52
M1
C  +8.99783581E+00 +2.10869233E+00 +1.08104644E+01 
H  +9.40836864E+00 +1.24200923E+00 +1.02426672E+01 
H  +8.77958562E+00 +2.88689934E+00 +1.00652187E+01 
C  +7.69670431E+00 +1.64360119E+00 +1.14581430E+01 
H  +7.10483669E+00 +1.12497246E+00 +1.06709882E+01 
H  +7.91933768E+00 +8.74920534E-01 +1.22084724E+01 
C  +5.97161851E+00 +2.11559097E+00 +1.30883017E+01 
H  +5.40126274E+00 +1.26763409E+00 +1.26454492E+01 
H  +5.22879998E+00 +2.88576203E+00 +1.33401247E+01 
C  +1.05471103E+01 +1.60579755E+00 +1.26080449E+01 
H  +1.12908039E+01 +9.82278456E-01 +1.20635386E+01 
H  +9.72900981E+00 +9.25463504E-01 +1.28748479E+01 
C  +1.10941985E+01 +3.24599790E+00 +1.09541984E+01 
H  +1.15357235E+01 +2.50669881E+00 +1.02500555E+01 
H  +1.19048638E+01 +3.53302419E+00 +1.16435708E+01 
C  +1.07727909E+01 +4.52007772E+00 +1.01514581E+01 
C  +6.14084922E+00 +3.42810066E+00 +1.10897031E+01 
H  +5.37769244E+00 +2.78124921E+00 +1.06034609E+01 
H  +6.83296867E+00 +3.73802976E+00 +1.02898152E+01 
C  +5.43761091E+00 +4.72142998E+00 +1.15436384E+01 
N  +1.00089043E+01 +2.65225970E+00 +1.17280977E+01 
N  +6.89356464E+00 +2.69251775E+00 +1.20994834E+01 
O  +1.15937622E+01 +4.77986849E+00 +9.20900668E+00 
O  +9.78360941E+00 +5.24310923E+00 +1.04746242E+01 
O  +4.51321643E+00 +5.13066060E+00 +1.07637876E+01 
O  +5.81912107E+00 +5.31691448E+00 +1.25951981E+01 
C  +8.18365355E+00 +2.11087558E+00 +1.61643061E+01 
H  +7.77146027E+00 +1.24529708E+00 +1.67325842E+01 
H  +8.40338078E+00 +2.88909866E+00 +1.69091041E+01 
C  +9.48386825E+00 +1.64294408E+00 +1.55168718E+01 
H  +1.00747073E+01 +1.12350097E+00 +1.63042594E+01 
H  +9.25969958E+00 +8.74373238E-01 +1.47668889E+01 
C  +1.12098619E+01 +2.11072787E+00 +1.38864886E+01 
H  +1.17785180E+01 +1.26184532E+00 +1.43297514E+01 
H  +1.19542389E+01 +2.87927584E+00 +1.36342898E+01 
C  +6.63340234E+00 +1.60997749E+00 +1.43669656E+01 
H  +5.88851033E+00 +9.88195822E-01 +1.49118209E+01 
H  +7.45016890E+00 +9.27921145E-01 +1.41004643E+01 
C  +6.08942854E+00 +3.25200835E+00 +1.60199211E+01 
H  +5.64613806E+00 +2.51369700E+00 +1.67239903E+01 
H  +5.27957014E+00 +3.54073076E+00 +1.53303051E+01 
C  +6.41328351E+00 +4.52542846E+00 +1.68227239E+01 
C  +1.10433840E+01 +3.42435817E+00 +1.58845552E+01 
H  +1.18049460E+01 +2.77597285E+00 +1.63712409E+01 
H  +1.03518495E+01 +3.73636652E+00 +1.66841532E+01 
C  +1.17497102E+01 +4.71577845E+00 +1.54299751E+01 
N  +7.17364068E+00 +2.65585375E+00 +1.52463437E+01 
N  +1.02890922E+01 +2.68998892E+00 +1.48750727E+01 
O  +5.59278525E+00 +4.78677775E+00 +1.77651577E+01 
O  +7.40387055E+00 +5.24657327E+00 +1.64996520E+01 
