ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jul21-2020 15:07:54 SINGLE POINT DFT PBEc PBEx TZP TZP TZP 831.6868000000003 AuxInfo=1/1/N:4;18;20;33;22;7;3;12;17;21;31;2;5;6;8;9;10;11;13;14;15;16;19;23;24;32;34/rA:34nHO1OMoOO1OO1OO1O1OO1O1O1O1OMoOMoOMoO1O1HHHHHHOO1MoO1/rB:;s1;;s4;s4;;s4;s4;;;;;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;;s21;s17;s28;;s2s19s31s32;s33;/rC:5.8013,-6.0068,-3.9083;8.2875,-3.7648,.7149;6.4262,-6.4217,-3.2464;1.7813,-7.5279,-3.9187;1.9326,-5.6071,-4.169;2.9064,-8.0867,-5.1925;.6757,-6.6169,-1.9638;.1801,-7.8178,-4.6534;1.9347,-8.9195,-2.6835;3.7873,-6.7019,-2.6869;4.6033,-4.9848,-4.7807;2.1507,-4.5909,-1.6158;3.2831,-11.0556,-1.908;.666,-10.8055,-.723;3.0741,-10.386,.7326;5.5344,-8.5152,-1.284;4.0711,-6.2403,-.0421;3.5181,-4.5042,-3.4019;6.6537,-5.9413,-.6281;2.2702,-10.0293,-.8357;1.9067,-8.0907,-.1302;5.2799,-6.7989,-1.5811;2.9212,-2.8787,-3.8597;4.7851,-4.2581,-2.1154;1.259,-5.7373,-1.8409;1.0908,-7.2329,-1.2709;2.7748,-5.0266,-.9851;7.2631,-4.9257,-2.5512;2.6979,-7.4965,-.088;4.5597,-5.4644,.3878;7.6832,-4.1103,-2.16;5.4576,-4.1272,.8248;6.8367,-3.7696,-.3255;6.5478,-2.0385,-.7053;/R:/0/N:4,18,20,6,8,12,11,23,24,21,13,14,15,5,9;22,33,3,17,10,16,31,2,32,34,19;7/E:(2,3)(4,5)(6,10)(7,8,9,11,12,13)(14,15);(3,4)(5,6)(8,9,10);/CRV:4.1,5.1,7.1,8.1,9.1,11.1,12.1,13.1;5.1,6.1,8.1,9.1,10.1; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.H ADF 2019 Jul21-2020 15:07:53 1 1 Hydrogen TZP t21.O ADF 2019 Jul21-2020 15:07:53 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Jul21-2020 15:07:52 1 1 Molybdenum TZP 4p NOSYM -7 H O O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H H H O O Mo O 1.00782500 15.99491400 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 15.99491400 15.99491400 97.90540600 15.99491400 1.000000 298.150000 12830.2315 26841.5046 34255.2023 1 NOSYM 298.15 46.092 37.709 107.035 190.836 0.889 0.889 103.384 105.161 2.981 2.981 108.598 114.560 3.717490 -137.524 -86.768 -85.180 -54.635 -38.566 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-0.3762012E-15 GRAD(Rho)y 0.1623559E-15 GRAD(Rho)z 0.2937510E-17 Laplacian 0.6024858E-01 (-1/4)Del**2(Rho)) -0.1506215E-01 Diamond 0.3499882E-02 Metallicity 0.9213561E+00 Ellipticity -0.1730322E+01 Gb(Abramov) 0.1235436E-01 Vb(Abramov) -0.9646582E-02 Hb(Abramov) 0.2707782E-02 Ex_ueg -0.2473208E-02 Ec_ueg -0.5489391E-03 Delta_ex -0.3208446E-02 Delta_ec 0.1010556E-02 Delta_et -0.7695078E-02 Pxc 0.4505433E+01 Qxc -0.3174931E+01 3,+1 36 3 -1 1.526582 -5.397894 -1.770132 Rho 0.8637226E-01 |GRAD(Rho)| 0.1018899E-15 GRAD(Rho)x 0.6395623E-16 GRAD(Rho)y 0.7931508E-16 GRAD(Rho)z 0.5296603E-18 Laplacian 0.1152894E+00 (-1/4)Del**2(Rho)) -0.2882235E-01 Diamond 0.3087224E+00 Metallicity 0.1008744E+02 Ellipticity 0.2603796E-01 Gb(Abramov) 0.6767218E-01 Vb(Abramov) -0.1065220E+00 Hb(Abramov) -0.3884984E-01 Ex_ueg -0.2819795E-01 Ec_ueg -0.4507215E-02 Delta_ex -0.1478370E-01 Delta_ec 0.1031975E-01 Delta_et -0.1309633E+00 Pxc 0.6256179E+01 Qxc -0.1432564E+01 3,-1 37 3 +1 2.317367 -6.378380 -0.870691 Rho 0.3695052E-02 |GRAD(Rho)| 0.1068246E-16 GRAD(Rho)x -0.2316860E-17 GRAD(Rho)y -0.1033445E-16 GRAD(Rho)z 0.1395040E-17 Laplacian 0.1498477E-01 (-1/4)Del**2(Rho)) -0.3746193E-02 Diamond 0.1493433E-03 Metallicity 0.4061289E+00 Ellipticity -0.1264710E+01 Gb(Abramov) 0.2751035E-02 Vb(Abramov) -0.1755877E-02 Hb(Abramov) 0.9951580E-03 Ex_ueg -0.4219028E-03 Ec_ueg -0.9119517E-04 Delta_ex -0.5877686E-03 Delta_ec 0.2647894E-03 Delta_et -0.1398399E-02 Pxc 0.4626372E+01 Qxc -0.2219759E+01 3,+1 38 3 -1 3.233534 -5.466321 -0.667416 Rho 0.2332981E-01 |GRAD(Rho)| 0.1697678E-14 GRAD(Rho)x -0.1435571E-14 GRAD(Rho)y 0.4162790E-15 GRAD(Rho)z 0.8049596E-15 Laplacian 0.7518563E-01 (-1/4)Del**2(Rho)) -0.1879641E-01 Diamond 0.1966375E-01 Metallicity 0.1745810E+01 Ellipticity 0.2919219E-01 Gb(Abramov) 0.1800010E-01 Vb(Abramov) -0.1720379E-01 Hb(Abramov) 0.7963096E-03 Ex_ueg -0.4923418E-02 Ec_ueg -0.1004996E-02 Delta_ex -0.5867798E-02 Delta_ec 0.3555869E-02 Delta_et -0.3022313E-01 Pxc 0.4898943E+01 Qxc -0.1650173E+01 3,-1 39 3 -1 3.656788 -5.637060 -3.023593 Rho 0.5410492E-01 |GRAD(Rho)| 0.1047355E-14 GRAD(Rho)x 0.6973588E-15 GRAD(Rho)y -0.4579670E-15 GRAD(Rho)z 0.6331741E-15 Laplacian 0.2200874E+00 (-1/4)Del**2(Rho)) -0.5502185E-01 Diamond 0.1246847E+00 Metallicity 0.2423330E+01 Ellipticity 0.3120870E-01 Gb(Abramov) 0.5890392E-01 Vb(Abramov) -0.6278599E-01 Hb(Abramov) -0.3882069E-02 Ex_ueg -0.1511358E-01 Ec_ueg -0.2643004E-02 Delta_ex -0.1849926E-01 Delta_ec 0.6587321E-02 Delta_et -0.7091045E-01 Pxc 0.5718335E+01 Qxc -0.2808313E+01 3,-1 40 3 +3 3.716097 -5.434452 -1.476585 Rho 0.9432744E-02 |GRAD(Rho)| 0.1288764E-13 GRAD(Rho)x -0.9463235E-14 GRAD(Rho)y 0.8730077E-14 GRAD(Rho)z 0.5694840E-15 Laplacian 0.3747439E-01 (-1/4)Del**2(Rho)) -0.9368598E-02 Diamond 0.5788758E-03 Metallicity 0.7743584E+00 Ellipticity -0.7519914E+00 Gb(Abramov) 0.7454841E-02 Vb(Abramov) -0.5541083E-02 Hb(Abramov) 0.1913757E-02 Ex_ueg -0.1471982E-02 Ec_ueg -0.3423917E-03 Delta_ex -0.1530120E-02 Delta_ec 0.1299727E-03 Delta_et -0.1222713E-02 Pxc 0.4299117E+01 Qxc -0.1177263E+02 3,+3 41 3 +1 3.823267 -5.192863 -1.258719 Rho 0.9729116E-02 |GRAD(Rho)| 0.1402648E-14 GRAD(Rho)x 0.9037706E-15 GRAD(Rho)y -0.1059152E-14 GRAD(Rho)z -0.1697590E-15 Laplacian 0.3803528E-01 (-1/4)Del**2(Rho)) -0.9508820E-02 Diamond 0.9350945E-03 Metallicity 0.8033082E+00 Ellipticity -0.1235174E+01 Gb(Abramov) 0.7612299E-02 Vb(Abramov) -0.5715778E-02 Hb(Abramov) 0.1896521E-02 Ex_ueg -0.1533968E-02 Ec_ueg -0.3557789E-03 Delta_ex -0.1690087E-02 Delta_ec 0.3514209E-03 Delta_et -0.2622198E-02 Pxc 0.4311576E+01 Qxc -0.4809294E+01 3,+1 42 3 -1 4.095940 -4.767023 -4.134991 Rho 0.1838958E+00 |GRAD(Rho)| 0.2891946E-15 GRAD(Rho)x 0.1110223E-15 GRAD(Rho)y -0.2428613E-15 GRAD(Rho)z 0.1110223E-15 Laplacian 0.7423384E+00 (-1/4)Del**2(Rho)) -0.1855846E+00 Diamond 0.1872112E+01 Metallicity 0.5520320E+01 Ellipticity 0.1785204E-01 Gb(Abramov) 0.2944708E+00 Vb(Abramov) -0.4033570E+00 Hb(Abramov) -0.1088862E+00 Ex_ueg -0.7723500E-01 Ec_ueg -0.1064761E-01 Delta_ex -0.8349643E-01 Delta_ec 0.1720819E-01 Delta_et -0.2327167E+00 Pxc 0.7253741E+01 Qxc -0.4852133E+01 3,-1 43 3 -1 5.385912 -5.651230 -4.182593 Rho 0.3712878E-01 |GRAD(Rho)| 0.2625840E-15 GRAD(Rho)x -0.1745735E-15 GRAD(Rho)y 0.1597674E-15 GRAD(Rho)z -0.1137929E-15 Laplacian 0.1083260E+00 (-1/4)Del**2(Rho)) -0.2708150E-01 Diamond 0.5344772E-01 Metallicity 0.2628642E+01 Ellipticity 0.3784030E-01 Gb(Abramov) 0.2991893E-01 Vb(Abramov) -0.3275636E-01 Hb(Abramov) -0.2837429E-02 Ex_ueg -0.9148136E-02 Ec_ueg -0.1716850E-02 Delta_ex -0.9356925E-02 Delta_ec 0.5157835E-02 Delta_et -0.5036460E-01 Pxc 0.5328442E+01 Qxc -0.1814119E+01 3,-1 44 3 -1 3.196699 -3.637370 -3.644874 Rho 0.1963506E+00 |GRAD(Rho)| 0.9945981E-13 GRAD(Rho)x 0.3522183E-13 GRAD(Rho)y -0.8976153E-13 GRAD(Rho)z 0.2438327E-13 Laplacian 0.7921656E+00 (-1/4)Del**2(Rho)) -0.1980414E+00 Diamond 0.2160216E+01 Metallicity 0.5770111E+01 Ellipticity 0.4997516E-02 Gb(Abramov) 0.3224810E+00 Vb(Abramov) -0.4469207E+00 Hb(Abramov) -0.1244397E+00 Ex_ueg -0.8428713E-01 Ec_ueg -0.1147417E-01 Delta_ex -0.9059476E-01 Delta_ec 0.1802228E-01 Delta_et -0.2449725E+00 Pxc 0.7345817E+01 Qxc -0.5026819E+01 3,-1 45 3 -1 2.811792 -4.568398 -2.476440 Rho 0.6728194E-01 |GRAD(Rho)| 0.1143899E-15 GRAD(Rho)x 0.5898060E-16 GRAD(Rho)y -0.1301043E-16 GRAD(Rho)z -0.9714451E-16 Laplacian 0.2529223E+00 (-1/4)Del**2(Rho)) -0.6323057E-01 Diamond 0.1893658E+00 Metallicity 0.3032427E+01 Ellipticity 0.3826791E-01 Gb(Abramov) 0.7411072E-01 Vb(Abramov) -0.8499088E-01 Hb(Abramov) -0.1088015E-01 Ex_ueg -0.2021078E-01 Ec_ueg -0.3390354E-02 Delta_ex -0.2237720E-01 Delta_ec 0.7384476E-02 Delta_et -0.8390161E-01 Pxc 0.5961259E+01 Qxc -0.3030302E+01 3,-1 46 3 -1 4.190490 -4.381126 -2.709833 Rho 0.1820371E+00 |GRAD(Rho)| 0.3597219E-14 GRAD(Rho)x -0.5828671E-15 GRAD(Rho)y -0.3545775E-14 GRAD(Rho)z -0.1665335E-15 Laplacian 0.7241572E+00 (-1/4)Del**2(Rho)) -0.1810393E+00 Diamond 0.1800364E+01 Metallicity 0.5563911E+01 Ellipticity 0.3674916E-01 Gb(Abramov) 0.2885740E+00 Vb(Abramov) -0.3961086E+00 Hb(Abramov) -0.1075347E+00 Ex_ueg -0.7619590E-01 Ec_ueg -0.1052501E-01 Delta_ex -0.8121276E-01 Delta_ec 0.1678130E-01 Delta_et -0.2265751E+00 Pxc 0.7239508E+01 Qxc -0.4839480E+01 3,-1 47 3 -1 2.690245 -5.097092 -3.790732 Rho 0.9706616E-01 |GRAD(Rho)| 0.1277586E-15 GRAD(Rho)x 0.1179612E-15 GRAD(Rho)y 0.3469447E-16 GRAD(Rho)z 0.3469447E-16 Laplacian 0.3889444E+00 (-1/4)Del**2(Rho)) -0.9723610E-01 Diamond 0.4616475E+00 Metallicity 0.3632219E+01 Ellipticity 0.2874233E-01 Gb(Abramov) 0.1236879E+00 Vb(Abramov) -0.1501396E+00 Hb(Abramov) -0.2645177E-01 Ex_ueg -0.3294647E-01 Ec_ueg -0.5147676E-02 Delta_ex -0.3755298E-01 Delta_ec 0.1075737E-01 Delta_et -0.1326483E+00 Pxc 0.6400261E+01 Qxc -0.3490907E+01 3,-1 48 3 -1 4.996933 -5.513339 -1.887190 Rho 0.2673002E-01 |GRAD(Rho)| 0.1857574E-13 GRAD(Rho)x 0.7865670E-14 GRAD(Rho)y -0.2265549E-14 GRAD(Rho)z 0.1667503E-13 Laplacian 0.1015691E+00 (-1/4)Del**2(Rho)) -0.2539227E-01 Diamond 0.2052983E-01 Metallicity 0.1621252E+01 Ellipticity 0.3227215E+00 Gb(Abramov) 0.2378939E-01 Vb(Abramov) -0.2218651E-01 Hb(Abramov) 0.1602876E-02 Ex_ueg -0.5902702E-02 Ec_ueg -0.1176207E-02 Delta_ex -0.7023603E-02 Delta_ec 0.2781224E-02 Delta_et -0.2475979E-01 Pxc 0.5018423E+01 Qxc -0.2525364E+01 3,-1 49 3 +1 5.463257 -5.413114 0.004979 Rho 0.1531355E-01 |GRAD(Rho)| 0.3018178E-16 GRAD(Rho)x -0.9364796E-17 GRAD(Rho)y -0.7140488E-17 GRAD(Rho)z -0.2778946E-16 Laplacian 0.6751385E-01 (-1/4)Del**2(Rho)) -0.1687846E-01 Diamond 0.3639340E-02 Metallicity 0.9638592E+00 Ellipticity -0.1448559E+01 Gb(Abramov) 0.1396372E-01 Vb(Abramov) -0.1104897E-01 Hb(Abramov) 0.2914744E-02 Ex_ueg -0.2808577E-02 Ec_ueg -0.6146164E-03 Delta_ex -0.3511423E-02 Delta_ec 0.8232039E-03 Delta_et -0.6581737E-02 Pxc 0.4569643E+01 Qxc -0.4265557E+01 3,+1 50 3 -1 1.412021 -10.446771 -0.775102 Rho 0.2003096E+00 |GRAD(Rho)| 0.1395255E-12 GRAD(Rho)x 0.1239286E-12 GRAD(Rho)y 0.6343537E-13 GRAD(Rho)z -0.9220055E-14 Laplacian 0.7534667E+00 (-1/4)Del**2(Rho)) -0.1883667E+00 Diamond 0.2123435E+01 Metallicity 0.6271701E+01 Ellipticity 0.8780796E-02 Gb(Abramov) 0.3224744E+00 Vb(Abramov) -0.4565820E+00 Hb(Abramov) -0.1341077E+00 Ex_ueg -0.8656069E-01 Ec_ueg -0.1173874E-01 Delta_ex -0.8673916E-01 Delta_ec 0.1727519E-01 Delta_et -0.2359684E+00 Pxc 0.7373936E+01 Qxc -0.5021024E+01 3,-1 51 3 +1 2.791191 -7.521236 -1.554970 Rho 0.4608331E-02 |GRAD(Rho)| 0.3506411E-14 GRAD(Rho)x -0.1747582E-14 GRAD(Rho)y -0.2572157E-14 GRAD(Rho)z -0.1620151E-14 Laplacian 0.1768475E-01 (-1/4)Del**2(Rho)) -0.4421187E-02 Diamond 0.2950629E-03 Metallicity 0.4972639E+00 Ellipticity -0.1678599E+01 Gb(Abramov) 0.3313875E-02 Vb(Abramov) -0.2206562E-02 Hb(Abramov) 0.1107313E-02 Ex_ueg -0.5663826E-03 Ec_ueg -0.1300968E-03 Delta_ex -0.7884711E-03 Delta_ec 0.4191298E-03 Delta_et -0.2277244E-02 Pxc 0.4353547E+01 Qxc -0.1881210E+01 3,+1 52 3 +1 3.717196 -8.499383 -0.869508 Rho 0.3059734E-02 |GRAD(Rho)| 0.7092581E-17 GRAD(Rho)x 0.6755935E-17 GRAD(Rho)y 0.1788934E-17 GRAD(Rho)z -0.1209034E-17 Laplacian 0.9925599E-02 (-1/4)Del**2(Rho)) -0.2481400E-02 Diamond 0.9776113E-04 Metallicity 0.4477090E+00 Ellipticity -0.1864246E+01 Gb(Abramov) 0.1839424E-02 Vb(Abramov) -0.1197448E-02 Hb(Abramov) 0.6419757E-03 Ex_ueg -0.3280675E-03 Ec_ueg -0.6439530E-04 Delta_ex -0.4112228E-03 Delta_ec 0.2424621E-03 Delta_et -0.1164441E-02 Pxc 0.5094588E+01 Qxc -0.1696029E+01 3,+1 53 3 -1 1.229283 -7.056589 -2.907295 Rho 0.4436689E-01 |GRAD(Rho)| 0.4432889E-16 GRAD(Rho)x 0.0000000E+00 GRAD(Rho)y 0.2255141E-16 GRAD(Rho)z -0.3816392E-16 Laplacian 0.1709031E+00 (-1/4)Del**2(Rho)) -0.4272577E-01 Diamond 0.7489258E-01 Metallicity 0.2241962E+01 Ellipticity 0.4433383E-01 Gb(Abramov) 0.4444877E-01 Vb(Abramov) -0.4617177E-01 Hb(Abramov) -0.1723001E-02 Ex_ueg -0.1160015E-01 Ec_ueg -0.2105947E-02 Delta_ex -0.1371541E-01 Delta_ec 0.5209572E-02 Delta_et -0.5325188E-01 Pxc 0.5508282E+01 Qxc -0.2632732E+01 3,-1 54 3 -1 2.814241 -7.095387 -3.278351 Rho 0.3387291E-01 |GRAD(Rho)| 0.5418032E-14 GRAD(Rho)x -0.4220582E-14 GRAD(Rho)y -0.1954166E-14 GRAD(Rho)z -0.2779027E-14 Laplacian 0.1417114E+00 (-1/4)Del**2(Rho)) -0.3542786E-01 Diamond 0.4436855E-01 Metallicity 0.1724365E+01 Ellipticity 0.1260317E+00 Gb(Abramov) 0.3380033E-01 Vb(Abramov) -0.3217281E-01 Hb(Abramov) 0.1627528E-02 Ex_ueg -0.8094470E-02 Ec_ueg -0.1545053E-02 Delta_ex -0.1073936E-01 Delta_ec 0.4499887E-02 Delta_et -0.4274483E-01 Pxc 0.5238961E+01 Qxc -0.2386584E+01 3,-1 55 3 +3 2.533214 -6.574480 -1.241815 Rho 0.3409401E-02 |GRAD(Rho)| 0.1320640E-12 GRAD(Rho)x -0.4492841E-13 GRAD(Rho)y -0.1000295E-12 GRAD(Rho)z 0.7359645E-13 Laplacian 0.1384933E-01 (-1/4)Del**2(Rho)) -0.3462332E-02 Diamond 0.7314555E-04 Metallicity 0.3842801E+00 Ellipticity -0.5936753E+00 Gb(Abramov) 0.2529972E-02 Vb(Abramov) -0.1597612E-02 Hb(Abramov) 0.9323598E-03 Ex_ueg -0.3789854E-03 Ec_ueg -0.7911845E-04 Delta_ex -0.4552735E-03 Delta_ec 0.1046412E-03 Delta_et -0.6437048E-03 Pxc 0.4790102E+01 Qxc -0.4350803E+01 3,+3 56 3 -1 2.384321 -7.825549 -4.598005 Rho 0.1978060E+00 |GRAD(Rho)| 0.1055442E-14 GRAD(Rho)x -0.6106227E-15 GRAD(Rho)y 0.3053113E-15 GRAD(Rho)z 0.8049117E-15 Laplacian 0.7853632E+00 (-1/4)Del**2(Rho)) -0.1963408E+00 Diamond 0.2157521E+01 Metallicity 0.5892169E+01 Ellipticity 0.4847330E-02 Gb(Abramov) 0.3237061E+00 Vb(Abramov) -0.4510713E+00 Hb(Abramov) -0.1273653E+00 Ex_ueg -0.8512121E-01 Ec_ueg -0.1157133E-01 Delta_ex -0.8996471E-01 Delta_ec 0.1779119E-01 Delta_et -0.2418202E+00 Pxc 0.7356217E+01 Qxc -0.5056701E+01 3,-1 57 3 -1 4.268112 -9.610511 -1.455087 Rho 0.4248505E-02 |GRAD(Rho)| 0.8377288E-16 GRAD(Rho)x -0.5100494E-16 GRAD(Rho)y -0.6513006E-16 GRAD(Rho)z -0.1320863E-16 Laplacian 0.1359555E-01 (-1/4)Del**2(Rho)) -0.3398887E-02 Diamond 0.3013530E-03 Metallicity 0.5648632E+00 Ellipticity 0.9298994E+00 Gb(Abramov) 0.2585909E-02 Vb(Abramov) -0.1772931E-02 Hb(Abramov) 0.8129780E-03 Ex_ueg -0.5081983E-03 Ec_ueg -0.1147176E-03 Delta_ex -0.7090897E-03 Delta_ec 0.5241444E-03 Delta_et -0.2671044E-02 Pxc 0.4429993E+01 Qxc -0.1352852E+01 3,-1 58 3 -1 4.654238 -6.490511 -0.775026 Rho 0.1107303E+00 |GRAD(Rho)| 0.1837170E-15 GRAD(Rho)x -0.1318390E-15 GRAD(Rho)y -0.9714451E-16 GRAD(Rho)z -0.8326673E-16 Laplacian 0.4161516E+00 (-1/4)Del**2(Rho)) -0.1040379E+00 Diamond 0.5851904E+00 Metallicity 0.4228036E+01 Ellipticity 0.7884661E-01 Gb(Abramov) 0.1426713E+00 Vb(Abramov) -0.1813047E+00 Hb(Abramov) -0.3863337E-01 Ex_ueg -0.3927113E-01 Ec_ueg -0.5979515E-02 Delta_ex -0.4153527E-01 Delta_ec 0.1134133E-01 Delta_et -0.1436659E+00 Pxc 0.6567612E+01 Qxc -0.3662292E+01 3,-1 59 3 +1 4.843841 -5.929581 -3.494115 Rho 0.1276556E-01 |GRAD(Rho)| 0.1674999E-16 GRAD(Rho)x 0.6572976E-17 GRAD(Rho)y -0.2968003E-17 GRAD(Rho)z 0.1511784E-16 Laplacian 0.5143915E-01 (-1/4)Del**2(Rho)) -0.1285979E-01 Diamond 0.1809418E-02 Metallicity 0.9340843E+00 Ellipticity -0.1291493E+01 Gb(Abramov) 0.1057521E-01 Vb(Abramov) -0.8290638E-02 Hb(Abramov) 0.2284575E-02 Ex_ueg -0.2203460E-02 Ec_ueg -0.4950245E-03 Delta_ex -0.2454581E-02 Delta_ec 0.4613454E-03 Delta_et -0.3665033E-02 Pxc 0.4451213E+01 Qxc -0.5320485E+01 3,+1 60 3 -1 6.729778 -4.897113 -0.500455 Rho 0.7227802E-01 |GRAD(Rho)| 0.6185474E-14 GRAD(Rho)x 0.7363901E-15 GRAD(Rho)y 0.6043777E-14 GRAD(Rho)z 0.1091141E-14 Laplacian 0.2935698E+00 (-1/4)Del**2(Rho)) -0.7339246E-01 Diamond 0.2422121E+00 Metallicity 0.2943826E+01 Ellipticity 0.6217237E-02 Gb(Abramov) 0.8493741E-01 Vb(Abramov) -0.9648236E-01 Hb(Abramov) -0.1154495E-01 Ex_ueg -0.2223617E-01 Ec_ueg -0.3679056E-02 Delta_ex -0.2645718E-01 Delta_ec 0.8562758E-02 Delta_et -0.9900285E-01 Pxc 0.6043989E+01 Qxc -0.3089796E+01 3,-1 61 3 +1 5.834537 -4.757155 -1.243514 Rho 0.1410704E-01 |GRAD(Rho)| 0.3717169E-16 GRAD(Rho)x 0.1387779E-16 GRAD(Rho)y 0.3415237E-16 GRAD(Rho)z 0.4770490E-17 Laplacian 0.4698237E-01 (-1/4)Del**2(Rho)) -0.1174559E-01 Diamond 0.2337040E-02 Metallicity 0.1208013E+01 Ellipticity -0.1990447E+01 Gb(Abramov) 0.1019520E-01 Vb(Abramov) -0.8644805E-02 Hb(Abramov) 0.1550393E-02 Ex_ueg -0.2517482E-02 Ec_ueg -0.5576906E-03 Delta_ex -0.2407494E-02 Delta_ec 0.6040944E-03 Delta_et -0.4714981E-02 Pxc 0.4514119E+01 Qxc -0.3985294E+01 3,+1 62 3 -1 6.096843 -3.970704 0.279617 Rho 0.1794652E+00 |GRAD(Rho)| 0.7591353E-15 GRAD(Rho)x -0.4718448E-15 GRAD(Rho)y -0.1179612E-15 GRAD(Rho)z 0.5828671E-15 Laplacian 0.6900383E+00 (-1/4)Del**2(Rho)) -0.1725096E+00 Diamond 0.1706107E+01 Metallicity 