ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov14-2019 09:43:08 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 895.6280000000007 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13 3 -3 4.357102 6.623918 11.835175 Rho 0.3194333E+03 3,-3 14 3 -3 6.143606 8.375539 10.227167 Rho 0.3190705E+03 3,-3 15 3 -3 6.868998 5.689542 10.964651 Rho 0.3187729E+03 3,-3 16 3 -3 5.331111 2.395207 5.698518 Rho 0.3194816E+03 3,-3 17 3 -3 3.808120 9.391459 11.720194 Rho 0.3194807E+03 3,-3 18 3 -3 5.128764 6.197563 8.806792 Rho 0.3192735E+03 3,-3 19 3 -3 3.100573 7.790058 9.399935 Rho 0.3191573E+03 3,-3 20 3 -3 2.581388 2.689717 5.343029 Rho 0.3194843E+03 3,-3 21 3 -3 8.045643 2.894567 10.250221 Rho 0.3195478E+03 3,-3 22 3 -3 2.609511 3.861269 10.128518 Rho 0.3194220E+03 3,-3 23 3 -3 5.308928 3.614626 10.990231 Rho 0.3192043E+03 3,-3 24 3 -3 8.910734 7.668352 9.923698 Rho 0.3195256E+03 3,-3 25 3 -3 3.680434 7.689440 6.680669 Rho 0.3195718E+03 3,-3 26 3 -3 3.634469 1.310349 10.791989 Rho 0.3195282E+03 3,-3 27 3 -3 5.984416 5.806089 11.405597 Rho 0.4465927E+00 3,-3 28 3 -3 1.894371 5.076670 8.992701 Rho 0.4402096E+00 3,-3 29 3 -1 2.184022 4.660326 9.363086 Rho 0.3348046E-01 |GRAD(Rho)| 0.4606175E-15 GRAD(Rho)x -0.1965798E-15 GRAD(Rho)y 0.4100500E-15 GRAD(Rho)z -0.7337486E-16 Laplacian 0.1062897E+00 (-1/4)Del**2(Rho)) -0.2657243E-01 Diamond 0.4733240E-01 Metallicity 0.2254799E+01 Ellipticity 0.4018273E-01 Gb(Abramov) 0.2770086E-01 Vb(Abramov) -0.2882930E-01 Hb(Abramov) -0.1128436E-02 Ex_ueg -0.7969670E-02 Ec_ueg -0.1524492E-02 Delta_ex -0.9104844E-02 Delta_ec 0.5290078E-02 Delta_et -0.5009937E-01 Pxc 0.5227756E+01 Qxc -0.1721117E+01 3,-1 30 3 +1 3.329913 4.289959 8.400708 Rho 0.4003041E-02 |GRAD(Rho)| 0.2788412E-14 GRAD(Rho)x -0.6985820E-15 GRAD(Rho)y 0.1446150E-14 GRAD(Rho)z 0.2279447E-14 Laplacian 0.1268943E-01 (-1/4)Del**2(Rho)) -0.3172358E-02 Diamond 0.1068797E-03 Metallicity 0.5480511E+00 Ellipticity -0.1215963E+01 Gb(Abramov) 0.2404674E-02 Vb(Abramov) -0.1636991E-02 Hb(Abramov) 0.7676836E-03 Ex_ueg -0.4694310E-03 Ec_ueg -0.1042651E-03 Delta_ex -0.4641823E-03 Delta_ec 0.1484302E-03 Delta_et -0.8573313E-03 Pxc 0.4502281E+01 Qxc -0.3127278E+01 3,+1 31 3 +1 4.074068 4.759090 9.276890 Rho 0.3909673E-02 |GRAD(Rho)| 0.2876016E-17 GRAD(Rho)x -0.2493665E-17 GRAD(Rho)y 0.1199399E-17 GRAD(Rho)z -0.7839290E-18 Laplacian 0.1194300E-01 (-1/4)Del**2(Rho)) -0.2985751E-02 Diamond 0.1483692E-03 Metallicity 0.5598440E+00 Ellipticity -0.2135721E+01 Gb(Abramov) 0.2269093E-02 Vb(Abramov) -0.1552435E-02 Hb(Abramov) 0.7166577E-03 Ex_ueg -0.4548892E-03 Ec_ueg -0.1002976E-03 Delta_ex -0.5000392E-03 Delta_ec 0.2569207E-03 Delta_et -0.1344824E-02 Pxc 0.4535394E+01 Qxc -0.1946278E+01 3,+1 32 3 -1 3.236908 3.352404 10.013871 Rho 0.2126592E+00 |GRAD(Rho)| 0.4161981E-13 GRAD(Rho)x 0.3300138E-13 GRAD(Rho)y -0.2522982E-13 GRAD(Rho)z -0.2563921E-14 Laplacian 0.8208011E+00 (-1/4)Del**2(Rho)) -0.2052003E+00 Diamond 0.2474417E+01 Metallicity 0.6360853E+01 Ellipticity 0.3492363E-01 Gb(Abramov) 0.3543416E+00 Vb(Abramov) -0.5034830E+00 Hb(Abramov) -0.1491414E+00 Ex_ueg -0.9374839E-01 Ec_ueg -0.1256963E-01 Delta_ex -0.9588534E-01 Delta_ec 0.1838049E-01 Delta_et -0.2515819E+00 Pxc 0.7458324E+01 