O  +1.26762570E+01 +5.12226822E+00 +1.62086841E+01 
O  +1.13684246E+01 +5.31260428E+00 +1.43790710E+01 
52
M2
C  +8.94519136E+00 +3.25330771E+00 +1.11322515E+01 
H  +9.02667020E+00 +2.29862609E+00 +1.05705101E+01 
H  +8.59543925E+00 +4.01561529E+00 +1.04220348E+01 
C  +7.98611730E+00 +3.14839351E+00 +1.23079601E+01 
H  +8.54203976E+00 +2.65814467E+00 +1.31209828E+01 
H  +7.76851519E+00 +4.16729889E+00 +1.26569767E+01 
C  +5.87787625E+00 +2.66227574E+00 +1.33300320E+01 
H  +5.00170428E+00 +2.00600580E+00 +1.32345950E+01 
H  +5.50497570E+00 +3.69868820E+00 +1.33313480E+01 
C  +1.09575805E+01 +2.53838440E+00 +1.23283757E+01 
H  +1.18622080E+01 +2.28502809E+00 +1.17470077E+01 
H  +1.03260417E+01 +1.63726188E+00 +1.22757615E+01 
C  +1.10893265E+01 +4.22292797E+00 +1.05940289E+01 
H  +1.12055469E+01 +3.51718894E+00 +9.74280546E+00 
H  +1.21035275E+01 +4.38626850E+00 +1.09940202E+01 
C  +1.06530324E+01 +5.58211884E+00 +1.00136343E+01 
C  +6.91647860E+00 +1.03677867E+00 +1.18768435E+01 
H  +7.36842621E+00 +5.32879340E-01 +1.27545364E+01 
H  +7.64569136E+00 +9.18467103E-01 +1.10601369E+01 
C  +5.68818908E+00 +2.16566525E-01 +1.14458237E+01 
N  +1.02601359E+01 +3.66380799E+00 +1.16564306E+01 
N  +6.70004359E+00 +2.46809543E+00 +1.21069076E+01 
O  +1.12044803E+01 +5.89258086E+00 +8.90569082E+00 
O  +9.83918344E+00 +6.31540997E+00 +1.06527406E+01 
O  +5.77688955E+00 -1.03906190E+00 +1.16529820E+01 
O  +4.70897664E+00 +7.92034497E-01 +1.08794388E+01 
C  +8.36163881E+00 +3.45408262E+00 +1.60588703E+01 
H  +8.39432561E+00 +2.49586113E+00 +1.66151586E+01 
H  +8.38257353E+00 +4.23604703E+00 +1.68291134E+01 
C  +9.61748190E+00 +3.65815121E+00 +1.51862012E+01 
H  +9.28101007E+00 +4.15418780E+00 +1.42659425E+01 
H  +1.02649857E+01 +4.39120729E+00 +1.56985165E+01 
C  +1.14233578E+01 +2.74240199E+00 +1.37883134E+01 
H  +1.22749655E+01 +2.05501330E+00 +1.39294816E+01 
H  +1.18227873E+01 +3.76243416E+00 +1.39055014E+01 
C  +6.58227853E+00 +2.39739973E+00 +1.46808694E+01 
H  +5.88356003E+00 +1.86684025E+00 +1.53587516E+01 
H  +7.41591007E+00 +1.70254604E+00 +1.45263267E+01 
C  +6.05304412E+00 +4.16749508E+00 +1.62016643E+01 
H  +5.87332294E+00 +3.52311519E+00 +1.70903112E+01 
H  +5.10298484E+00 +4.17449107E+00 +1.56404848E+01 
C  +6.24405703E+00 +5.61235782E+00 +1.67015178E+01 
C  +9.93419457E+00 +1.15265322E+00 +1.48668364E+01 
H  +9.39317829E+00 +8.87255639E-01 +1.39372336E+01 
H  +9.20014566E+00 +1.04579100E+00 +1.56794117E+01 
C  +1.09499573E+01 +1.18558086E-02 +1.51171602E+01 
N  +7.08878309E+00 +3.62188854E+00 +1.53327794E+01 
N  +1.04866396E+01 +2.49094878E+00 +1.48924596E+01 