0.5702171E+01 Ellipticity 0.3441870E-01 Gb(Abramov) 0.2789529E+00 Vb(Abramov) -0.3853963E+00 Hb(Abramov) -0.1064433E+00 Ex_ueg -0.7476391E-01 Ec_ueg -0.1035570E-01 Delta_ex -0.7726157E-01 Delta_ec 0.1632696E-01 Delta_et -0.2210064E+00 Pxc 0.7219593E+01 Qxc -0.4732145E+01 3,-1 63 3 -1 5.788167 -4.051095 -1.246124 Rho 0.1839530E-01 |GRAD(Rho)| 0.3786955E-16 GRAD(Rho)x 0.2168404E-16 GRAD(Rho)y 0.6505213E-17 GRAD(Rho)z 0.3035766E-16 Laplacian 0.7133591E-01 (-1/4)Del**2(Rho)) -0.1783398E-01 Diamond 0.9434931E-02 Metallicity 0.1238273E+01 Ellipticity 0.9879307E-01 Gb(Abramov) 0.1556987E-01 Vb(Abramov) -0.1330577E-01 Hb(Abramov) 0.2264104E-02 Ex_ueg -0.3586418E-02 Ec_ueg -0.7623031E-03 Delta_ex -0.4633182E-02 Delta_ec 0.2178234E-02 Delta_et -0.1740608E-01 Pxc 0.4704714E+01 Qxc -0.2127036E+01 3,-1 64 3 -1 1.874032 -6.510837 -4.032778 Rho 0.1359315E+00 |GRAD(Rho)| 0.9081157E-15 GRAD(Rho)x -0.9367507E-16 GRAD(Rho)y -0.9020562E-15 GRAD(Rho)z 0.4683753E-16 Laplacian 0.5333775E+00 (-1/4)Del**2(Rho)) -0.1333444E+00 Diamond 0.9476115E+00 Metallicity 0.4642785E+01 Ellipticity 0.5174405E-01 Gb(Abramov) 0.1920778E+00 Vb(Abramov) -0.2508112E+00 Hb(Abramov) -0.5873341E-01 Ex_ueg -0.5161926E-01 Ec_ueg -0.7549102E-02 Delta_ex -0.5577454E-01 Delta_ec 0.1360631E-01 Delta_et -0.1780043E+00 Pxc 0.6837801E+01 Qxc -0.4099168E+01 3,-1 65 3 +1 1.557019 -7.991862 -1.649311 Rho 0.1416749E-01 |GRAD(Rho)| 0.2296360E-16 GRAD(Rho)x -0.1076240E-16 GRAD(Rho)y 0.2028475E-16 GRAD(Rho)z 0.1643244E-18 Laplacian 0.6048994E-01 (-1/4)Del**2(Rho)) -0.1512249E-01 Diamond 0.3495257E-02 Metallicity 0.9449703E+00 Ellipticity -0.1695054E+01 Gb(Abramov) 0.1246337E-01 Vb(Abramov) -0.9804262E-02 Hb(Abramov) 0.2659112E-02 Ex_ueg -0.2531875E-02 Ec_ueg -0.5605301E-03 Delta_ex -0.3211716E-02 Delta_ec 0.9715155E-03 Delta_et -0.7454833E-02 Pxc 0.4516929E+01 Qxc -0.3305883E+01 3,+1 66 3 -1 1.865985 -8.253866 -3.245618 Rho 0.1591481E+00 |GRAD(Rho)| 0.4796408E-15 GRAD(Rho)x -0.8153200E-16 GRAD(Rho)y 0.3053113E-15 GRAD(Rho)z -0.3608225E-15 Laplacian 0.6661342E+00 (-1/4)Del**2(Rho)) -0.1665335E+00 Diamond 0.1403797E+01 Metallicity 0.4834897E+01 Ellipticity 0.2393031E-01 Gb(Abramov) 0.2452178E+00 Vb(Abramov) -0.3239020E+00 Hb(Abramov) -0.7868423E-01 Ex_ueg -0.6369720E-01 Ec_ueg -0.9031672E-02 Delta_ex -0.7216955E-01 Delta_ec 0.1590304E-01 Delta_et -0.2115035E+00 Pxc 0.7052647E+01 Qxc -0.4538098E+01 3,-1 67 3 -1 2.815721 -10.571358 -1.412451 Rho 0.1949962E+00 |GRAD(Rho)| 0.5596448E-12 GRAD(Rho)x -0.3352874E-12 GRAD(Rho)y 0.2788741E-12 GRAD(Rho)z 0.3507333E-12 Laplacian 0.7509059E+00 (-1/4)Del**2(Rho)) -0.1877265E+00 Diamond 0.2046072E+01 Metallicity 0.6017340E+01 Ellipticity 0.1310051E-01 Gb(Abramov) 0.3134200E+00 Vb(Abramov) -0.4391135E+00 Hb(Abramov) -0.1256935E+00 Ex_ueg -0.8351283E-01 Ec_ueg -0.1138386E-01 Delta_ex -0.8583172E-01 Delta_ec 0.1730848E-01 Delta_et -0.2358144E+00 Pxc 0.7336074E+01 Qxc -0.4958939E+01 3,-1 68 3 -1 2.702708 -10.213585 0.002531 Rho 0.1938215E+00 |GRAD(Rho)| 0.7820968E-15 GRAD(Rho)x -0.1942890E-15 GRAD(Rho)y -0.1110223E-15 GRAD(Rho)z -0.7494005E-15 Laplacian 0.7681118E+00 (-1/4)Del**2(Rho)) -0.1920279E+00 Diamond 0.2069048E+01 Metallicity 0.5823607E+01 Ellipticity 0.1741304E-02 Gb(Abramov) 0.3144012E+00 Vb(Abramov) -0.4367744E+00 Hb(Abramov) -0.1223732E+00 Ex_ueg -0.8284272E-01 Ec_ueg -0.1130562E-01 Delta_ex -0.8760099E-01 Delta_ec 0.1762365E-01 Delta_et -0.2396170E+00 Pxc 0.7327571E+01 Qxc -0.4970649E+01 3,-1 69 3 -1 2.110623 -9.005562 -0.480096 Rho 0.9462042E-01 |GRAD(Rho)| 0.2585442E-14 GRAD(Rho)x -0.3694961E-15 GRAD(Rho)y -0.2484124E-14 GRAD(Rho)z 0.6140921E-15 Laplacian 0.3714051E+00 (-1/4)Del**2(Rho)) -0.9285129E-01 Diamond 0.4322470E+00 Metallicity 0.3645356E+01 Ellipticity 0.3989392E-01 Gb(Abramov) 0.1183135E+00 Vb(Abramov) -0.1437758E+00 Hb(Abramov) -0.2546224E-01 Ex_ueg -0.3184429E-01 Ec_ueg -0.5000345E-02 Delta_ex -0.3573576E-01 Delta_ec 0.1048740E-01 Delta_et -0.1288338E+00 Pxc 0.6368418E+01 Qxc -0.3407494E+01 3,-1 70 3 +1 2.769416 -6.415780 -3.436197 Rho 0.2517334E-01 |GRAD(Rho)| 0.2293332E-13 GRAD(Rho)x -0.8824538E-14 GRAD(Rho)y -0.2114324E-13 GRAD(Rho)z -0.1013946E-14 Laplacian 0.9576319E-01 (-1/4)Del**2(Rho)) -0.2394080E-01 Diamond 0.1200586E-01 Metallicity 0.1555903E+01 Ellipticity -0.3132805E+01 Gb(Abramov) 0.2216879E-01 Vb(Abramov) -0.2039678E-01 Hb(Abramov) 0.1772007E-02 Ex_ueg -0.5448865E-02 Ec_ueg -0.1097445E-02 Delta_ex -0.5898236E-02 Delta_ec 0.1502335E-02 Delta_et -0.1331167E-01 Pxc 0.4965045E+01 Qxc -0.3926045E+01 3,+1 71 3 -1 4.486128 -6.735966 -2.168166 Rho 0.1649325E+00 |GRAD(Rho)| 0.3906172E-15 GRAD(Rho)x -0.8326673E-16 GRAD(Rho)y -0.2289835E-15 GRAD(Rho)z -0.3053113E-15 Laplacian 0.6912180E+00 (-1/4)Del**2(Rho)) -0.1728045E+00 Diamond 0.1515629E+01 Metallicity 0.4945101E+01 Ellipticity 0.8271451E-01 Gb(Abramov) 0.2576256E+00 Vb(Abramov) -0.3424467E+00 Hb(Abramov) -0.8482111E-01 Ex_ueg -0.6680260E-01 Ec_ueg -0.9406163E-02 Delta_ex -0.7551742E-01 Delta_ec 0.1627351E-01 Delta_et -0.2170910E+00 Pxc 0.7102003E+01 Qxc -0.4640513E+01 3,-1 72 3 +1 3.431206 -5.728313 -1.481800 Rho 0.9959156E-02 |GRAD(Rho)| 0.1039688E-16 GRAD(Rho)x 0.2154852E-17 GRAD(Rho)y -0.5004271E-17 GRAD(Rho)z -0.8854882E-17 Laplacian 0.4111020E-01 (-1/4)Del**2(Rho)) -0.1027755E-01 Diamond 0.1180112E-02 Metallicity 0.7727418E+00 Ellipticity -0.1303058E+01 Gb(Abramov) 0.8175349E-02 Vb(Abramov) -0.6073148E-02 Hb(Abramov) 0.2102201E-02 Ex_ueg -0.1582517E-02 Ec_ueg -0.3661957E-03 Delta_ex -0.1888905E-02 Delta_ec 0.4700777E-03 Delta_et -0.3419559E-02 Pxc 0.4321507E+01 Qxc -0.4018283E+01 3,+1 73 3 -1 5.416778 -7.717181 -1.422138 Rho 0.2126776E+00 |GRAD(Rho)| 0.4670633E-14 GRAD(Rho)x -0.5828671E-15 GRAD(Rho)y 0.4329870E-14 GRAD(Rho)z -0.1651457E-14 Laplacian 0.8220055E+00 (-1/4)Del**2(Rho)) -0.2055014E+00 Diamond 0.2481041E+01 Metallicity 0.6352453E+01 Ellipticity 0.1044180E-01 Gb(Abramov) 0.3545739E+00 Vb(Abramov) -0.5036464E+00 Hb(Abramov) -0.1490725E+00 Ex_ueg -0.9375925E-01 Ec_ueg -0.1257088E-01 Delta_ex -0.9604529E-01 Delta_ec 0.1843753E-01 Delta_et -0.2524817E+00 Pxc 0.7458447E+01 Qxc -0.5209229E+01 3,-1 74 3 -1 7.612651 -3.766675 0.231114 Rho 0.2001068E+00 |GRAD(Rho)| 0.1253787E-14 GRAD(Rho)x 0.9714451E-15 GRAD(Rho)y -0.5041540E-16 GRAD(Rho)z 0.7910339E-15 Laplacian 0.7635161E+00 (-1/4)Del**2(Rho)) -0.1908790E+00 Diamond 0.2149218E+01 Metallicity 0.6178712E+01 Ellipticity 0.5591281E-02 Gb(Abramov) 0.3238171E+00 Vb(Abramov) -0.4567552E+00 Hb(Abramov) -0.1329381E+00 Ex_ueg -0.8644386E-01 Ec_ueg -0.1172516E-01 Delta_ex -0.8787378E-01 Delta_ec 0.1751147E-01 Delta_et -0.2391814E+00 Pxc 0.7372509E+01 Qxc -0.5018069E+01 3,-1 75 3 +3 6.182475 -5.016420 -2.205699 Rho 0.8975358E-02 |GRAD(Rho)| 0.1445716E-14 GRAD(Rho)x 0.1076884E-15 GRAD(Rho)y -0.8102446E-15 GRAD(Rho)z 0.1192477E-14 Laplacian 0.3535154E-01 (-1/4)Del**2(Rho)) -0.8837885E-02 Diamond 0.6640905E-03 Metallicity 0.7555986E+00 Ellipticity -0.8497533E+00 Gb(Abramov) 0.7004905E-02 Vb(Abramov) -0.5171926E-02 Hb(Abramov) 0.1832979E-02 Ex_ueg -0.1377592E-02 Ec_ueg -0.3218058E-03 Delta_ex -0.1488430E-02 Delta_ec 0.2400675E-03 Delta_et -0.1865229E-02 Pxc 0.4280820E+01 Qxc -0.6200047E+01 3,+3 76 3 -1 2.099620 -9.431856 -1.793098 Rho 0.7234634E-01 |GRAD(Rho)| 0.6603717E-15 GRAD(Rho)x -0.8326673E-16 GRAD(Rho)y 0.2185752E-15 GRAD(Rho)z -0.6175616E-15 Laplacian 0.3143151E+00 (-1/4)Del**2(Rho)) -0.7857876E-01 Diamond 0.2625109E+00 Metallicity 0.2753862E+01 Ellipticity 0.2316740E-01 Gb(Abramov) 0.8845169E-01 Vb(Abramov) -0.9832462E-01 Hb(Abramov) -0.9872929E-02 Ex_ueg -0.2226420E-01 Ec_ueg -0.3683023E-02 Delta_ex -0.2840877E-01 Delta_ec 0.9301756E-02 Delta_et -0.1076634E+00 Pxc 0.6045090E+01 Qxc -0.3054129E+01 3,-1 77 3 -1 3.166273 -7.052656 -0.057829 Rho 0.2940488E-01 |GRAD(Rho)| 0.3118183E-11 GRAD(Rho)x -0.2370519E-11 GRAD(Rho)y -0.2018258E-11 GRAD(Rho)z 0.1741843E-12 Laplacian 0.9938726E-01 (-1/4)Del**2(Rho)) -0.2484682E-01 Diamond 0.3693878E-01 Metallicity 0.1942294E+01 Ellipticity 0.2720399E-01 Gb(Abramov) 0.2460785E-01 Vb(Abramov) -0.2436888E-01 Hb(Abramov) 0.2389700E-03 Ex_ueg -0.6703131E-02 Ec_ueg -0.1312951E-02 Delta_ex -0.8265915E-02 Delta_ec 0.4916860E-02 Delta_et -0.4479052E-01 Pxc 0.5105391E+01 Qxc -0.1681137E+01 3,-1 78 3 +1 6.813954 -5.554523 -2.034125 