 GRAD(Rho)y 0.3582548E-13 GRAD(Rho)z 0.2855656E-13 Laplacian 0.8111626E+00 (-1/4)Del**2(Rho)) -0.2027906E+00 Diamond 0.2756621E+01 Metallicity 0.7322301E+01 Ellipticity 0.2195592E-01 Gb(Abramov) 0.3826761E+00 Vb(Abramov) -0.5625616E+00 Hb(Abramov) -0.1798855E+00 Ex_ueg -0.1039359E+00 Ec_ueg -0.1373452E-01 Delta_ex -0.9709226E-01 Delta_ec 0.1849583E-01 Delta_et -0.2571999E+00 Pxc 0.7567493E+01 Qxc -0.5249415E+01 3,-1 69 3 -1 -0.808636 -1.790461 3.184326 Rho 0.2290738E+00 |GRAD(Rho)| 0.2680525E-14 GRAD(Rho)x 0.1404584E-14 GRAD(Rho)y -0.1725020E-14 GRAD(Rho)z -0.1495548E-14 Laplacian 0.8057028E+00 (-1/4)Del**2(Rho)) -0.2014257E+00 Diamond 0.2728172E+01 Metallicity 0.7334953E+01 Ellipticity 0.2738298E-02 Gb(Abramov) 0.3805252E+00 Vb(Abramov) -0.5596246E+00 Hb(Abramov) -0.1790994E+00 Ex_ueg -0.1035187E+00 Ec_ueg -0.1368709E-01 Delta_ex -0.9636357E-01 Delta_ec 0.1838751E-01 Delta_et -0.2556532E+00 Pxc 0.7563241E+01 Qxc -0.5240708E+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 32 43 69 41 31 35 65 53 34 54 38 62 68 55 63 58 59 66 40 52 30 57 60 37 50 39 47 36 61 49 44 67 45 64 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 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 1.887884 2.460727 1.735742 1.917486 1.739384 2.019387 1.733291 2.358778 1.914303 1.740267 1.927010 1.742192 1.734569 2.163934 1.938379 1.981179 1.738949 1.923831 1.730588 2.368762 1.739395 1.913200 1.960547 2.224197 1.730264 1.939180 2.138377 1.922827 1.738251 1.734855 1.602864 1.594716 1.612333 1.497527 1.888355 2.461642 1.735798 1.917848 1.739415 2.020487 1.733351 2.360262 1.914859 1.740282 1.927434 1.742230 1.734607 2.165345 1.939094 1.982248 1.738968 1.924528 1.730651 2.370074 1.739412 1.913514 1.961508 2.225743 1.730345 1.939824 2.139626 1.923573 1.738279 1.734886 1.603050 1.594813 1.612412 1.497535 23 29 21 26 21 25 21 27 23 21 23 21 21 25 23 23 20 23 21 27 21 23 23 25 21 23 25 25 21 21 21 20 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 28 29 Mo O Mo O O Mo O Mo Mo O Mo O O O O O P O O O O O O O O O O O O 2.2405 -0.9403 2.2543 -0.7253 -0.7124 2.1986 -0.7186 2.2588 2.1800 -0.9456 2.2049 -0.7161 -1.0199 -1.0314 -1.0301 -0.8792 2.0059 -0.7192 -0.7161 -0.9490 -0.9423 -0.7262 -0.9673 -0.7334 -0.7233 -0.9742 -0.7247 -0.7297 -0.7186 1.9606 1.9443 1.9604 1.9808 1.9752 1.9891 1.9770 1.9675 1.9844 1.9439 1.9852 1.9808 1.8970 1.8943 1.8971 1.9104 2.5769 1.9751 1.9789 1.9359 1.9430 1.9747 1.9435 1.9797 1.9767 1.9347 1.9767 1.9750 1.9777 6.1244 4.9665 6.1197 4.7109 4.7054 6.1288 4.7083 6.1122 6.1393 4.9716 6.1313 4.7014 5.0867 5.1025 5.0963 4.9296 7.6070 4.7119 4.7034 4.9851 4.9698 4.7195 4.9948 4.7208 4.7140 5.0147 4.7156 4.7226 4.7078 3.6745 0.0296 3.6656 0.0337 0.0318 3.6835 0.0333 3.6615 3.6963 0.0301 3.6786 0.0339 0.0363 0.0346 0.0366 0.0392 0.8103 0.0321 0.0338 0.0279 0.0295 0.0320 0.0290 0.0329 0.0326 0.0247 0.0324 0.0321 0.0331 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 Mo O Mo O O Mo O Mo Mo O Mo O O O O O P O O O O O O O O O O O O 3.109897 -1.194681 3.103579 -1.003335 -1.000404 3.111424 -0.996854 3.118279 3.103499 -1.200207 3.112262 -0.992917 -1.127261 -1.127961 -1.134574 -0.963541 1.997484 -0.995527 -0.990640 -1.229172 -1.200838 -1.003081 -1.229334 -1.012815 -1.000115 -1.248369 -1.001968 -1.007519 -0.995311 2.334038 -0.967818 2.325128 -0.765348 -0.779969 2.332715 -0.755162 2.342737 2.330404 -0.961855 2.333124 -0.751889 -0.925018 -0.928383 -0.934140 -0.894381 1.631055 -0.768348 -0.737468 -0.946310 -0.961344 -0.776779 -0.957370 -0.776130 -0.767159 -0.972210 -0.771844 -0.776598 -0.753678 2.422380 -1.030565 2.369489 -0.771974 -0.788212 2.502578 -0.784073 2.450209 2.468096 -1.051576 2.507606 -0.777075 -0.962798 -0.956910 -1.027284 -0.887744 1.707079 -0.740511 -0.742960 -1.038503 -1.011759 -0.753278 -1.061223 -0.801672 -0.799728 -1.108577 -0.793272 -0.755542 -0.782202 -1.58623670 -2.77082604 -0.61199541 3.25087099 2.60499571 -25.56360060 -33.35433292 10.22745834 31.49211894 -12.83245405 -179.8400 227.9786 -90.3488 -191.3466 -12.1936 -245.7504 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 Feb10-2023 18:00:09 Nodes: 1 Procs: 1 0 Feb10-2023 18:00:10 Nodes: 1 Procs: 1 Feb10-2023 18:00:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb10-2023 18:00:11 Nodes: 1 Procs: 1 Feb10-2023 18:00:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb10-2023 18:00:13 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -9.00783736 -9.02389653 -9.02661400 -9.02767323 -9.02917917 -9.02951906 -9.03002228 -9.03032053 -9.03067182 -9.03082887 -9.03098624 -9.03102219 -9.03105033 -9.03098813 -9.03107360 -9.03103756 -9.03091183 -9.03103741 -9.03107656 -9.03109281 -9.03112829 -9.03114312 -9.03116044 -9.03116874 -9.03116145 GEOMETRY CONVERGED