O  +5.52058992E+00 +5.93482905E+00 +1.77015972E+01 
O  +7.04162224E+00 +6.39272445E+00 +1.60982058E+01 
O  +1.06128406E+01 -1.12347600E+00 +1.46432272E+01 
O  +1.19975776E+01 +2.32604741E-01 +1.57975089E+01 
32
M3
C  +2.87393336E+00 +3.86586312E+00 +5.03315011E+00 
N  +1.46338643E+00 +3.70560175E+00 +5.42049822E+00 
C  +6.64892353E-01 +4.65215101E+00 +4.64161547E+00 
C  +5.26242943E-01 +4.37126391E+00 +3.13431041E+00 
C  +1.29255299E+00 +3.99507280E+00 +6.84365313E+00 
O  +1.87423982E-01 +5.37873259E+00 +2.42864475E+00 
O  +6.96063309E-01 +3.19611232E+00 +2.68835085E+00 
C  -1.01469115E-01 +3.73381605E+00 +7.44254113E+00 
O  -9.06112620E-01 +2.94688876E+00 +6.85797859E+00 
O  -3.28010469E-01 +4.32269060E+00 +8.55117024E+00 
H  +1.97978844E+00 +3.35882850E+00 +7.42342312E+00 
H  +1.56965532E+00 +5.04606898E+00 +7.07687750E+00 
H  +2.91861320E+00 +3.83275298E+00 +3.93564751E+00 
H  +3.23534358E+00 +4.87900394E+00 +5.32328398E+00 
H  -3.62252494E-01 +4.65225903E+00 +5.03952214E+00 
H  +1.04810816E+00 +5.68883282E+00 +4.75950560E+00 
C  +3.86679854E+00 +2.87230079E+00 +5.62130288E+00 
N  +3.70202180E+00 +1.46092049E+00 +5.23871408E+00 
H  +3.83728181E+00 +2.92036610E+00 +6.71879281E+00 
H  +4.87991049E+00 +3.23028828E+00 +5.32682745E+00 
C  +4.65150719E+00 +6.63319099E-01 +6.01500352E+00 
C  +3.98442761E+00 +1.28582574E+00 +3.81461856E+00 
C  +4.37874793E+00 +5.29464946E-01 +7.52420793E+00 
H  +4.64801415E+00 -3.65055752E-01 +5.62030755E+00 
H  +5.68805911E+00 +1.04469332E+00 +5.89030344E+00 
C  +3.72050729E+00 -1.10100612E-01 +3.22154482E+00 
H  +3.34511001E+00 +1.97110984E+00 +3.23593376E+00 
H  +5.03420881E+00 +1.56230273E+00 +3.57532311E+00 
O  +5.39008403E+00 +1.93219334E-01 +8.22554925E+00 
O  +3.20583956E+00 +6.99935521E-01 +7.97592265E+00 
O  +2.93486307E+00 -9.12030367E-01 +3.81153089E+00 
O  +4.30575927E+00 -3.41198643E-01 +2.11194443E+00 
32
M4
C  -5.83220571E-01 -4.09787394E-01 -4.66243306E-01 
N  -1.83823037E+00 +3.51453829E-01 -4.44827649E-01 
C  -2.81674242E+00 -2.06872487E-01 -1.37217789E+00 
C  -2.38081005E+00 +5.68424671E-01 +8.96535973E-01 
H  -1.70584817E+00 +1.23299645E+00 +1.45590254E+00 
H  -3.32267366E+00 +1.12929454E+00 +7.91054339E-01 
H  -7.21969873E-01 -1.46059038E+00 -1.43841541E-01 
H  -2.49245016E-01 -4.41533369E-01 -1.51545634E+00 
H  -2.29270472E+00 -4.41081873E-01 -2.31439789E+00 
H  -3.24941082E+00 -1.16200003E+00 -1.01923451E+00 
C  +5.11384238E-01 +2.24343507E-01 +3.91711537E-01 
N  +1.81147725E+00 -4.19682153E-01 +1.69110308E-01 
H  +2.65587488E-01 +1.00733548E-01 +1.45685156E+00 
H  +5.43832213E-01 +1.31411446E+00 +1.96916826E-01 