Rho 0.1489884E-01 |GRAD(Rho)| 0.1270859E-16 GRAD(Rho)x 0.4987330E-17 GRAD(Rho)y -0.3950562E-17 GRAD(Rho)z -0.1100126E-16 Laplacian 0.6236819E-01 (-1/4)Del**2(Rho)) -0.1559205E-01 Diamond 0.3185999E-02 Metallicity 0.9967141E+00 Ellipticity -0.1472025E+01 Gb(Abramov) 0.1298483E-01 Vb(Abramov) -0.1037762E-01 Hb(Abramov) 0.2607214E-02 Ex_ueg -0.2707623E-02 Ec_ueg -0.5949902E-03 Delta_ex -0.3208702E-02 Delta_ec 0.7406808E-03 Delta_et -0.5898256E-02 Pxc 0.4550701E+01 Qxc -0.4332099E+01 3,+1 79 3 -1 7.262585 -3.969900 -1.291339 Rho 0.1067234E+00 |GRAD(Rho)| 0.2100377E-15 GRAD(Rho)x 0.2775558E-16 GRAD(Rho)y -0.3469447E-17 GRAD(Rho)z -0.2081668E-15 Laplacian 0.4083848E+00 (-1/4)Del**2(Rho)) -0.1020962E+00 Diamond 0.5505454E+00 Metallicity 0.4051754E+01 Ellipticity 0.9864316E-01 Gb(Abramov) 0.1370089E+00 Vb(Abramov) -0.1719216E+00 Hb(Abramov) -0.3491271E-01 Ex_ueg -0.3738792E-01 Ec_ueg -0.5734102E-02 Delta_ex -0.4042692E-01 Delta_ec 0.1125686E-01 Delta_et -0.1416585E+00 Pxc 0.6520275E+01 Qxc -0.3591314E+01 3,-1 80 3 -1 0.925235 -7.681899 -4.310512 Rho 0.1995518E+00 |GRAD(Rho)| 0.3811342E-15 GRAD(Rho)x -0.2775558E-15 GRAD(Rho)y 0.2012279E-15 GRAD(Rho)z -0.1665335E-15 Laplacian 0.7781400E+00 (-1/4)Del**2(Rho)) -0.1945350E+00 Diamond 0.2173742E+01 Metallicity 0.6034594E+01 Ellipticity 0.4683765E-02 Gb(Abramov) 0.3253466E+00 Vb(Abramov) -0.4561583E+00 Hb(Abramov) -0.1308116E+00 Ex_ueg -0.8612433E-01 Ec_ueg -0.1168803E-01 Delta_ex -0.8942956E-01 Delta_ec 0.1774704E-01 Delta_et -0.2419491E+00 Pxc 0.7368595E+01 Qxc -0.5039126E+01 3,-1 81 3 -1 6.974629 -5.429753 -2.786172 Rho 0.3352226E-01 |GRAD(Rho)| 0.8899647E-16 GRAD(Rho)x 0.1858983E-16 GRAD(Rho)y 0.8177722E-16 GRAD(Rho)z 0.2978718E-16 Laplacian 0.9934768E-01 (-1/4)Del**2(Rho)) -0.2483692E-01 Diamond 0.4359471E-01 Metallicity 0.2417376E+01 Ellipticity 0.3890607E-01 Gb(Abramov) 0.2656464E-01 Vb(Abramov) -0.2829236E-01 Hb(Abramov) -0.1727721E-02 Ex_ueg -0.7982937E-02 Ec_ueg -0.1526680E-02 Delta_ex -0.8459491E-02 Delta_ec 0.4850011E-02 Delta_et -0.4594845E-01 Pxc 0.5228954E+01 Qxc -0.1744221E+01 3,-1 82 3 -1 7.357992 -4.742171 -2.462019 Rho 0.3198896E+00 |GRAD(Rho)| 0.2393849E-15 GRAD(Rho)x -0.1537028E-15 GRAD(Rho)y -0.4650380E-16 GRAD(Rho)z 0.1775330E-15 Laplacian -0.1596669E+01 (-1/4)Del**2(Rho)) 0.3991672E+00 Diamond 0.5625444E+01 Metallicity -0.6457513E+01 Ellipticity 0.8681106E-02 Gb(Abramov) 0.1634931E+00 Vb(Abramov) -0.7261533E+00 Hb(Abramov) -0.5626602E+00 Ex_ueg -0.1615791E+00 Ec_ueg -0.2013688E-01 Delta_ex 0.1588064E+00 Delta_ec 0.5601506E-01 Delta_et -0.1328368E+01 Pxc 0.8024039E+01 Qxc 0.2835066E+01 3,-1 83 3 -1 1.356949 -7.504598 -0.905603 Rho 0.5516231E-01 |GRAD(Rho)| 0.4266317E-16 GRAD(Rho)x -0.1219701E-16 GRAD(Rho)y -0.7234826E-17 GRAD(Rho)z 0.4023725E-16 Laplacian 0.1312243E+00 (-1/4)Del**2(Rho)) -0.3280608E-01 Diamond 0.1269985E+00 Metallicity 0.4197618E+01 Ellipticity 0.1944732E-01 Gb(Abramov) 0.4482195E-01 Vb(Abramov) -0.5683782E-01 Hb(Abramov) -0.1201587E-01 Ex_ueg -0.1550868E-01 Ec_ueg -0.2702153E-02 Delta_ex -0.1300003E-01 Delta_ec 0.7347711E-02 Delta_et -0.8076174E-01 Pxc 0.5739380E+01 Qxc -0.1769263E+01 3,-1 84 3 +3 5.109203 -5.478726 -3.168701 Rho 0.1146651E-01 |GRAD(Rho)| 0.1243888E-16 GRAD(Rho)x -0.3740497E-17 GRAD(Rho)y 0.1119439E-16 GRAD(Rho)z 0.3926845E-17 Laplacian 0.4507418E-01 (-1/4)Del**2(Rho)) -0.1126854E-01 Diamond 0.1235111E-02 Metallicity 0.8913960E+00 Ellipticity -0.9734090E+00 Gb(Abramov) 0.9186486E-02 Vb(Abramov) -0.7104427E-02 Hb(Abramov) 0.2082059E-02 Ex_ueg -0.1909677E-02 Ec_ueg -0.4349975E-03 Delta_ex -0.2047414E-02 Delta_ec 0.3318759E-03 Delta_et -0.2660088E-02 Pxc 0.4390088E+01 Qxc -0.6169217E+01 3,+3 85 3 -1 4.859121 -5.027389 0.520897 Rho 0.4993546E-01 |GRAD(Rho)| 0.8825884E-16 GRAD(Rho)x 0.2864623E-16 GRAD(Rho)y 0.8231381E-16 GRAD(Rho)z 0.1390870E-16 Laplacian 0.1287136E+00 (-1/4)Del**2(Rho)) -0.3217841E-01 Diamond 0.1029398E+00 Metallicity 0.3625243E+01 Ellipticity 0.8393381E-02 Gb(Abramov) 0.4089470E-01 Vb(Abramov) -0.4961099E-01 Hb(Abramov) -0.8716288E-02 Ex_ueg -0.1358096E-01 Ec_ueg -0.2411307E-02 Delta_ex -0.1222353E-01 Delta_ec 0.6749414E-02 Delta_et -0.7197324E-01 Pxc 0.5632199E+01 Qxc -0.1811051E+01 3,-1 86 3 +1 5.121941 -5.465404 -3.169910 Rho 0.1146657E-01 |GRAD(Rho)| 0.8996071E-17 GRAD(Rho)x -0.6586528E-17 GRAD(Rho)y -0.1490778E-18 GRAD(Rho)z 0.6125742E-17 Laplacian 0.4514637E-01 (-1/4)Del**2(Rho)) -0.1128659E-01 Diamond 0.1280099E-02 Metallicity 0.8899786E+00 Ellipticity -0.1026257E+01 Gb(Abramov) 0.9198534E-02 Vb(Abramov) -0.7110474E-02 Hb(Abramov) 0.2088060E-02 Ex_ueg -0.1909691E-02 Ec_ueg -0.4350004E-03 Delta_ex -0.2063900E-02 Delta_ec 0.3559800E-03 Delta_et -0.2820605E-02 Pxc 0.4390091E+01 Qxc -0.5797797E+01 3,+1 87 3 -1 5.866978 -6.587259 -2.457289 Rho 0.1055577E+00 |GRAD(Rho)| 0.2681144E-15 GRAD(Rho)x 0.2081668E-15 GRAD(Rho)y -0.1595946E-15 GRAD(Rho)z 0.5551115E-16 Laplacian 0.3932215E+00 (-1/4)Del**2(Rho)) -0.9830538E-01 Diamond 0.5207246E+00 Metallicity 0.4131672E+01 Ellipticity 0.7468286E-01 Gb(Abramov) 0.1332312E+00 Vb(Abramov) -0.1681570E+00 Hb(Abramov) -0.3492580E-01 Ex_ueg -0.3684442E-01 Ec_ueg -0.5662931E-02 Delta_ex -0.3878738E-01 Delta_ec 0.1079717E-01 Delta_et -0.1354968E+00 Pxc 0.6506245E+01 Qxc -0.3592366E+01 3,-1 88 3 -1 6.000967 -6.324375 -1.079575 Rho 0.1574889E+00 |GRAD(Rho)| 0.2501854E-15 GRAD(Rho)x 0.8326673E-16 GRAD(Rho)y -0.2081668E-15 GRAD(Rho)z -0.1110223E-15 Laplacian 0.6645238E+00 (-1/4)Del**2(Rho)) -0.1661310E+00 Diamond 0.1382326E+01 Metallicity 0.4762691E+01 Ellipticity 0.8101545E-01 Gb(Abramov) 0.2426257E+00 Vb(Abramov) -0.3191205E+00 Hb(Abramov) -0.7649475E-01 Ex_ueg -0.6281330E-01 Ec_ueg -0.8924621E-02 Delta_ex -0.7180163E-01 Delta_ec 0.1589822E-01 Delta_et -0.2111560E+00 Pxc 0.7038203E+01 Qxc -0.4516332E+01 3,-1 89 3 -1 5.941287 -6.101916 -3.758358 Rho 0.3173669E+00 |GRAD(Rho)| 0.5418754E-15 GRAD(Rho)x -0.3363012E-16 GRAD(Rho)y 0.2017353E-15 GRAD(Rho)z 0.5017976E-15 Laplacian -0.1565998E+01 (-1/4)Del**2(Rho)) 0.3914996E+00 Diamond 0.5490563E+01 Metallicity -0.6497676E+01 Ellipticity 0.7669682E-02 Gb(Abramov) 0.1629732E+00 Vb(Abramov) -0.7174459E+00 Hb(Abramov) -0.5544727E+00 Ex_ueg -0.1598824E+00 Ec_ueg -0.1995156E-01 Delta_ex 0.1551785E+00 Delta_ec 0.5510593E-01 Delta_et -0.1301968E+01 Pxc 0.8013528E+01 Qxc 0.2816003E+01 3,-1 90 3 +1 6.169948 -4.983432 -2.307572 Rho 0.8985497E-02 |GRAD(Rho)| 0.2149823E-16 GRAD(Rho)x 0.1896676E-16 GRAD(Rho)y -0.9778148E-17 GRAD(Rho)z -0.2612250E-17 Laplacian 0.3542046E-01 (-1/4)Del**2(Rho)) -0.8855116E-02 Diamond 0.8015536E-03 Metallicity 0.7555486E+00 Ellipticity -0.1131161E+01 Gb(Abramov) 0.7018489E-02 Vb(Abramov) -0.5181862E-02 Hb(Abramov) 0.1836627E-02 Ex_ueg -0.1379668E-02 Ec_ueg -0.3222611E-03 Delta_ex -0.1549231E-02 Delta_ec 0.3430716E-03 Delta_et -0.2495887E-02 Pxc 0.4281211E+01 Qxc -0.4515767E+01 3,+1 91 3 -1 2.520219 -7.633040 -0.098043 Rho 0.3258855E+00 |GRAD(Rho)| 0.1377577E-14 GRAD(Rho)x 0.1373893E-14 GRAD(Rho)y -0.3416338E-16 GRAD(Rho)z 0.9471882E-16 Laplacian -0.1647931E+01 (-1/4)Del**2(Rho)) 0.4119827E+00 Diamond 0.5845262E+01 Metallicity -0.6453312E+01 Ellipticity 0.8088217E-02 Gb(Abramov) 0.1684536E+00 Vb(Abramov) -0.7488899E+00 Hb(Abramov) -0.5804363E+00 Ex_ueg -0.1656298E+00 Ec_ueg -0.2057878E-01 Delta_ex 0.1654300E+00 Delta_ec 0.5723379E-01 Delta_et -0.1369774E+01 Pxc 0.8048572E+01 Qxc 0.2890425E+01 3,-1 92 3 +1 4.605781 -5.607787 -2.184370 Rho 0.2391501E-01 |GRAD(Rho)| 0.6865868E-16 GRAD(Rho)x 0.4336809E-17 GRAD(Rho)y 0.6852158E-16 GRAD(Rho)z 0.0000000E+00 Laplacian 0.8352131E-01 (-1/4)Del**2(Rho)) -0.2088033E-01 Diamond 0.8083827E-02 Metallicity 0.1637822E+01 Ellipticity -0.2231395E+01 Gb(Abramov) 0.1961993E-01 Vb(Abramov) -0.1835953E-01 Hb(Abramov) 0.1260399E-02 Ex_ueg -0.5088765E-02 Ec_ueg -0.1034243E-02 Delta_ex -0.4880813E-02 Delta_ec 0.9662058E-03 Delta_et -0.8554912E-02 Pxc 0.4920280E+01 Qxc -0.5051525E+01 3,+1 93 3 -1 6.679385 -2.846581 -0.534187 Rho 0.1945096E+00 |GRAD(Rho)| 0.1022163E-15 GRAD(Rho)x 0.8326673E-16 GRAD(Rho)y -0.5551115E-16 GRAD(Rho)z -0.2081668E-16 Laplacian 0.7785171E+00 (-1/4)Del**2(Rho)) -0.1946293E+00 Diamond 0.2101933E+01 Metallicity 0.5779810E+01 Ellipticity 0.1051280E-01 Gb(Abramov) 0.3172396E+00 Vb(Abramov) -0.4398499E+00 