Qxc -0.5216692E+01 3,-1 33 3 -1 3.787547 1.979301 10.375553 Rho 0.2261986E+00 |GRAD(Rho)| 0.3042315E-14 GRAD(Rho)x -0.1873501E-15 GRAD(Rho)y 0.2442491E-14 GRAD(Rho)z -0.1804112E-14 Laplacian 0.8600486E+00 (-1/4)Del**2(Rho)) -0.2150121E+00 Diamond 0.2800585E+01 Metallicity 0.6728319E+01 Ellipticity 0.2818854E-01 Gb(Abramov) 0.3844531E+00 Vb(Abramov) -0.5538941E+00 Hb(Abramov) -0.1694410E+00 Ex_ueg -0.1017899E+00 Ec_ueg -0.1349028E-01 Delta_ex -0.1021378E+00 Delta_ec 0.1900277E-01 Delta_et -0.2612258E+00 Pxc 0.7545428E+01 Qxc -0.5374889E+01 3,-1 34 3 -1 3.693016 2.439768 8.919824 Rho 0.1116221E+00 |GRAD(Rho)| 0.4985463E-13 GRAD(Rho)x -0.1942890E-15 GRAD(Rho)y 0.4983861E-13 GRAD(Rho)z 0.1249001E-14 Laplacian 0.4607788E+00 (-1/4)Del**2(Rho)) -0.1151947E+00 Diamond 0.6484261E+00 Metallicity 0.3869941E+01 Ellipticity 0.2940118E-01 Gb(Abramov) 0.1510959E+00 Vb(Abramov) -0.1869971E+00 Hb(Abramov) -0.3590121E-01 Ex_ueg -0.3969343E-01 Ec_ueg -0.6034302E-02 Delta_ex -0.4599085E-01 Delta_ec 0.1238145E-01 Delta_et -0.1568494E+00 Pxc 0.6577966E+01 Qxc -0.3714497E+01 3,-1 35 3 -1 4.661744 2.683730 6.047094 Rho 0.2210300E+00 |GRAD(Rho)| 0.1078010E-14 GRAD(Rho)x 0.9992007E-15 GRAD(Rho)y 0.4163336E-16 GRAD(Rho)z -0.4024558E-15 Laplacian 0.8253011E+00 (-1/4)Del**2(Rho)) -0.2063253E+00 Diamond 0.2622956E+01 Metallicity 0.6746616E+01 Ellipticity 0.1480587E-02 Gb(Abramov) 0.3695497E+00 Vb(Abramov) -0.5327742E+00 Hb(Abramov) -0.1632245E+00 Ex_ueg -0.9870063E-01 Ec_ueg -0.1313763E-01 Delta_ex -0.9747929E-01 Delta_ec 0.1845531E-01 Delta_et -0.2538292E+00 Pxc 0.7512816E+01 Qxc -0.5281909E+01 3,-1 36 3 -1 3.645576 2.557808 7.314626 Rho 0.1480453E+00 |GRAD(Rho)| 0.4738533E-14 GRAD(Rho)x -0.3226586E-14 GRAD(Rho)y 0.2206568E-14 GRAD(Rho)z 0.2678413E-14 Laplacian 0.5953157E+00 (-1/4)Del**2(Rho)) -0.1488289E+00 Diamond 0.1175825E+01 Metallicity 0.4795753E+01 Ellipticity 0.4692435E-01 Gb(Abramov) 0.2181771E+00 Vb(Abramov) -0.2875252E+00 Hb(Abramov) -0.6934815E-01 Ex_ueg -0.5784216E-01 Ec_ueg -0.8318502E-02 Delta_ex -0.6360682E-01 Delta_ec 0.1494154E-01 Delta_et -0.1980557E+00 Pxc 0.6953435E+01 Qxc -0.4257044E+01 3,-1 37 3 +1 5.805151 6.869003 10.868179 Rho 0.1015967E-01 |GRAD(Rho)| 0.3657709E-16 GRAD(Rho)x 0.1458252E-16 GRAD(Rho)y 0.2946319E-16 GRAD(Rho)z -0.1603603E-16 Laplacian 0.3897424E-01 (-1/4)Del**2(Rho)) -0.9743561E-02 Diamond 0.1200332E-02 Metallicity 0.8426265E+00 Ellipticity -0.1437394E+01 Gb(Abramov) 0.7864071E-02 Vb(Abramov) -0.5984581E-02 Hb(Abramov) 0.1879490E-02 Ex_ueg -0.1625142E-02 Ec_ueg -0.3752939E-03 Delta_ex -0.1818483E-02 Delta_ec 0.4782158E-03 Delta_et -0.3464645E-02 Pxc 0.4330320E+01 Qxc -0.3802642E+01 3,+1 38 3 -1 5.294694 8.198099 10.476722 Rho 0.1416325E+00 |GRAD(Rho)| 0.1689731E-15 GRAD(Rho)x 0.1665335E-15 GRAD(Rho)y -0.2775558E-16 GRAD(Rho)z 0.6938894E-17 Laplacian 0.5884216E+00 (-1/4)Del**2(Rho)) -0.1471054E+00 Diamond 0.1100489E+01 Metallicity 0.4506743E+01 Ellipticity 0.3565464E-01 Gb(Abramov) 0.2085646E+00 Vb(Abramov) -0.2700239E+00 Hb(Abramov) -0.6145924E-01 Ex_ueg -0.5452583E-01 Ec_ueg -0.7910044E-02 Delta_ex -0.6217449E-01 Delta_ec 0.1490218E-01 Delta_et -0.1962358E+00 Pxc 0.6893240E+01 Qxc -0.4172174E+01 3,-1 39 3 +1 5.203532 7.273394 9.695155 