C  +2.46814371E+00 +3.56786776E-02 -1.05123243E+00 
C  +2.70147179E+00 -3.73340733E-01 +1.32496610E+00 
H  +1.71088569E+00 +1.25521854E-01 -1.84645958E+00 
H  +2.91201189E+00 +1.04336314E+00 -9.37652984E-01 
H  +2.18899307E+00 -8.43341810E-01 +2.18043600E+00 
H  +3.57696259E+00 -1.00579190E+00 +1.11236826E+00 
C  +3.24744054E+00 +9.80266371E-01 +1.84642875E+00 
O  +2.80387964E+00 +2.07496668E+00 +1.38357250E+00 
O  +4.13251748E+00 +8.79963212E-01 +2.76111173E+00 
C  +3.55736697E+00 -8.86258532E-01 -1.63331484E+00 
O  +4.32838024E+00 -3.32503565E-01 -2.48632298E+00 
O  +3.61402386E+00 -2.10619352E+00 -1.28920992E+00 
C  -2.69149350E+00 -6.29709482E-01 +1.82738342E+00 
O  -2.95226518E+00 -3.12745387E-01 +3.03636467E+00 
O  -2.69343156E+00 -1.81381686E+00 +1.37148559E+00 
C  -3.98962537E+00 +7.09813773E-01 -1.77236550E+00 
O  -3.92017983E+00 +1.96063876E+00 -1.57262777E+00 
O  -4.96650757E+00 +1.13675995E-01 -2.33703494E+00 
57
M5
O  +3.02242716E+00 -3.29389142E+00 -2.00062942E+00 
H  +2.82788231E+00 -3.83057785E+00 -1.18882330E+00 
H  +2.84758256E+00 -2.36895034E+00 -1.69757876E+00 
O  +5.98913703E-01 -3.66229767E+00 -3.15904759E+00 
H  +1.54352198E+00 -3.57328203E+00 -2.82021772E+00 
H  +6.55387076E-01 -4.20307440E+00 -3.96687606E+00 
O  +2.08272680E+00 -4.56258134E+00 +2.98242745E-01 
O  -3.73758485E-01 -4.72333243E+00 -7.72300796E-01 
H  +1.15852487E+00 -4.74054582E+00 -6.78771084E-02 
H  -1.18947485E-01 -4.37301846E+00 -1.66739995E+00 
H  +2.34429603E+00 -5.36642727E+00 +7.81047883E-01 
H  -7.95081658E-01 -3.95414204E+00 -3.11787081E-01 
O  +2.05667826E+00 -8.78021020E-01 -9.25542033E-01 
H  +1.71717885E+00 -1.28946242E+00 -7.74180317E-02 
H  +2.23535934E+00 +6.15805642E-02 -7.03435113E-01 
O  +4.42770278E-02 -9.63734917E-01 -2.77770356E+00 
O  -1.55829793E+00 -2.50972963E+00 +6.25526088E-01 
H  +7.49202052E-01 -8.99056000E-01 -2.07018354E+00 
H  -1.92280907E+00 -2.03861039E+00 -2.00804973E-01 
H  +1.66818671E-01 -1.88981534E+00 -3.11139419E+00 
H  -2.31388712E+00 -2.96948925E+00 +1.03400625E+00 
O  +1.16131093E+00 -2.17351128E+00 +1.31880300E+00 
O  -2.35785664E+00 -1.20215240E+00 -1.53049161E+00 
H  +1.99076487E-01 -2.30329478E+00 +1.13180661E+00 
H  -1.47248993E+00 -1.09754691E+00 -1.99638733E+00 
H  +1.57296676E+00 -3.05303160E+00 +1.10253607E+00 
H  -2.54877589E+00 -2.98005514E-01 -1.18773875E+00 
O  +1.90835582E+00 +1.79227280E+00 +1.02001441E-01 
H  +1.52593325E+00 +1.33096963E+00 +9.06883261E-01 
H  +1.91563726E+00 +2.75107640E+00 +3.60927293E-01 
O  -2.71718440E-02 +1.96477936E+00 -1.78431794E+00 
O  -1.72037977E+00 +1.46388570E-01 +1.77544344E+00 