Hb(Abramov) -0.1226103E+00 Ex_ueg -0.8323512E-01 Ec_ueg -0.1135144E-01 Delta_ex -0.8883933E-01 Delta_ec 0.1779352E-01 Delta_et -0.2418165E+00 Pxc 0.7332558E+01 Qxc -0.4992790E+01 3,-1 94 3 -1 1.127399 -5.936340 -1.867380 Rho 0.2626375E+00 |GRAD(Rho)| 0.4123665E-12 GRAD(Rho)x -0.4050577E-12 GRAD(Rho)y 0.7118178E-13 GRAD(Rho)z -0.3012435E-13 Laplacian -0.1087986E+01 (-1/4)Del**2(Rho)) 0.2719966E+00 Diamond 0.3569086E+01 Metallicity -0.6822091E+01 Ellipticity 0.1655885E-01 Gb(Abramov) 0.1279332E+00 Vb(Abramov) -0.5278630E+00 Hb(Abramov) -0.3999298E+00 Ex_ueg -0.1242207E+00 Ec_ueg -0.1601800E-01 Delta_ex 0.9750629E-01 Delta_ec 0.4283819E-01 Delta_et -0.9220973E+00 Pxc 0.7755069E+01 Qxc 0.2276153E+01 3,-1 95 3 -1 2.631358 -4.926100 -1.129363 Rho 0.3301572E+00 |GRAD(Rho)| 0.8710523E-15 GRAD(Rho)x 0.5370036E-15 GRAD(Rho)y 0.4415676E-15 GRAD(Rho)z 0.5247640E-15 Laplacian -0.1619260E+01 (-1/4)Del**2(Rho)) 0.4048149E+00 Diamond 0.5856953E+01 Metallicity -0.6711680E+01 Ellipticity 0.4432793E-02 Gb(Abramov) 0.1829548E+00 Vb(Abramov) -0.7707245E+00 Hb(Abramov) -0.5877697E+00 Ex_ueg -0.1685309E+00 Ec_ueg -0.2089484E-01 Delta_ex 0.1633029E+00 Delta_ec 0.5638241E-01 Delta_et -0.1356083E+01 Pxc 0.8065670E+01 Qxc 0.2896345E+01 3,-1 96 3 -1 4.451223 -5.639627 0.292187 Rho 0.3044185E+00 |GRAD(Rho)| 0.1241841E-14 GRAD(Rho)x 0.1824716E-15 GRAD(Rho)y 0.6577338E-15 GRAD(Rho)z 0.1037429E-14 Laplacian -0.1482521E+01 (-1/4)Del**2(Rho)) 0.3706303E+00 Diamond 0.5023259E+01 Metallicity -0.6403205E+01 Ellipticity 0.8914214E-02 Gb(Abramov) 0.1484501E+00 Vb(Abramov) -0.6675305E+00 Hb(Abramov) -0.5190804E+00 Ex_ueg -0.1512446E+00 Ec_ueg -0.1900595E-01 Delta_ex 0.1442062E+00 Delta_ec 0.5272509E-01 Delta_et -0.1222623E+01 Pxc 0.7957749E+01 Qxc 0.2735059E+01 3,-1 97 3 -1 0.997998 -7.094858 -1.424711 Rho 0.3039015E+00 |GRAD(Rho)| 0.2479219E-14 GRAD(Rho)x -0.1085455E-14 GRAD(Rho)y 0.2168121E-14 GRAD(Rho)z -0.5172703E-15 Laplacian -0.1484655E+01 (-1/4)Del**2(Rho)) 0.3711638E+00 Diamond 0.5068722E+01 Metallicity -0.6375913E+01 Ellipticity 0.1270767E-01 Gb(Abramov) 0.1469755E+00 Vb(Abramov) -0.6651147E+00 Hb(Abramov) -0.5181392E+00 Ex_ueg -0.1509022E+00 Ec_ueg -0.1896839E-01 Delta_ex 0.1441282E+00 Delta_ec 0.5313812E-01 Delta_et -0.1230189E+01 Pxc 0.7955457E+01 Qxc 0.2712331E+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 36 37 38 39 40 41 42 43 44 89 43 74 87 81 64 56 53 80 66 54 47 94 97 76 39 71 42 45 36 95 57 67 50 68 73 58 38 77 96 44 46 88 60 69 83 91 48 63 82 85 79 62 93 1 1 2 3 3 4 4 4 4 4 4 5 7 7 9 10 10 11 12 12 12 13 13 14 15 16 17 17 17 17 18 18 19 19 20 21 21 22 24 28 30 31 32 33 3 11 33 22 28 5 6 7 8 9 10 18 25 26 20 18 22 18 18 25 27 16 20 20 20 22 22 27 29 30 23 24 22 33 21 26 29 24 33 31 32 33 33 34 1.000427 1.800171 1.785271 2.056522 1.849759 1.942895 1.789097 2.423546 1.785408 1.867046 2.494687 2.078129 1.062602 1.015852 2.181445 2.326691 1.860216 1.819231 2.251140 1.469649 0.988469 3.451338 1.796963 1.785674 1.798008 1.760276 2.035105 2.010682 1.861684 1.012697 1.791086 1.822339 1.879038 2.200345 2.094705 1.643987 0.990359 2.643054 2.766162 0.997152 1.668970 2.048945 1.831097 1.795665 1.000491 1.804348 1.785308 2.057031 1.850229 1.943578 1.789118 2.423960 1.785438 1.867691 2.494826 2.078758 1.062633 1.015874 2.182191 2.326910 1.860581 1.819340 2.251674 1.469982 0.988486 3.508982 1.797154 1.785784 1.798139 1.760277 2.035517 2.014340 1.863010 1.012750 1.791114 1.822595 1.879689 2.201079 2.096260 1.645608 0.990463 2.645100 2.767117 0.997206 1.670178 2.050007 1.831434 1.795799 16 24 24 25 24 27 24 27 22 22 29 25 16 15 25 28 22 22 27 20 16 38 22 24 23 20 25 26 27 16 24 25 22 25 25 22 16 29 31 19 23 25 23 23 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 H O O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H H H O O Mo O 0.3000 -0.8800 -0.9074 2.1546 -1.0113 -0.8724 -0.8129 -0.8771 -0.9708 -0.9582 -0.9060 -0.9356 -0.8771 -0.8709 -0.8819 -0.8313 -0.9000 2.1443 -0.9656 2.0020 -0.9235 2.3163 -0.8984 -0.8774 0.3488 0.3551 0.3262 0.3232 0.3188 0.3010 -0.9121 -0.9167 1.9831 -0.8868 0.5573 1.9654 1.8707 0.1595 1.9363 1.9634 1.8312 1.9647 1.9411 1.9582 1.9617 1.8660 1.9602 1.9674 1.9582 1.9814 1.8754 0.1939 1.9468 0.1234 1.8599 0.1872 1.9615 1.9685 0.4835 0.4992 0.5518 0.5379 0.5413 0.5430 1.8644 1.9551 0.1639 1.9598 0.1427 4.8975 5.0099 -0.0886 5.0584 4.8925 4.9502 4.8954 5.0137 4.9791 4.9266 5.0410 4.9006 4.8864 4.9077 4.8299 4.9981 -0.1151 4.9995 0.0473 5.0375 -0.1896 4.9209 4.8891 0.1677 0.1456 0.1220 0.1390 0.1399 0.1560 5.0249 4.9437 0.0306 4.9112 0.0000 0.0171 0.0267 3.7745 0.0166 0.0165 0.0315 0.0170 0.0159 0.0209 0.0177 0.0286 0.0163 0.0171 0.0160 0.0200 0.0265 3.7768 0.0193 3.8273 0.0260 3.6861 0.0160 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0179 3.8225 0.0158 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 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 31 32 33 34 H O O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H H H O O Mo O 0.015144 -1.014754 -0.685904 2.596918 -1.102647 -1.003699 -0.467108 -1.005666 -1.073786 -1.036431 -0.950403 -0.644054 -1.017959 -1.004684 -1.027767 -0.946081 -0.638254 2.598851 -1.045164 2.569494 -0.658406 2.604917 -1.030688 -1.013231 0.027957 0.029036 0.015681 0.015566 0.030049 0.020014 -0.766686 -0.947156 2.585053 -1.028151 0.294023 -0.885960 -0.905605 1.991810 -0.917784 -0.889412 -0.821239 -0.894420 -0.835541 -0.696900 -0.860660 -0.953101 -0.909471 -0.877909 -0.914630 -0.788104 -0.691406 1.977802 -0.878445 2.015526 -0.898939 1.970220 -0.912583 -0.767955 0.314847 0.308259 0.323614 0.339836 0.290443 0.205763 -0.967836 -0.872838 2.020831 -0.912235 0.421217 -0.905982 -1.002136 2.104191 -1.000599 -0.895620 -0.943627 -0.886531 -0.954130 -0.807516 -0.923005 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3.21 1.92 -1.39 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:z -24.020 -24.020 -24.020 -24.020 -6.493 -24.020 -6.493 -6.493 -6.493 -0.329 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 24 22 9 27 6 12 7 1 5 33 O O O O H O H H H Mo -22.470 2.00 4 A 38.54 24.30 9.94 6.92 3.37 3.34 3.08 1.85 1.27 1.03 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S -24.020 -24.020 -24.020 -24.020 -6.493 -24.020 -6.493 -6.493 -6.493 -24.020 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 24 22 17 9 7 27 6 4 1 28 O O O O H O H H H O -22.295 2.00 5 A 57.89 21.45 5.42 3.29 2.94 2.24 1.32 1 1 1 1 1 1 1 S S S S S S P:y -24.020 -24.020 -6.493 -24.020 -6.493 -24.020 11.031 2.00 2.00 1.00 2.00 1.00 2.00 0.00 27 9 5 23 1 28 5 O O H O H O H -22.018 2.00 6 A 53.71 9.65 6.11 5.37 4.57 3.71 2.00 1.80 1.73 1.07 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:x -24.020 -24.020 -24.020 -6.493 -24.020 -24.020 -24.020 -24.020 -24.020 -9.089 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.33 17 12 22 4 15 24 26 10 16 17 O O O H O O O O O O 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6.57 6.48 3.80 3.49 3.26 2.64 2.45 2.21 2.13 1.99 1.91 1.89 1.77 1.75 1.73 1.72 1.35 1.33 1.32 1.29 1.13 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x D:xz P:y P:z P:y P:z P:x D:xy P:y S P:y P:z P:x P:z P:x D:xz S D:xy P:y P:x D:z2 D:yz S -9.089 -9.089 -3.726 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -9.089 -24.020 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -6.493 -3.726 -9.089 -9.089 -3.726 -3.726 -6.493 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 2.00 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 12 12 30 17 17 12 11 13 31 15 12 14 16 15 9 24 31 2 33 21 10 32 33 4 O O Mo O O O O O Mo O O O O O O O Mo H Mo O O Mo Mo H -9.157 2.00 32 A 7.25 5.25 5.20 4.89 3.45 3.35 3.27 3.24 2.89 2.75 2.44 2.15 2.03 1.99 1.95 1.84 1.75 1.67 1.56 1.39 1.35 1.35 1.34 1.28 1.25 1.24 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:z P:y P:x P:x D:yz P:x P:y P:x P:x P:z P:y P:z P:z P:z P:z D:x2-y2 P:z P:z P:x P:z P:y D:x2-y2 S D:z2 D:yz D:xz 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O O O Mo -7.629 2.00 54 A 6.98 6.95 6.39 5.50 5.20 4.13 3.08 2.68 2.66 2.40 2.31 2.23 2.19 2.05 1.95 1.91 1.69 1.62 1.61 1.50 1.42 1.34 1.24 1.22 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:z P:x P:z P:x P:x P:x P:y P:z P:x D:xy P:z D:x2-y2 P:z P:z D:z2 P:x P:y P:x P:y D:yz D:z2 D:xz -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -9.089 -3.726 -9.089 -9.089 -3.726 -9.089 -9.089 -9.089 -9.089 -3.726 -3.726 -3.726 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 21 15 25 24 18 23 29 8 18 26 9 26 20 31 14 31 8 16 33 22 29 13 18 34 32 33 O O O O O O O O O O O O O Mo O Mo O O Mo O O O O Mo Mo Mo -7.501 2.00 55 A 9.66 6.80 5.76 5.56 4.33 4.12 3.70 3.57 3.43 3.35 3.01 2.75 2.63 2.34 2.04 1.44 1.39 1.36 1.34 1.31 1.27 1.15 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:x P:z P:y P:y P:z P:x P:x P:y P:x P:y P:z P:z P:z P:y D:z2 P:x P:z D:z2 P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -9.089 -9.089 -3.726 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 28 23 27 28 8 18 14 21 27 13 24 11 20 27 12 29 16 10 32 23 8 31 18 O O O O O O O O O O O O O O O O O O Mo O O Mo O -7.312 2.00 56 A 11.83 11.48 7.61 5.26 5.03 4.96 4.47 4.08 2.68 2.49 2.30 2.24 2.14 1.68 1.51 1.45 1.38 1.35 1.34 1.21 1.19 1.16 1.14 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:z P:x P:x P:z P:x D:xy P:y S P:y P:y P:z D:yz D:xy P:z P:z P:x P:z D:xz P:z S -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -9.089 -4.115 -9.089 -9.089 -9.089 -3.726 -3.726 -9.089 -9.089 -9.089 -9.089 -3.726 -9.089 -4.115 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.00 13 10 25 15 11 16 10 17 17 12 31 13 31 16 25 12 30 30 23 10 21 13 31 25 30 O O O O O O O O O O Mo O Mo O O O Mo Mo O O O O Mo O Mo -7.229 2.00 57 A 10.11 7.27 7.04 5.85 5.72 5.24 3.93 3.78 3.75 3.59 3.15 2.69 2.55 2.07 1.95 1.88 1.87 1.75 1.68 1.42 1.18 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:z P:x P:z P:y P:y P:z P:x P:x P:x P:z P:y P:x D:yz P:x P:x P:x P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 13 24 29 20 14 11 18 10 18 24 19 15 23 11 24 18 30 8 20 16 26 28 O O O O O O O O O O O O O O O O Mo O O O O O -7.114 2.00 58 A 10.86 7.74 5.92 5.71 5.50 5.34 5.24 3.76 3.75 3.74 2.64 2.29 1.84 1.83 1.71 1.62 1.62 1.56 1.36 1.29 1.23 1.15 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x P:y P:y P:z P:y P:y D:z2 D:x2-y2 D:xz P:z P:y P:x P:z P:z P:z P:x D:yz P:z P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -3.726 -3.726 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.726 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 22 15 9 23 22 16 9 16 22 25 33 33 33 21 28 26 29 9 26 28 31 27 25 17 O O O O O O O O O O Mo Mo Mo O O O O O O O Mo O O O -6.869 2.00 59 A 7.83 7.01 6.87 5.95 4.78 4.54 4.38 4.25 4.22 4.19 2.84 2.62 2.59 2.14 2.02 1.90 1.86 1.53 1.50 1.50 1.37 1.32 1.29 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:x P:y P:x P:z P:z P:x P:x P:x P:z P:z P:z P:z P:x P:z P:x P:z P:x P:x P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 20 29 12 23 14 20 10 29 28 26 11 26 12 25 19 24 13 22 27 17 9 8 12 O O O O O O O O O O O O O O O O O O O O O O O O -6.843 2.00 60 A 14.62 11.21 6.24 5.21 4.81 4.68 3.59 3.34 3.24 3.14 3.13 2.85 2.60 2.57 2.10 1.91 1.58 1.41 1.34 1.29 1.20 1.15 1.14 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:x P:x P:x P:x P:x P:z P:z P:z P:y P:z P:x P:z P:z P:z P:y P:x P:y P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 9 23 9 22 25 15 29 13 21 8 26 22 10 15 19 25 20 29 29 11 25 18 23 O O O O O O O O O O O O O O O O O O O O O O O O -6.626 2.00 61 A 10.16 6.17 5.61 4.29 4.22 4.22 4.12 4.10 3.76 3.54 3.33 3.29 3.03 2.85 2.84 2.80 2.50 2.29 1.88 1.75 1.70 1.47 1.46 1.41 1.29 1.28 1.27 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:x P:x P:x P:z P:y P:z P:x P:z P:x P:z P:z P:x P:z P:x P:x P:y P:z P:x P:y P:y P:z P:x P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 18 11 10 21 15 19 14 29 21 25 12 23 25 15 12 13 26 11 27 24 14 9 23 23 9 28 20 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.589 2.00 62 A 7.11 6.50 6.16 5.94 5.79 5.36 5.33 4.67 3.65 3.45 3.14 2.95 2.94 2.45 2.29 2.24 2.20 2.11 1.82 1.81 1.58 1.44 1.44 1.40 1.38 1.37 1.35 1.23 1.21 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:x P:x P:x P:z P:z P:y P:z P:y P:z P:x P:z P:y P:z P:x P:x P:y P:z P:x P:y P:z P:z P:z P:z P:y P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 29 15 13 11 25 21 14 18 16 25 23 12 19 23 28 11 20 15 13 26 23 25 16 13 22 19 8 19 10 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.533 2.00 63 A 8.59 6.10 5.68 4.98 4.83 4.80 3.66 3.66 3.61 3.56 3.49 3.35 3.01 2.76 2.75 2.40 2.34 2.24 2.21 1.81 1.78 1.68 1.49 1.37 1.23 1.16 1.13 1.09 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:x P:y P:x P:x P:z P:z P:x P:x P:y P:x P:x P:z P:z P:y P:y P:x P:y P:y P:z P:z P:z P:y P:x P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 11 26 13 14 9 25 8 22 29 19 12 20 15 11 28 16 20 9 26 27 24 20 14 12 13 18 16 23 18 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.475 2.00 64 A 7.46 6.75 5.89 5.07 4.67 4.67 4.36 4.11 4.01 2.96 2.76 2.74 2.73 2.63 2.20 2.17 2.17 2.08 2.00 1.92 1.87 1.79 1.73 1.50 1.49 1.48 1.39 1.39 1.18 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:y P:y P:x P:x P:z P:z P:z P:y P:y P:x P:y P:y P:z P:z P:z P:y P:x P:y P:x P:x P:z P:z P:z P:y P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 19 15 13 24 25 24 22 14 11 18 16 20 23 25 21 16 26 24 10 29 23 9 29 20 8 17 12 19 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.408 2.00 65 A 10.73 9.02 8.89 7.92 6.10 4.64 4.34 3.94 3.16 3.12 2.78 2.73 2.69 2.53 2.28 2.25 1.70 1.69 1.60 1.35 1.21 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:y P:y P:z P:y P:x P:x P:x P:y P:x P:y P:x P:y P:x P:z P:z P:y P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 25 15 24 26 20 19 21 24 19 9 29 15 8 10 23 22 12 11 16 13 26 O O O O O O O O O O O O O O O O O O O O O O -6.308 2.00 66 A 9.77 7.43 7.19 6.01 5.33 5.33 4.76 4.12 4.03 3.69 3.65 3.58 3.32 2.88 2.50 2.35 2.19 1.88 1.58 1.47 1.45 1.28 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:z P:x P:y P:x P:z P:x P:x P:y P:z P:x P:y P:x P:x P:z P:y P:y P:z P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 22 8 8 28 28 28 21 29 23 9 23 26 22 8 27 16 9 19 13 23 29 21 O O O O O O O O O O O O O O O O O O O O O O O -6.165 2.00 67 A 16.30 9.86 6.43 4.70 4.50 4.48 4.46 3.73 3.13 2.93 2.80 2.64 2.30 1.97 1.86 1.71 1.60 1.54 1.47 1.42 1.40 1.34 1.31 1.20 1.13 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x P:x P:y P:z P:x P:x P:z P:z P:x P:x P:z P:z P:z P:y P:z P:x P:y P:x P:x P:x P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 18 20 9 14 29 11 8 21 27 27 20 17 23 29 28 17 23 9 8 27 24 15 16 10 18 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.122 2.00 68 A 9.54 7.21 5.28 4.76 4.67 4.55 4.54 4.48 4.11 3.70 3.04 2.94 2.92 2.57 2.37 2.34 2.23 2.16 2.08 1.93 1.67 1.52 1.45 1.33 1.24 1.16 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x P:z P:x P:y P:y P:z P:x P:y P:z P:y P:y P:x P:y P:x P:x P:y P:y P:x P:x P:x P:x P:z P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 14 21 29 27 29 10 15 18 19 22 26 12 28 14 24 13 16 23 23 19 26 17 28 25 21 24 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.095 2.00 69 A 7.09 6.08 5.86 5.77 5.63 5.61 5.09 3.78 3.41 3.04 2.70 2.68 2.67 2.28 2.27 2.15 2.09 2.06 1.87 1.68 1.65 1.36 1.29 1.27 1.18 1.16 1.13 1.09 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:y P:z P:y P:z P:x P:z P:z P:z P:y P:y P:z P:z P:y P:x P:z P:y P:z P:z P:z P:z P:x P:z P:z P:x P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 27 17 8 29 18 26 27 12 21 13 23 24 15 19 17 28 11 28 27 28 25 11 29 22 8 16 19 26 22 15 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.055 2.00 70 A 7.16 6.18 5.76 4.54 4.36 4.36 4.07 3.96 3.72 3.10 3.03 2.81 2.40 2.31 2.23 2.17 2.10 2.08 2.06 1.94 1.90 1.77 1.75 1.74 1.69 1.49 1.27 1.24 1.21 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:z P:y P:z P:x P:x P:x P:y P:x P:z P:z P:z P:z P:z P:x P:x P:z P:x P:y P:z P:x P:y P:y P:x P:z P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 22 11 19 24 10 28 29 27 16 23 26 11 21 18 17 13 12 17 29 28 25 12 23 12 16 9 10 14 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.974 2.00 71 A 9.50 8.01 7.96 6.68 4.81 4.30 3.86 3.67 3.52 3.42 3.35 3.17 2.49 2.23 2.09 1.90 1.84 1.83 1.62 1.51 1.41 1.29 1.22 1.10 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:z P:y P:y P:x P:y P:x P:z P:z P:y P:z P:x P:x P:x P:y P:x P:y P:z P:y P:z P:x