Rho 0.1713568E-01 |GRAD(Rho)| 0.5171951E-16 GRAD(Rho)x -0.1214306E-16 GRAD(Rho)y -0.4401861E-16 GRAD(Rho)z -0.2428613E-16 Laplacian 0.6068000E-01 (-1/4)Del**2(Rho)) -0.1517000E-01 Diamond 0.4241564E-02 Metallicity 0.1293411E+01 Ellipticity -0.2314596E+01 Gb(Abramov) 0.1338351E-01 Vb(Abramov) -0.1159701E-01 Hb(Abramov) 0.1786493E-02 Ex_ueg -0.3262773E-02 Ec_ueg -0.7015543E-03 Delta_ex -0.3329795E-02 Delta_ec 0.8752702E-03 Delta_et -0.7096960E-02 Pxc 0.4650777E+01 Qxc -0.3804305E+01 3,+1 40 3 -1 6.209703 6.679596 9.030967 Rho 0.3416106E-01 |GRAD(Rho)| 0.3195119E-15 GRAD(Rho)x -0.2810252E-15 GRAD(Rho)y -0.1309716E-15 GRAD(Rho)z -0.7719519E-16 Laplacian 0.1411311E+00 (-1/4)Del**2(Rho)) -0.3528277E-01 Diamond 0.4484092E-01 Metallicity 0.1756074E+01 Ellipticity 0.2160382E-01 Gb(Abramov) 0.3384838E-01 Vb(Abramov) -0.3241398E-01 Hb(Abramov) 0.1434399E-02 Ex_ueg -0.8186412E-02 Ec_ueg -0.1560170E-02 Delta_ex -0.1072747E-01 Delta_ec 0.4499503E-02 Delta_et -0.4284234E-01 Pxc 0.5247128E+01 Qxc -0.2384145E+01 3,-1 41 3 +1 5.280381 3.288546 9.751886 Rho 0.4073161E-01 |GRAD(Rho)| 0.2077983E-15 GRAD(Rho)x -0.1431147E-15 GRAD(Rho)y -0.1101549E-15 GRAD(Rho)z -0.1027824E-15 Laplacian 0.1507158E+00 (-1/4)Del**2(Rho)) -0.3767895E-01 Diamond 0.2508122E-01 Metallicity 0.2204654E+01 Ellipticity -0.1991352E+01 Gb(Abramov) 0.3896414E-01 Vb(Abramov) -0.4024933E-01 Hb(Abramov) -0.1285190E-02 Ex_ueg -0.1035048E-01 Ec_ueg -0.1909352E-02 Delta_ex -0.9931733E-02 Delta_ec 0.1186311E-02 Delta_et -0.1142675E-01 Pxc 0.5420941E+01 Qxc -0.8371948E+01 3,+1 42 3 -1 6.821242 4.887232 10.388451 Rho 0.1022510E+00 |GRAD(Rho)| 0.1464347E-15 GRAD(Rho)x -0.9318718E-16 GRAD(Rho)y 0.1110223E-15 GRAD(Rho)z -0.2081668E-16 Laplacian 0.3773268E+00 (-1/4)Del**2(Rho)) -0.9433170E-01 Diamond 0.4879537E+00 Metallicity 0.4083267E+01 Ellipticity 0.9969020E-01 Gb(Abramov) 0.1270847E+00 Vb(Abramov) -0.1598377E+00 Hb(Abramov) -0.3275302E-01 Ex_ueg -0.3531356E-01 Ec_ueg -0.5461607E-02 Delta_ex -0.3706074E-01 Delta_ec 0.1064476E-01 Delta_et -0.1330328E+00 Pxc 0.6465782E+01 Qxc -0.3481596E+01 3,-1 43 3 -1 7.482199 3.410853 10.018474 Rho 0.2316011E+00 |GRAD(Rho)| 0.2357632E-14 GRAD(Rho)x 0.1915135E-14 GRAD(Rho)y 0.5551115E-16 GRAD(Rho)z -0.1373901E-14 Laplacian 0.8595162E+00 (-1/4)Del**2(Rho)) -0.2148790E+00 Diamond 0.2890403E+01 Metallicity 0.7002612E+01 Ellipticity 0.9097573E-02 Gb(Abramov) 0.3940385E+00 Vb(Abramov) -0.5731979E+00 Hb(Abramov) -0.1791594E+00 Ex_ueg -0.1050443E+00 Ec_ueg -0.1386045E-01 Delta_ex -0.1027650E+00 Delta_ec 0.1896913E-01 Delta_et -0.2614721E+00 Pxc 0.7578707E+01 Qxc -0.5417488E+01 3,-1 44 3 -1 8.202564 7.441243 9.618716 Rho 0.2265822E+00 |GRAD(Rho)| 0.1616986E-14 GRAD(Rho)x -0.1471046E-14 GRAD(Rho)y -0.6661338E-15 GRAD(Rho)z -0.8326673E-16 Laplacian 0.8814494E+00 (-1/4)Del**2(Rho)) -0.2203624E+00 Diamond 0.2859184E+01 Metallicity 0.6583528E+01 Ellipticity 0.1637217E-01 Gb(Abramov) 0.3887019E+00 Vb(Abramov) -0.5570414E+00 Hb(Abramov) -0.1683395E+00 Ex_ueg -0.1020202E+00 Ec_ueg -0.1351651E-01 Delta_ex -0.1046281E+00 Delta_ec 0.1929212E-01 Delta_et -0.2644965E+00 Pxc 0.7547818E+01 Qxc -0.5423360E+01 3,-1 45 3 +3 3.981172 4.511151 8.723713 Rho 0.3606661E-02 |GRAD(Rho)| 0.9877372E-15 GRAD(Rho)x 