H  +7.00067604E-01 +1.82598183E+00 -1.10297120E+00 
H  -1.94281853E+00 +6.09686893E-01 +9.11501417E-01 
H  +3.54715960E-02 +1.20498497E+00 -2.39587489E+00 
H  -1.70407702E+00 -8.11567184E-01 +1.53421221E+00 
O  +9.15139129E-01 +4.82590888E-01 +2.27705495E+00 
O  -2.37903655E+00 +1.44248533E+00 -5.12619018E-01 
H  -6.93895090E-02 +3.97122632E-01 +2.08835512E+00 
H  -1.51248602E+00 +1.65478413E+00 -9.68703791E-01 
H  +1.25005086E+00 -4.29201809E-01 +2.11715505E+00 
H  -2.68311826E+00 +2.31535708E+00 -1.46921982E-01 
O  +1.44642219E+00 +4.35552783E+00 +1.05175032E+00 
H  +1.12462791E+00 +3.97362326E+00 +1.93167404E+00 
H  +2.09921794E+00 +5.04242630E+00 +1.27417273E+00 
O  -5.63515494E-01 +4.64145894E+00 -7.92418743E-01 
O  -2.10898907E+00 +2.77137093E+00 +3.04252073E+00 
H  +1.69982647E-01 +4.61205382E+00 -1.17685883E-01 
H  -2.35871913E+00 +3.23601674E+00 +2.19919050E+00 
H  -4.35138406E-01 +3.81181723E+00 -1.30449412E+00 
H  -2.07517340E+00 +1.82453533E+00 +2.78433929E+00 
O  +5.98834606E-01 +3.14312077E+00 +3.28041501E+00 
O  -2.73133783E+00 +3.93348222E+00 +6.15283228E-01 
H  -3.98096689E-01 +3.06841820E+00 +3.20795322E+00 
H  -1.93776196E+00 +4.28304442E+00 +9.67165065E-02 
H  +8.98733461E-01 +2.22988749E+00 +3.06763386E+00 
H  -3.46329140E+00 +4.55130690E+00 +4.42492213E-01 
58
M6
Ti +5.43362536E-02 -5.52041598E-02 -9.04581266E-02 
O  -9.08950968E-01 +1.19005355E+00 +1.20111859E+00 
O  -5.15667647E-01 -1.58371703E+00 +1.03074727E+00 
O  +5.79105398E-01 +1.45548064E+00 -1.33672620E+00 
O  -1.58287774E+00 -1.59791297E-01 -1.24565594E+00 
O  +1.01257054E+00 -1.31242150E+00 -1.28268090E+00 
O  +1.63953816E+00 +2.53147483E-01 +1.05607759E+00 
H  -6.12472980E-01 +2.17034021E+00 +1.23306031E+00 
H  -1.51114264E+00 -1.78728082E+00 +1.17187421E+00 
H  +1.56692462E+00 +1.69311203E+00 -1.39099443E+00 
H  -2.27427856E+00 +5.95397447E-01 -1.27976368E+00 
H  +7.01102357E-01 -2.29000284E+00 -1.35591997E+00 
H  +2.33629987E+00 -5.00374680E-01 +1.13709879E+00 
H  -1.92803052E+00 +1.10757579E+00 +1.28203478E+00 
H  +9.59403199E-02 -2.40691482E+00 +1.16975248E+00 
H  -1.20106868E-02 +2.28848060E+00 -1.40025045E+00 
H  -2.01470913E+00 -1.08244003E+00 -1.35435979E+00 
H  +2.02725580E+00 -1.20433828E+00 -1.42744568E+00 
H  +2.05528669E+00 +1.19043577E+00 +1.18162332E+00 
O  -3.47273384E+00 +7.97034682E-01 +1.33881347E+00 
O  +1.14232741E+00 -3.52436946E+00 +1.22560734E+00 
O  -1.03656773E+00 +3.49129034E+00 -1.36412213E+00 
O  -2.49931068E+00 -2.58687642E+00 -1.40234028E+00 
O  +3.54536893E+00 -8.70098301E-01 -1.47127453E+00 
O  +2.55143039E+00 +2.64870799E+00 +1.22253126E+00 
H  -3.48195259E+00 -1.99390583E-01 +1.32948858E+00 