P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 19 29 20 22 9 23 18 22 23 25 24 20 9 17 12 10 16 26 27 19 14 21 16 26 18 O O O O O O O O O O O O O O O O O O O O O O O O O O -5.885 2.00 72 A 6.77 6.35 6.19 5.52 5.02 5.00 4.93 4.68 4.31 4.01 3.05 2.56 2.07 2.07 2.06 2.06 1.99 1.97 1.63 1.60 1.58 1.56 1.49 1.48 1.42 1.31 1.29 1.19 1.16 1.13 1.12 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:z P:y P:z P:z P:x P:x P:z P:z P:y P:y P:z P:z P:x P:y P:y P:z P:x P:z P:x P:y P:y P:x P:z P:x P:y P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 21 16 25 20 23 9 22 24 20 17 8 14 22 13 28 18 25 19 18 15 27 9 14 14 27 8 17 26 15 10 29 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.868 2.00 73 A 7.58 7.20 6.58 6.41 5.08 4.62 4.54 4.53 3.91 3.57 3.32 3.31 2.94 2.25 1.95 1.89 1.67 1.65 1.61 1.61 1.60 1.59 1.43 1.22 1.12 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:x P:x P:x P:x P:y P:y P:y P:y P:x P:z P:x P:z P:y P:z P:z P:x P:z P:y P:x P:z P:y P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 9 15 29 11 25 15 12 28 9 17 23 16 13 27 12 10 19 22 10 11 25 26 23 20 10 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.791 2.00 74 A 8.85 8.18 6.37 5.35 5.31 5.31 5.23 4.16 3.65 3.39 3.17 3.08 2.63 2.62 2.51 2.51 2.46 2.10 1.97 1.67 1.36 1.24 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:y P:y P:z P:y P:x P:y P:x P:z P:z P:z P:z P:z P:y P:y P:z P:y P:x P:y P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 27 16 22 26 28 8 20 29 18 22 23 19 22 14 16 27 17 28 8 18 24 18 21 O O O O O O O O O O O O O O O O O O O O O O O O -5.778 2.00 75 A 13.05 10.76 9.57 7.66 5.79 3.22 3.11 2.90 2.82 2.79 2.68 2.36 2.30 2.08 2.03 1.76 1.68 1.52 1.48 1.28 1.27 1.25 1.20 1.18 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:y P:x P:z P:y P:y P:z P:z P:x P:y P:z P:y P:z P:y P:x P:x P:x P:y P:y P:x P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 24 11 12 14 10 23 20 11 29 15 26 12 11 18 12 27 21 27 23 10 24 13 9 21 O O O O O O O O O O O O O O O O O O O O O O O O O -5.689 2.00 76 A 9.84 8.26 6.28 5.91 5.70 5.28 3.67 3.66 3.60 3.52 3.48 3.40 3.35 2.99 2.75 2.01 1.95 1.84 1.79 1.71 1.68 1.65 1.49 1.28 1.18 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:x P:y P:y P:z P:x P:x P:y P:y P:y P:y P:x P:x P:z P:z P:y P:z P:x P:z P:y P:z P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 8 13 16 18 18 28 14 14 25 26 24 14 20 24 12 15 23 25 16 11 11 22 22 29 21 O O O O O O O O O O O O O O O O O O O O O O O O O O -5.673 2.00 77 A 19.69 15.61 13.94 8.58 7.26 6.87 3.76 2.13 1.60 1.43 1.39 1.34 1.29 1.20 1.20 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:z P:z P:z P:y P:y P:y P:z P:z P:y P:y P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 20 18 18 20 24 14 14 19 26 12 28 9 11 27 28 O O O O O O O O O O O O O O O O -5.629 2.00 78 A 18.06 15.28 8.73 8.19 6.20 6.14 5.30 3.01 2.15 2.01 1.93 1.71 1.47 1.38 1.37 1.34 1.19 1.14 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:x P:z P:y P:z P:z P:y P:x P:x P:y P:x P:z P:x P:z P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 28 8 29 27 8 22 29 21 27 8 9 23 16 16 18 13 26 22 O O O O O O O O O O O O O O O O O O O -5.611 2.00 79 A 10.67 10.08 6.94 6.74 5.94 5.74 5.60 4.02 2.86 2.54 2.51 2.49 2.45 2.43 2.28 2.22 2.18 1.99 1.74 1.59 1.54 1.49 1.16 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:x P:x P:y P:z P:z P:z P:y P:z P:y P:x P:y P:y P:z P:z P:z P:y P:z P:y P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 10 16 10 15 27 25 13 29 21 26 25 27 20 23 10 8 17 8 14 14 16 24 27 O O O O O O O O O O O O O O O O O O O O O O O O -5.551 2.00 80 A 12.28 8.58 8.08 7.40 5.98 4.96 4.11 4.01 3.98 3.87 3.23 3.15 2.34 2.31 2.27 2.02 1.76 1.44 1.33 1.14 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:y P:z P:y P:x P:z P:x P:x P:y P:x P:y P:z P:y P:y P:x P:z P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 24 13 26 20 11 9 10 29 12 11 19 13 28 25 18 16 18 9 24 22 O O O O O O O O O O O O O O O O O O O O O -5.507 2.00 81 A 14.05 6.74 6.58 5.52 5.50 5.08 4.54 4.20 3.41 3.24 2.96 2.87 2.66 2.63 2.23 2.02 1.69 1.58 1.44 1.39 1.29 1.25 1.23 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:z P:z P:y P:y P:x P:x P:z P:z P:x P:x P:y P:z P:z P:z P:y P:y P:y P:y P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 28 23 25 17 27 27 15 15 11 13 10 17 14 17 18 11 12 9 25 10 26 29 9 O O O O O O O O O O O O O O O O O O O O O O O O -5.463 2.00 82 A 9.03 8.72 5.22 5.17 4.76 4.52 4.47 4.09 3.43 3.27 3.22 2.97 2.93 2.84 2.51 2.46 2.29 2.03 1.98 1.94 1.51 1.45 1.35 1.25 1.23 1.23 1.23 1.15 1.11 1.09 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:z P:z P:z P:z P:y P:z P:y P:z P:x P:x P:x P:z P:x P:y P:z P:z P:y P:z P:x P:z P:z P:y P:x P:z P:x P:y P:x P:x P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 28 23 17 27 22 15 11 23 25 9 13 16 11 29 9 12 22 26 29 24 16 26 8 28 20 13 14 25 15 23 9 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.401 2.00 83 A 15.26 10.34 7.91 5.81 5.09 3.70 3.66 3.13 3.09 2.91 2.07 2.00 1.95 1.90 1.77 1.71 1.66 1.65 1.63 1.59 1.53 1.40 1.38 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:x P:x P:x P:x P:x P:z P:y P:z P:x P:z P:z P:y P:z P:y P:z P:y P:z P:z P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 15 26 25 16 10 25 12 28 10 11 27 14 17 28 9 23 12 14 14 8 16 29 21 O O O O O O O O O O O O O O O O O O O O O O O O -5.324 2.00 84 A 12.93 12.53 10.43 9.89 9.27 4.00 3.58 3.28 2.90 2.47 2.26 2.22 2.04 1.86 1.75 1.69 1.62 1.25 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:y P:z P:x P:y P:x P:x P:z P:x P:y P:z P:y P:z P:x P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 26 15 10 13 11 24 25 17 17 23 26 16 9 22 12 27 29 19 O O O O O O O O O O O O O O O O O O O -5.245 2.00 85 A 25.00 13.93 11.08 4.75 4.06 4.05 3.83 3.29 3.27 3.03 2.30 2.14 1.57 1.29 1.17 1.11 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:x P:z P:y P:x P:z P:z P:z P:z P:y P:x P:y P:x P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 17 11 17 26 26 17 10 15 16 22 14 10 11 28 27 27 20 O O O O O O O O O O O O O O O O O O -5.187 2.00 86 A 12.32 11.66 7.11 6.94 6.28 4.80 4.25 3.66 3.33 3.29 2.84 2.67 2.49 2.08 2.02 2.01 1.82 1.54 1.44 1.23 1.16 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:z P:x P:y P:z P:z P:x P:z P:x P:z P:x P:x P:y P:z P:z P:x P:x P:x P:z P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 28 15 23 29 29 27 9 16 16 27 15 10 28 10 11 11 26 27 22 14 25 26 O O O O O O O O O O O O O O O O O O O O O O O -5.089 2.00 87 A 10.87 7.70 7.14 6.81 6.60 5.71 5.02 4.36 4.24 2.61 2.59 2.58 2.36 2.01 1.84 1.78 1.70 1.70 1.47 1.41 1.40 1.35 1.29 1.29 1.24 1.20 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:z P:y P:y P:x P:x P:x P:y P:x P:y P:z P:x P:x P:z P:x P:z P:y P:z P:z P:x P:y P:z P:y P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 18 14 20 14 17 11 20 26 14 18 18 27 26 27 15 23 17 11 24 12 20 23 28 15 16 27 29 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -4.907 2.00 88 A 14.00 8.58 8.26 7.74 5.85 4.88 4.81 4.12 4.06 4.05 3.74 3.31 3.20 2.95 2.84 2.77 1.95 1.42 1.26 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:x P:z P:y P:y P:x P:y P:z P:z P:z P:z P:x P:z P:y P:y P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 26 26 17 16 12 14 12 14 16 16 10 18 24 10 14 20 18 27 25 O O O O O O O O O O O O O O O O O O O O -2.368 0.00 89 A 31.60 11.58 9.06 8.91 5.84 4.82 4.51 2.14 1.67 1.46 1.24 1.11 1 1 1 1 1 1 1 2 1 1 1 1 D:z2 D:x2-y2 P:z P:z D:xz P:x P:x D:z2 P:y D:z2 D:yz P:x -3.726 -3.726 -9.089 -9.089 -3.726 -9.089 -9.089 3.574 -9.089 -3.726 -3.726 -9.089 1.00 1.00 1.33 1.33 1.00 1.33 1.33 0.00 1.33 1.00 1.00 1.33 33 33 15 23 33 15 23 33 28 30 33 22 Mo Mo O O Mo O O Mo O Mo Mo O -2.017 0.00 90 A 27.24 10.29 9.07 3.68 3.58 3.50 3.20 2.72 2.58 2.39 1.65 1.61 1.50 1.33 1.21 1.13 1.00 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 D:yz P:z D:xy D:yz P:z D:yz D:yz P:x P:z D:z2 P:y P:y D:xz D:x2-y2 D:z2 D:xy P:z -3.726 -9.089 -3.726 -3.726 -9.089 -3.726 3.574 -9.089 -9.089 -3.726 -9.089 -9.089 -3.726 -3.726 -3.726 -3.726 -9.089 1.00 1.33 1.00 1.00 1.33 1.00 0.00 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.33 33 21 33 32 22 30 33 21 9 30 9 20 30 32 31 31 13 Mo O Mo Mo O Mo Mo O O Mo O O Mo Mo Mo Mo O -1.955 0.00 91 A 19.47 12.38 5.72 5.42 4.24 3.56 3.38 3.06 3.02 2.99 2.94 2.71 2.63 2.53 1.91 1.91 1.72 1.35 1.22 1.21 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 D:xy D:xy P:y D:xz P:z D:x2-y2 P:y P:z P:x P:y D:z2 D:xz D:x2-y2 D:xy P:z P:x D:xy D:yz D:xy P:x P:y P:z -3.726 -3.726 -9.089 -3.726 -9.089 -3.726 -9.089 -9.089 -9.089 -9.089 -3.726 -3.726 -3.726 3.574 -9.089 -9.089 -3.726 -3.726 3.574 -9.089 -9.089 -9.089 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 0.00 1.33 1.33 1.00 1.00 0.00 1.33 1.33 1.33 30 32 13 32 18 32 11 20 19 19 32 30 31 30 19 20 31 31 32 25 26 11 Mo Mo O Mo O Mo O O O O Mo Mo Mo Mo O O Mo Mo Mo O O O -1.905 0.00 92 A 13.23 6.92 6.29 5.49 4.65 3.91 2.59 2.33 2.27 2.26 2.22 2.18 2.08 1.97 1.80 1.72 1.61 1.60 1.52 1.44 1.40 1.33 1.32 1.24 1.12 1.11 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 D:xy D:yz P:x D:yz D:yz D:z2 P:y D:z2 D:z2 P:z D:xz D:xy D:xy P:z D:x2-y2 P:x P:x D:yz P:z D:xy P:y P:z P:z D:yz P:x 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29 18 32 Mo O Mo O Mo Mo O O Mo Mo O Mo O O Mo -1.196 0.00 101 A 12.32 8.41 7.02 5.95 4.92 4.47 2.92 2.61 2.60 2.34 2.30 2.11 2.03 2.01 1.94 1.91 1.85 1.50 1.45 1.45 1.35 1.33 1.17 1.17 1.03 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 D:xz D:z2 P:y D:x2-y2 D:xy P:z P:x D:xz P:x D:yz D:z2 P:x P:y P:y D:x2-y2 D:yz D:x2-y2 D:xy D:xy D:z2 P:y P:y P:z D:z2 D:xy -3.726 -3.726 -9.089 -3.726 -3.726 -9.089 -9.089 3.574 -9.089 -3.726 -3.726 -9.089 -9.089 -9.089 -3.726 -3.726 -3.726 3.574 -3.726 -3.726 -9.089 -9.089 -9.089 3.574 -3.726 1.00 1.00 1.33 1.00 1.00 1.33 1.33 0.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 0.00 1.00 1.00 1.33 1.33 1.33 0.00 1.00 32 32 18 32 30 19 20 32 10 32 34 14 11 24 31 31 30 30 31 31 19 26 25 32 33 Mo Mo O Mo Mo O O Mo O Mo Mo O O O Mo Mo Mo Mo Mo Mo O O O Mo Mo -0.992 0.00 102 A 18.13 8.53 5.17 4.97 4.79 4.54 3.47 3.18 2.80 2.76 2.71 2.61 1.72 1.72 1.66 1.50 1.45 1.36 1.17 1.13 1.11 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 D:xy D:yz P:x P:x 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33 31 30 30 Mo Mo O O Mo Mo Mo O Mo O O O O Mo O Mo Mo Mo Mo -0.091 0.00 104 A 24.03 20.16 12.53 10.83 9.42 8.46 6.83 6.83 -3.68 2.60 2.56 2.25 -2.20 -1.49 -1.26 -1.25 -1.25 -1.07 1.05 1.03 1.03 2 1 2 2 2 2 1 1 2 1 1 1 1 2 2 2 2 1 1 1 1 S S S S S S S S S S S D:x2-y2 S S S S S S D:xy D:z2 D:xz 0.856 -4.115 0.856 0.856 0.856 0.856 -4.115 -4.115 2.471 -4.115 -4.115 -3.726 -6.493 2.471 2.471 2.471 2.471 -6.493 -3.726 -3.726 -3.726 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 32 32 34 33 30 31 34 33 6 30 31 32 6 5 1 7 3 1 32 32 33 Mo Mo Mo Mo Mo Mo Mo Mo H Mo Mo Mo H H H H H H Mo Mo Mo 0.154 0.00 105 A 11.59 9.82 8.45 7.96 6.99 6.47 4.92 4.62 4.60 3.24 2.85 2.83 2.52 2.42 2.37 1.46 1.13 1.04 1.03 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S D:x2-y2 S D:z2 D:xz S P:y D:xz D:xy D:z2 S D:x2-y2 P:x P:x P:y D:xz P:x -4.115 0.856 0.856 -3.726 0.856 -3.726 -3.726 -4.115 -9.089 -3.726 -3.726 -3.726 -4.115 -3.726 -9.089 -9.089 -9.089 -3.726 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Mo O O 0.407 0.00 107 A 21.92 15.74 12.93 7.03 6.70 2.56 2.55 2.48 2.48 2.36 2.24 1.95 1.74 1.30 -1.23 1.20 -1.12 1.10 1.09 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S D:xz D:xy D:x2-y2 D:x2-y2 D:z2 D:x2-y2 P:x S D:xy D:z2 S P:x P:z P:z P:x 0.856 -4.115 0.856 -4.115 -3.726 -3.726 -3.726 -3.726 -3.726 -3.726 -9.089 -4.115 -3.726 -3.726 2.471 -9.089 -0.329 -9.089 -9.089 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 0.00 1.33 0.00 1.33 1.33 30 30 31 31 33 32 34 32 33 30 19 33 31 32 2 18 30 9 22 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo Mo H O Mo O O 0.423 0.00 108 A 14.86 12.00 7.88 7.39 6.16 5.95 4.75 4.26 3.15 2.40 2.39 2.20 1.72 1.71 1.70 1.36 1.34 1.20 1.18 -1.14 1.08 1.01 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 S S S D:xy P:x D:z2 D:xz D:x2-y2 D:x2-y2 P:x D:x2-y2 S S P:x S P:y D:xz P:x P:x S D:x2-y2 S 0.856 -4.115 0.856 -3.726 -9.089 -3.726 -3.726 -3.726 -3.726 -9.089 -3.726 -4.115 0.856 -9.089 0.856 -9.089 -3.726 -0.329 -9.089 2.471 -3.726 -4.115 0.00 1.00 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1.93 1.85 1.75 1.60 1.51 -1.48 1.45 1.44 1.40 1.39 1.21 1.21 -1.17 1.15 1.08 1.00 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 S S D:xz D:xz D:yz D:x2-y2 S S P:z D:x2-y2 D:x2-y2 D:yz S S P:z D:xz S P:x S S P:y S P:x S P:y D:z2 P:z D:z2 D:xz S P:y S D:z2 0.856 -4.115 -3.726 -3.726 -3.726 -3.726 2.471 -6.493 -9.089 -3.726 -3.726 -3.726 -6.493 2.471 -9.089 -3.726 -6.493 -9.089 2.471 -6.493 -9.089 -6.493 -0.329 2.471 -9.089 -3.726 -9.089 -3.726 -3.726 2.471 -9.089 -4.115 -3.726 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.33 1.00 1.00 1.00 1.00 0.00 1.33 1.00 1.00 1.33 0.00 1.00 1.33 1.00 0.00 0.00 1.33 1.00 1.33 1.00 1.00 0.00 1.33 1.00 1.00 33 33 32 30 30 30 4 7 20 34 33 32 4 3 11 31 6 11 2 3 29 2 33 7 21 32 18 34 34 1 10 30 30 Mo Mo Mo Mo Mo Mo H H O Mo Mo Mo H H O Mo H O H H O H Mo H O Mo O Mo Mo H O Mo Mo 1.131 0.00 113 A 17.09 5.21 5.11 4.75 4.74 4.52 4.13 3.68 3.50 3.36 3.16 2.95 2.95 1.82 1.78 1.72 1.64 1.59 1.57 1.38 1.27 1.17 1.16 -1.14 1.00 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 D:xz S S S P:x D:x2-y2 S S S D:x2-y2 D:z2 D:xz P:x P:z S D:yz S P:x P:z D:x2-y2 P:x D:yz P:y S P:z -3.726 -4.115 -4.115 0.856 -9.089 -3.726 -4.115 0.856 0.856 -3.726 -3.726 -3.726 -9.089 -9.089 -4.115 -3.726 0.856 -9.089 -9.089 -3.726 -9.089 -3.726 -9.089 2.471 -9.089 1.00 1.00 1.00 0.00 1.33 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 0.00 1.33 1.33 1.00 1.33 1.00 1.33 0.00 1.33 34 33 30 31 8 30 31 33 30 31 31 32 28 8 34 31 34 26 20 34 13 30 25 1 18 Mo Mo Mo Mo O Mo Mo Mo Mo Mo Mo Mo O O Mo Mo Mo O O Mo O Mo O H O 1.276 0.00 114 A 25.65 9.24 7.71 5.20 4.87 3.75 3.62 3.50 3.26 3.19 2.72 2.66 2.44 2.26 2.03 1.83 -1.26 1.25 1.21 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:xz D:x2-y2 P:x P:x D:xy P:y S D:z2 D:z2 P:x P:z D:xz D:x2-y2 S D:xz P:z P:x P:z D:x2-y2 S -3.726 -3.726 -9.089 -9.089 -3.726 -9.089 -6.493 -3.726 -3.726 -9.089 -9.089 -3.726 -3.726 2.471 -3.726 -9.089 -0.329 -9.089 -3.726 -24.020 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 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0.00 116 A 12.89 9.49 6.98 6.95 6.52 4.53 4.09 4.05 3.89 3.37 3.28 2.13 2.04 1.88 1.80 1.65 1.54 1.43 1.36 1.31 1.24 1.20 1.17 1.08 1.07 1.05 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:xz D:x2-y2 P:y D:z2 D:yz D:xz P:y S S P:z D:xz P:x P:x P:z P:y D:xy D:x2-y2 D:x2-y2 P:x S D:z2 P:x S S S P:y -3.726 -3.726 -9.089 -3.726 -3.726 -3.726 -9.089 -6.493 2.471 -9.089 -3.726 -9.089 -9.089 -9.089 -9.089 -3.726 -3.726 -3.726 -9.089 2.471 -3.726 -9.089 -24.020 -4.115 -6.493 -9.089 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 0.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 0.00 1.00 1.33 2.00 1.00 1.00 1.33 31 31 25 31 31 30 15 1 1 16 34 13 16 17 16 31 30 34 11 5 34 25 16 30 7 26 Mo Mo O Mo Mo Mo O H H O Mo O O O O Mo Mo Mo O H Mo O O Mo H O 1.898 0.00 117 A 16.42 10.90 10.74 6.75 4.85 4.36 3.33 2.97 2.90 2.84 2.58 2.48 2.23 2.04 1.91 1.37 1.35 1.33 1.30 1.29 1.27 1.16 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 D:xz D:xz D:yz D:z2 P:z P:z D:xy D:yz P:z P:z P:y P:x P:z 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9.585 3.574 3.574 -0.329 3.574 -0.329 2.471 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 2 1 31 1 2 7 7 31 33 32 32 31 31 33 33 12 4 30 4 34 33 3 33 32 17 9 30 32 25 30 22 33 32 31 31 33 3 H H H H Mo H H H H Mo Mo Mo Mo Mo Mo Mo Mo O H Mo H Mo Mo H Mo Mo O O Mo Mo O Mo O Mo Mo Mo Mo Mo H 2.939 0.00 122 A 26.78 23.09 12.59 11.08 8.74 8.27 5.43 -4.75 -3.43 3.26 3.19 -3.04 3.03 2.79 -2.37 -2.36 -2.28 2.23 2.12 2.09 -1.90 1.82 -1.79 -1.71 -1.70 1.50 1.46 -1.41 1.40 1.35 1.26 1.25 -1.23 1.10 1.08 1 2 2 1 2 2 2 1 1 2 1 1 2 1 2 1 2 1 2 2 2 2 2 2 2 1 2 1 1 1 1 1 2 1 1 S S S S D:yz D:yz D:yz S P:z D:x2-y2 P:y S D:xy P:z P:y P:z S P:x D:x2-y2 D:x2-y2 P:y D:x2-y2 P:z P:z P:z D:yz S S D:xz S D:xz P:z S D:yz P:y -6.493 2.471 2.471 -6.493 3.574 3.574 3.574 -4.115 -0.329 3.574 -0.329 -4.115 3.574 -0.329 9.585 -0.329 0.856 -0.329 3.574 3.574 9.585 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