0.5145064E-15 GRAD(Rho)y 0.7983353E-15 GRAD(Rho)z 0.2712352E-15 Laplacian 0.1066753E-01 (-1/4)Del**2(Rho)) -0.2666884E-02 Diamond 0.6415144E-04 Metallicity 0.5479295E+00 Ellipticity -0.2980026E+00 Gb(Abramov) 0.2021467E-02 Vb(Abramov) -0.1376049E-02 Hb(Abramov) 0.6454172E-03 Ex_ueg -0.4085001E-03 Ec_ueg -0.8745353E-04 Delta_ex -0.3605775E-03 Delta_ec 0.8918376E-04 Delta_et -0.5410283E-03 Pxc 0.4671054E+01 Qxc -0.4043085E+01 3,+3 46 3 -1 3.932970 4.015275 6.575327 Rho 0.1476658E+00 |GRAD(Rho)| 0.3658180E-15 GRAD(Rho)x 0.2515349E-16 GRAD(Rho)y 0.3330669E-15 GRAD(Rho)z 0.1491862E-15 Laplacian 0.6295234E+00 (-1/4)Del**2(Rho)) -0.1573809E+00 Diamond 0.1229710E+01 Metallicity 0.4515796E+01 Ellipticity 0.1736314E-01 Gb(Abramov) 0.2233705E+00 Vb(Abramov) -0.2893602E+00 Hb(Abramov) -0.6598968E-01 Ex_ueg -0.5764454E-01 Ec_ueg -0.8294257E-02 Delta_ex -0.6711908E-01 Delta_ec 0.1563129E-01 Delta_et -0.2067160E+00 Pxc 0.6949934E+01 Qxc -0.4293894E+01 3,-1 47 3 +1 4.888538 4.590086 8.160878 Rho 0.5556036E-02 |GRAD(Rho)| 0.1229385E-15 GRAD(Rho)x -0.1423015E-18 GRAD(Rho)y 0.1205463E-15 GRAD(Rho)z 0.2413366E-16 Laplacian 0.2149426E-01 (-1/4)Del**2(Rho)) -0.5373566E-02 Diamond 0.3400196E-03 Metallicity 0.5587690E+00 Ellipticity -0.1358256E+01 Gb(Abramov) 0.4082808E-02 Vb(Abramov) -0.2792049E-02 Hb(Abramov) 0.1290758E-02 Ex_ueg -0.7267836E-03 Ec_ueg -0.1709192E-03 Delta_ex -0.8991317E-03 Delta_ec 0.3346068E-03 Delta_et -0.2012154E-02 Pxc 0.4252205E+01 Qxc -0.2687129E+01 3,+1 48 3 -1 7.082397 6.414874 10.138759 Rho 0.5613012E-01 |GRAD(Rho)| 0.1866228E-14 GRAD(Rho)x 0.6435824E-15 GRAD(Rho)y 0.1141448E-14 GRAD(Rho)z -0.1328798E-14 Laplacian 0.2254955E+00 (-1/4)Del**2(Rho)) -0.5637388E-01 Diamond 0.1352949E+00 Metallicity 0.2514598E+01 Ellipticity 0.4994896E-01 Gb(Abramov) 0.6120886E-01 Vb(Abramov) -0.6604384E-01 Hb(Abramov) -0.4834977E-02 Ex_ueg -0.1587254E-01 Ec_ueg -0.2756425E-02 Delta_ex -0.1916814E-01 Delta_ec 0.6813440E-02 Delta_et -0.7406708E-01 Pxc 0.5758378E+01 Qxc -0.2813284E+01 3,-1 49 3 -1 3.186282 2.842521 5.855785 Rho 0.2221135E+00 |GRAD(Rho)| 0.5179595E-15 GRAD(Rho)x 0.1665335E-15 GRAD(Rho)y 0.2081668E-15 GRAD(Rho)z 0.4440892E-15 Laplacian 0.8382096E+00 (-1/4)Del**2(Rho)) -0.2095524E+00 Diamond 0.2666911E+01 Metallicity 0.6697079E+01 Ellipticity 0.1043068E-01 Gb(Abramov) 0.3735998E+00 Vb(Abramov) -0.5376472E+00 Hb(Abramov) -0.1640474E+00 Ex_ueg -0.9934629E-01 Ec_ueg -0.1321144E-01 Delta_ex -0.9905410E-01 Delta_ec 0.1858288E-01 Delta_et -0.2551010E+00 Pxc 0.7519717E+01 Qxc -0.5330396E+01 3,-1 50 3 -1 6.214305 3.555282 9.130674 Rho 0.1746417E+00 |GRAD(Rho)| 0.1430018E-14 GRAD(Rho)x -0.1165734E-14 GRAD(Rho)y -0.8187895E-15 GRAD(Rho)z 0.1249001E-15 Laplacian 0.6599557E+00 (-1/4)Del**2(Rho)) -0.1649889E+00 Diamond 0.1611200E+01 Metallicity 0.5697418E+01 Ellipticity 0.4541265E-01 Gb(Abramov) 0.2666611E+00 Vb(Abramov) -0.3683333E+00 Hb(Abramov) -0.1016722E+00 Ex_ueg -0.7209672E-01 Ec_ueg -0.1003918E-01 Delta_ex -0.7364743E-01 Delta_ec 0.1619294E-01 Delta_et -0.2199515E+00 Pxc 0.7181536E+01 Qxc -0.4548120E+01 3,-1 51 3 -1 6.022505 3.814234 10.400283 Rho 0.1191550E+00 |GRAD(Rho)| 0.3908175E-15 GRAD(Rho)x -0.1804112E-15 GRAD(Rho)y -0.1353084E-15 GRAD(Rho)z 0.3191891E-15 