H  +1.99636480E+00 -3.01118459E+00 +1.22266479E+00 
H  -1.91872951E+00 +3.03003980E+00 -1.33784055E+00 
H  -1.65454094E+00 -3.10915728E+00 -1.41412728E+00 
H  +3.55722555E+00 +1.27062718E-01 -1.48162176E+00 
H  +1.69380925E+00 +3.15771169E+00 +1.24331544E+00 
H  -3.89181349E+00 +1.07076859E+00 +2.17491991E+00 
H  +1.11784535E+00 -4.01464097E+00 +2.06765009E+00 
H  -1.03285591E+00 +4.04499358E+00 -2.16570902E+00 
H  -2.98044216E+00 -2.82387078E+00 -2.21610268E+00 
H  +3.99875992E+00 -1.16490449E+00 -2.28198206E+00 
H  +3.01887884E+00 +2.85948995E+00 +2.05149362E+00 
O  -2.11379020E-03 +3.62445560E+00 +1.13599385E+00 
O  -3.07644764E+00 -1.91910391E+00 +1.17271821E+00 
O  +3.17093598E+00 +1.85173606E+00 -1.34635938E+00 
O  -3.22320632E+00 +1.84296713E+00 -1.14900725E+00 
O  +6.25349787E-02 -3.71173250E+00 -1.30193366E+00 
O  +3.25490911E+00 -1.75331865E+00 +1.07309056E+00 
H  -3.71135547E-01 +3.85319219E+00 +2.41011921E-01 
H  -3.15357788E+00 -2.31303932E+00 +2.64575257E-01 
H  +3.23400333E+00 +2.27968460E+00 -4.55857426E-01 
H  -3.57302937E+00 +1.61607782E+00 -2.46879702E-01 
H  +4.37244586E-01 -3.98096089E+00 -4.25835368E-01 
H  +3.62433110E+00 -1.58032521E+00 +1.66298009E-01 
H  -3.90877785E-01 +4.25768766E+00 +1.76706564E+00 
H  -3.42964276E+00 -2.58133608E+00 +1.79504207E+00 
H  +3.54071239E+00 +2.48937751E+00 -1.98432448E+00 
H  -3.98294647E+00 +1.82232728E+00 -1.75930012E+00 
H  +4.35318423E-01 -4.32626377E+00 -1.96102750E+00 
H  +4.00585092E+00 -1.72073908E+00 +1.69409041E+00 
O  -2.36837219E-01 +2.44369677E-01 +3.87763677E+00 
H  -7.22419134E-01 +8.70564485E-01 +4.44323173E+00 
H  -4.31489637E-01 +5.52534850E-01 +2.96387410E+00 
58
M7
Zr -1.41352067E-01 -2.53591573E-01 +1.13863991E-01 
O  -1.15041625E+00 +1.34835501E+00 +1.24788717E+00 
O  -5.06254600E-01 -2.04167014E+00 +1.39268515E+00 
O  +7.53346626E-01 +1.43002345E+00 -1.24689346E+00 
O  -1.75564421E+00 -1.94543832E-01 -1.44268929E+00 
O  +1.05567847E+00 -1.27892981E+00 -1.54733897E+00 
O  +1.68782519E+00 +1.33088422E-01 +1.35906083E+00 
H  -8.12543167E-01 +2.30104995E+00 +1.23315926E+00 
H  -4.60571676E-01 -1.62012652E+00 +2.30441893E+00 
H  +1.71527889E+00 +1.69784364E+00 -1.22113151E+00 
H  -2.41898714E+00 +5.65115069E-01 -1.41549246E+00 
H  +8.31941507E-01 -2.25566905E+00 -1.51116421E+00 
H  +2.43727214E+00 -5.43347174E-01 +1.27554559E+00 
H  -2.16922383E+00 +1.30816111E+00 +1.25671651E+00 
H  +2.72178240E-01 -2.69904062E+00 +1.33811362E+00 
H  +1.77963636E-01 +2.23952013E+00 -1.34500157E+00 
H  -2.23141340E+00 -1.07789661E+00 -1.38826121E+00 
H  +2.05148050E+00 -1.15625290E+00 -1.53742990E+00 