Laplacian 0.4583993E+00 (-1/4)Del**2(Rho)) -0.1145998E+00 Diamond 0.7010270E+00 Metallicity 0.4337332E+01 Ellipticity 0.6522728E-01 Gb(Abramov) 0.1592428E+00 Vb(Abramov) -0.2038858E+00 Hb(Abramov) -0.4464299E-01 Ex_ueg -0.4330465E-01 Ec_ueg -0.6499341E-02 Delta_ex -0.4651347E-01 Delta_ec 0.1221010E-01 Delta_et -0.1566096E+00 Pxc 0.6662929E+01 Qxc -0.3809424E+01 3,-1 52 3 -1 3.690994 7.892902 10.036356 Rho 0.1641847E+00 |GRAD(Rho)| 0.8702781E-15 GRAD(Rho)x 0.6800116E-15 GRAD(Rho)y -0.4510281E-16 GRAD(Rho)z 0.5412337E-15 Laplacian 0.6369014E+00 (-1/4)Del**2(Rho)) -0.1592254E+00 Diamond 0.1425892E+01 Metallicity 0.5326338E+01 Ellipticity 0.6099498E-01 Gb(Abramov) 0.2474982E+00 Vb(Abramov) -0.3357711E+00 Hb(Abramov) -0.8827288E-01 Ex_ueg -0.6639906E-01 Ec_ueg -0.9357637E-02 Delta_ex -0.6983021E-01 Delta_ec 0.1559536E-01 Delta_et -0.2095525E+00 Pxc 0.7095708E+01 Qxc -0.4477626E+01 3,-1 53 3 -1 4.054893 8.759278 11.281909 Rho 0.2221031E+00 |GRAD(Rho)| 0.2217148E-14 GRAD(Rho)x 0.9992007E-15 GRAD(Rho)y -0.1831868E-14 GRAD(Rho)z -0.7494005E-15 Laplacian 0.8403358E+00 (-1/4)Del**2(Rho)) -0.2100839E+00 Diamond 0.2668911E+01 Metallicity 0.6679612E+01 Ellipticity 0.8303029E-02 Gb(Abramov) 0.3739358E+00 Vb(Abramov) -0.5377877E+00 Hb(Abramov) -0.1638519E+00 Ex_ueg -0.9934007E-01 Ec_ueg -0.1321073E-01 Delta_ex -0.9927690E-01 Delta_ec 0.1858164E-01 Delta_et -0.2548854E+00 Pxc 0.7519650E+01 Qxc -0.5342741E+01 3,-1 54 3 -1 6.711909 7.790020 9.775148 Rho 0.1226840E+00 |GRAD(Rho)| 0.1513952E-14 GRAD(Rho)x 0.8465451E-15 GRAD(Rho)y -0.1026956E-14 GRAD(Rho)z -0.7216450E-15 Laplacian 0.5040618E+00 (-1/4)Del**2(Rho)) -0.1260154E+00 Diamond 0.8011817E+00 Metallicity 0.4141038E+01 Ellipticity 0.2251806E-01 Gb(Abramov) 0.1709828E+00 Vb(Abramov) -0.2159501E+00 Hb(Abramov) -0.4496732E-01 Ex_ueg -0.4502312E-01 Ec_ueg -0.6718583E-02 Delta_ex -0.5154132E-01 Delta_ec 0.1339962E-01 Delta_et -0.1728419E+00 Pxc 0.6701282E+01 Qxc -0.3846476E+01 3,-1 55 3 -1 3.349051 7.131832 8.682535 Rho 0.9067686E-01 |GRAD(Rho)| 0.1709913E-15 GRAD(Rho)x -0.1040834E-16 GRAD(Rho)y -0.7632783E-16 GRAD(Rho)z -0.1526557E-15 Laplacian 0.3632342E+00 (-1/4)Del**2(Rho)) -0.9080855E-01 Diamond 0.3946347E+00 Metallicity 0.3472060E+01 Ellipticity 0.2454862E-01 Gb(Abramov) 0.1130878E+00 Vb(Abramov) -0.1353671E+00 Hb(Abramov) -0.2227927E-01 Ex_ueg -0.3008710E-01 Ec_ueg -0.4763839E-02 Delta_ex -0.3447373E-01 Delta_ec 0.1011073E-01 Delta_et -0.1228651E+00 Pxc 0.6315726E+01 Qxc -0.3409618E+01 3,-1 56 3 -1 3.644133 7.111086 7.230625 Rho 0.2310103E+00 |GRAD(Rho)| 0.1647987E-15 GRAD(Rho)x 0.1647987E-15 GRAD(Rho)y 0.0000000E+00 GRAD(Rho)z 0.0000000E+00 Laplacian 0.8562228E+00 (-1/4)Del**2(Rho)) -0.2140557E+00 Diamond 0.2871669E+01 Metallicity 0.6999685E+01 Ellipticity 0.3560789E-01 Gb(Abramov) 0.3924242E+00 Vb(Abramov) -0.5707927E+00 Hb(Abramov) -0.1783685E+00 Ex_ueg -0.1046872E+00 Ec_ueg -0.1381989E-01 Delta_ex -0.1023098E+00 Delta_ec 0.1892238E-01 Delta_et -0.2608518E+00 Pxc 0.7575107E+01 Qxc -0.5406814E+01 3,-1 57 3 -1 7.563971 6.178908 8.974034 Rho 0.1142810E+00 |GRAD(Rho)| 0.6230945E-14 GRAD(Rho)x -0.9298118E-15 GRAD(Rho)y 0.6078471E-14 GRAD(Rho)z 0.1006140E-14 Laplacian 0.4473763E+00 (-1/4)Del**2(Rho)) -0.1118441E+00 Diamond 0.6587691E+00 Metallicity 0.4145375E+01 Ellipticity 0.4826271E-01 Gb(Abramov) 0.1518353E+00 Vb(Abramov) -0.1918266E+00 Hb(Abramov) -0.3999125E-01 Ex_ueg -0.4095912E-01 Ec_ueg -0.6197986E-02 Delta_ex -0.4506232E-01 Delta_ec 0.1224023E-01 Delta_et -0.1561585E+00 Pxc 0.6608457E+01 Qxc -0.3681493E+01 3,-1 58 3 +1 7.227979 5.826483 9.761188 Rho 0.3423281E-01 |GRAD(Rho)| 0.7537319E-16 GRAD(Rho)x -0.1691355E-16 GRAD(Rho)y 0.6852158E-16 GRAD(Rho)z -0.2645453E-16 Laplacian 0.1348712E+00 (-1/4)Del**2(Rho)) -0.3371779E-01 Diamond 0.1914728E-01 Metallicity 0.1844017E+01 Ellipticity -0.1885123E+01 Gb(Abramov) 0.3284122E-01 Vb(Abramov) -0.3196466E-01 Hb(Abramov) 0.8765659E-03 Ex_ueg -0.8209344E-02 Ec_ueg -0.1563937E-02 Delta_ex -0.8554998E-02 Delta_ec 0.1261402E-02 Delta_et -0.1196434E-01 Pxc 0.5249154E+01 Qxc -0.6782132E+01 3,+1 59 3 -1 4.350621 7.275319 11.342465 Rho 0.2129570E+00 |GRAD(Rho)| 0.1249200E-12 GRAD(Rho)x -0.1812786E-15 GRAD(Rho)y 0.9858780E-13 GRAD(Rho)z -0.7671641E-13 Laplacian 0.8061917E+00 (-1/4)Del**2(Rho)) -0.2015479E+00 Diamond 0.2446011E+01 Metallicity 0.6491244E+01 Ellipticity 0.1234741E-01 Gb(Abramov) 0.3524147E+00 Vb(Abramov) -0.5032815E+00 Hb(Abramov) -0.1508668E+00 Ex_ueg -0.9392348E-01 Ec_ueg -0.1258977E-01 Delta_ex -0.9428480E-01 Delta_ec 0.1817480E-01 Delta_et -0.2492835E+00 Pxc 0.7460300E+01 Qxc -0.5187667E+01 3,-1 60 3 -1 5.428038 6.131287 11.511113 Rho 0.2992035E-01 |GRAD(Rho)| 0.1687225E-15 GRAD(Rho)x 0.1274564E-15 GRAD(Rho)y -0.1087251E-15 GRAD(Rho)z 0.2002471E-16 Laplacian 0.9683727E-01 (-1/4)Del**2(Rho)) -0.2420932E-01 Diamond 0.3572921E-01 Metallicity 0.2052021E+01 Ellipticity 0.6378138E-01 Gb(Abramov) 0.2441922E-01 Vb(Abramov) -0.2462911E-01 Hb(Abramov) -0.2098985E-03 Ex_ueg -0.6860261E-02 Ec_ueg -0.1339500E-02 Delta_ex -0.7987846E-02 Delta_ec 0.4620072E-02 Delta_et -0.4231235E-01 Pxc 0.5121511E+01 Qxc -0.1728944E+01 3,-1 61 3 -1 4.864678 2.967712 9.209844 Rho 0.7176689E-01 |GRAD(Rho)| 0.3299442E-15 GRAD(Rho)x 0.5551115E-16 GRAD(Rho)y -0.6245005E-16 GRAD(Rho)z -0.3191891E-15 Laplacian 0.2787039E+00 (-1/4)Del**2(Rho)) -0.6967598E-01 Diamond 0.2209241E+00 Metallicity 0.3064387E+01 Ellipticity 0.2198884E-01 Gb(Abramov) 0.8203635E-01 Vb(Abramov) -0.9439672E-01 Hb(Abramov) -0.1236037E-01 Ex_ueg -0.2202676E-01 Ec_ueg -0.3649396E-02 Delta_ex -0.2488987E-01 Delta_ec 0.7805763E-02 Delta_et -0.8987716E-01 Pxc 0.6035726E+01 Qxc -0.3188653E+01 3,-1 62 3 -1 4.688552 3.212238 10.456150 Rho 0.1391535E+00 |GRAD(Rho)| 0.2211755E-15 GRAD(Rho)x 0.4163336E-16 GRAD(Rho)y 0.9714451E-16 GRAD(Rho)z 0.1942890E-15 Laplacian 0.5303540E+00 (-1/4)Del**2(Rho)) -0.1325885E+00 Diamond 0.9813833E+00 Metallicity 0.4855166E+01 Ellipticity 0.8699418E-01 Gb(Abramov) 0.1956822E+00 Vb(Abramov) -0.2587759E+00 Hb(Abramov) -0.6309371E-01 Ex_ueg -0.5325706E-01 Ec_ueg -0.7752838E-02 Delta_ex -0.5591105E-01 Delta_ec 0.1369268E-01 Delta_et -0.1802683E+00 Pxc 0.6869363E+01 Qxc -0.4083282E+01 3,-1 63 3 -1 6.180692 5.778879 11.305317 Rho 0.3214149E+00 |GRAD(Rho)| 0.9919580E-15 GRAD(Rho)x -0.1906442E-15 GRAD(Rho)y 0.9403993E-15 GRAD(Rho)z -0.2515646E-15 Laplacian -0.1658904E+01 (-1/4)Del**2(Rho)) 0.4147260E+00 Diamond 0.5871604E+01 Metallicity -0.6264724E+01 Ellipticity 0.7588432E-02 Gb(Abramov) 0.1565400E+00 Vb(Abramov) -0.7278060E+00 Hb(Abramov) -0.5712660E+00 Ex_ueg -0.1626072E+00 Ec_ueg -0.2024910E-01 Delta_ex 0.1653290E+00 Delta_ec 0.5815578E-01 Delta_et -0.1381985E+01 Pxc 0.8030340E+01 Qxc 0.2842864E+01 3,-1 64 3 -1 7.358185 7.551198 8.410220 Rho 0.2239890E+00 |GRAD(Rho)| 0.1153444E-14 GRAD(Rho)x 0.1101549E-15 GRAD(Rho)y -0.5134781E-15 GRAD(Rho)z 0.1026956E-14 Laplacian 0.8999397E+00 (-1/4)Del**2(Rho)) -0.2249849E+00 Diamond 0.2865460E+01 Metallicity 0.6325733E+01 Ellipticity 0.2658789E-01 Gb(Abramov) 0.3871891E+00 Vb(Abramov) -0.5493932E+00 Hb(Abramov) -0.1622041E+00 Ex_ueg -0.1004664E+00 Ec_ueg -0.1333934E-01 Delta_ex -0.1064241E+00 Delta_ec 0.1962190E-01 Delta_et -0.2683095E+00 Pxc 0.7531581E+01 Qxc -0.5423743E+01 3,-1 65 3 -1 2.681836 6.044928 8.078535 Rho 0.1411113E+00 |GRAD(Rho)| 0.3252988E-13 GRAD(Rho)x -0.1582068E-14 GRAD(Rho)y -0.2597228E-13 GRAD(Rho)z -0.1952258E-13 Laplacian 0.5496407E+00 (-1/4)Del**2(Rho)) -0.1374102E+00 Diamond 0.1041661E+01 Metallicity 0.4795172E+01 Ellipticity 0.9882212E-01 Gb(Abramov) 0.2014243E+00 Vb(Abramov) -0.2654385E+00 Hb(Abramov) -0.6401417E-01 Ex_ueg -0.5425848E-01 Ec_ueg -0.7876962E-02 Delta_ex -0.5822156E-01 Delta_ec 0.1428464E-01 Delta_et -0.1887573E+00 Pxc 0.6888249E+01 Qxc -0.4075814E+01 3,-1 66 3 -1 3.796248 5.615597 7.242303 Rho 0.1129978E+00 |GRAD(Rho)| 0.3539071E-12 GRAD(Rho)x -0.5962592E-13 GRAD(Rho)y 0.2864237E-12 GRAD(Rho)z 0.1991393E-12 Laplacian 0.5072711E+00 (-1/4)Del**2(Rho)) -0.1268178E+00 Diamond 0.7239921E+00 Metallicity 0.3587755E+01 Ellipticity 0.1828370E-01 Gb(Abramov) 0.1603770E+00 Vb(Abramov) -0.1939363E+00 Hb(Abramov) -0.3355925E-01 Ex_ueg -0.4034702E-01 Ec_ueg -0.6118923E-02 Delta_ex -0.5077185E-01 Delta_ec 0.1358037E-01 Delta_et -0.1724014E+00 Pxc 0.6593811E+01 Qxc -0.3738622E+01 3,-1 67 3 -1 7.312585 4.704529 9.203780 Rho 0.1513579E+00 |GRAD(Rho)| 0.9247790E-13 GRAD(Rho)x -0.4032885E-13 GRAD(Rho)y -0.7159551E-13 GRAD(Rho)z 0.4242440E-13 Laplacian 0.6055047E+00 (-1/4)Del**2(Rho)) -0.1513762E+00 Diamond 0.1238514E+01 Metallicity 0.4892197E+01 Ellipticity 0.8076557E-01 Gb(Abramov) 0.2243445E+00 Vb(Abramov) -0.2973127E+00 Hb(Abramov) -0.7296829E-01 Ex_ueg -0.5957422E-01 Ec_ueg -0.8530493E-02 Delta_ex -0.6515114E-01 Delta_ec 0.1529536E-01 Delta_et -0.2037876E+00 Pxc 0.6983678E+01 Qxc -0.4259536E+01 3,-1 68 3 -1 4.418600 6.312821 8.371092 Rho 0.1895600E+00 |GRAD(Rho)| 0.5922093E-15 GRAD(Rho)x 0.3885781E-15 GRAD(Rho)y -0.2636780E-15 GRAD(Rho)z 0.3608225E-15 Laplacian 0.7342940E+00 (-1/4)Del**2(Rho)) -0.1835735E+00 Diamond 0.1930049E+01 Metallicity 0.5870222E+01 Ellipticity 0.3252555E-01 Gb(Abramov) 0.3019852E+00 Vb(Abramov) -0.4203969E+00 Hb(Abramov) -0.1184117E+00 Ex_ueg -0.8042309E-01 Ec_ueg -0.1102243E-01 Delta_ex -0.8330116E-01 Delta_ec 0.1700558E-01 Delta_et -0.2309822E+00 Pxc 0.7296314E+01 Qxc -0.4898459E+01 3,-1 69 3 -1 1.886734 5.221402 8.822510 Rho 0.3164124E+00 |GRAD(Rho)| 0.1972993E-13 GRAD(Rho)x 0.3636621E-14 GRAD(Rho)y 0.1308883E-13 GRAD(Rho)z -0.1430831E-13 Laplacian -0.1615165E+01 (-1/4)Del**2(Rho)) 0.4037912E+00 Diamond 0.5588208E+01 Metallicity -0.6268335E+01 Ellipticity 0.2262457E-02 Gb(Abramov) 0.1526557E+00 Vb(Abramov) -0.7091025E+00 Hb(Abramov) -0.5564469E+00 Ex_ueg -0.1592416E+00 Ec_ueg -0.1988154E-01 Delta_ex 0.1600607E+00 Delta_ec 0.5647955E-01 Delta_et -0.1334043E+01 Pxc 0.8009521E+01 Qxc 0.2833958E+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 36 46 35 49 50 67 42 43 51 61 34 32 62 33 66 65 68 55 56 57 64 54 48 40 44 59 38 53 52 69 60 63 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 13 15 22 9 10 16 20 7 8 15 21 23 7 9 22 23 26 10 11 18 19 25 8 12 14 15 18 24 13 14 17 19 28 27 27 28 1.901449 1.892143 1.747494 1.744288 1.845868 1.897728 2.071689 1.729156 2.000392 2.207164 2.011144 1.760947 1.935863 1.737536 1.993710 1.932156 1.806879 2.103542 1.730515 2.010728 1.739755 1.972587 2.316417 2.499133 1.735776 1.762363 1.914035 1.744190 1.864755 0.999341 1.871238 0.995239 1.810719 1.901875 1.892461 1.747545 1.744372 1.846130 1.898412 2.072637 1.729168 2.000733 2.207538 2.011600 1.761015 1.936484 1.737556 1.994097 1.932933 1.806978 2.104052 1.730540 2.011213 1.739784 1.973492 2.318027 2.499417 1.735804 1.762413 1.914408 1.744253 1.865082 0.999509 1.883794 0.995346 1.823058 23 23 21 22 22 23 25 21 23 25 23 21 25 22 23 23 23 25 23 23 21 23 27 29 21 21 25 23 23 20 27 17 26 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 Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O H H 2.2534 2.4238 2.1623 2.3778 2.1527 2.2958 -0.9302 -0.9134 -0.9740 -0.9912 -0.7661 -0.6786 -0.7744 -0.9876 -0.8644 -0.7246 -0.7329 -0.9061 -0.9442 -0.7184 -0.6815 -0.7593 -0.9146 -0.6836 -0.6680 -0.6895 0.3452 0.2915 0.0642 0.1561 0.1599 0.1338 0.1968 0.0715 1.9730 1.9578 1.9531 1.9462 1.8882 1.9894 1.9891 1.9540 1.8679 1.9876 1.9888 1.9735 1.9565 1.9868 1.9950 1.9893 1.9586 1.9889 1.9955 1.9924 0.5291 0.5631 -0.0644 -0.2475 -0.0937 -0.1709 -0.1025 -0.0946 4.9333 4.9339 5.0016 5.0294 4.8508 4.6662 4.7619 5.0154 4.9679 4.7152 4.7220 4.9115 4.9667 4.7093 4.6628 4.7472 4.9318 4.6716 4.6483 4.6743 0.1257 0.1454 3.7468 3.6675 3.7715 3.6594 3.7530 3.7273 0.0239 0.0218 0.0193 0.0155 0.0271 0.0229 0.0233 0.0181 0.0286 0.0218 0.0221 0.0211 0.0210 0.0223 0.0237 0.0228 0.0241 0.0232 0.0242 0.0228 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 Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O H H 2.554950 2.598722 2.554401 2.613600 2.596725 2.545649 -1.022286 -0.970241 -1.031307 -1.051909 -0.602003 -0.793062 -0.816175 -1.034022 -0.710904 -0.841603 -0.844286 -1.035742 -1.028886 -0.837614 -0.793333 -0.802969 -0.988268 -0.794637 -0.774549 -0.806095 0.051840 0.064004 1.990098 2.012406 1.970299 1.994985 2.021145 1.976815 -0.796215 -0.783541 -0.835803 -0.817464 -0.738035 -0.645029 -0.696642 -0.826413 -0.845702 -0.694147 -0.687235 -0.782717 -0.828620 -0.689906 -0.623566 -0.657323 -0.781302 -0.636478 -0.605604 -0.652030 0.320265 0.337760 2.075956 2.076610 2.011960 2.066922 2.085436 2.037966 -0.860271 -0.801610 -0.888315 -0.907699 -0.803690 -0.652960 -0.729410 -0.883779 -0.886610 -0.682329 -0.681275 -0.858117 -0.880694 -0.686953 -0.625381 -0.719030 -0.819328 -0.632664 -0.581050 -0.635750 0.399843 0.462221 -48.29212167 -50.90869301 -85.82567279 110.85968677 213.86563747 -297.34887205 -489.29679416 159.36677103 -526.32112572 -373.23240850 -154.7677 -71.3663 164.1026 -153.0661 -5.6688 -220.7663