H  +2.05892595E+00 +1.07105027E+00 +1.37323877E+00 
O  -3.73380595E+00 +1.01674774E+00 +1.19642640E+00 
O  +1.51105490E+00 -3.69052422E+00 +1.08532836E+00 
O  -1.02015679E+00 +3.47821117E+00 -1.45573301E+00 
O  -2.58999996E+00 -2.70410403E+00 -1.04881104E+00 
O  +3.69086625E+00 -7.38192330E-01 -1.43990726E+00 
O  +2.46555194E+00 +2.68081810E+00 +1.35518113E+00 
H  -3.83366830E+00 +9.18917590E-03 +1.19190298E+00 
H  +2.31224466E+00 -3.09432198E+00 +1.07708229E+00 
H  -1.90534368E+00 +3.02318647E+00 -1.44311536E+00 
H  -1.71761791E+00 -3.17675201E+00 -1.08091252E+00 
H  +3.71660430E+00 +2.54389269E-01 -1.35846866E+00 
H  +1.61078690E+00 +3.18672823E+00 +1.28131577E+00 
H  -4.23854040E+00 +1.34462861E+00 +1.96209141E+00 
H  +1.64804534E+00 -4.32911140E+00 +1.80786704E+00 
H  -1.01520344E+00 +4.05131237E+00 -2.24264564E+00 
H  -3.15142103E+00 -3.14477031E+00 -1.71193863E+00 
H  +4.26688797E+00 -9.73062094E-01 -2.18900608E+00 
H  +2.91937748E+00 +3.01715081E+00 +2.14844766E+00 
O  -5.78719739E-02 +3.74865166E+00 +1.03668306E+00 
O  -3.91632688E+00 -1.64723023E+00 +1.19670725E+00 
O  +3.39450464E+00 +1.95705090E+00 -1.07466122E+00 
O  -3.31150600E+00 +1.95160578E+00 -1.28448605E+00 
O  +3.67849933E-02 -3.75192316E+00 -1.23745434E+00 
O  +3.45773538E+00 -1.78230013E+00 +1.00036113E+00 
H  -4.02736581E-01 +3.88835348E+00 +1.10164795E-01 
H  -3.46611452E+00 -2.06842820E+00 +4.19943975E-01 
H  +3.27142562E+00 +2.35411716E+00 -1.69989913E-01 
H  -3.68493389E+00 +1.73976515E+00 -3.84451877E-01 
H  +5.71727504E-01 -3.99576150E+00 -4.39523642E-01 
H  +3.74439987E+00 -1.49201465E+00 +8.62369213E-02 
H  -4.17695477E-01 +4.47613653E+00 +1.57591421E+00 
H  -4.85414741E+00 -1.89307828E+00 +1.09889732E+00 
H  +3.73580492E+00 +2.66767556E+00 -1.64643433E+00 
H  -4.06685213E+00 +1.99731808E+00 -1.89783112E+00 
H  +2.20823384E-01 -4.43921011E+00 -1.90307543E+00 
H  +4.26086638E+00 -1.79836881E+00 +1.55153527E+00 
O  -1.90895154E-01 -3.43874207E-01 +3.49726086E+00 
H  +6.60751150E-01 -1.53699677E-01 +3.03956472E+00 
H  -7.83790926E-01 +3.02552269E-01 +3.05464631E+00 
58
M8
Hf -1.29998958E-01 +2.25516595E-01 +3.96323318E-01 
O  -1.46248635E+00 +2.00703188E+00 +6.94956895E-01 
O  -4.68523472E-01 -1.68187319E+00 +1.54067503E+00 
O  +5.85974822E-01 +1.78409715E+00 -9.79257616E-01 
O  -1.72591994E+00 -2.82912433E-01 -9.56886861E-01 
O  +8.78257166E-01 -9.95869897E-01 -1.26699373E+00 
O  +1.98855776E+00 +2.16936902E-01 +1.29335790E+00 
H  -9.87792017E-01 +2.65752365E+00 +1.28682451E+00 
H  -1.44820474E+00 -1.89298898E+00 +1.53919513E+00 
H  +1.54399046E+00 +1.87761581E+00 -1.24461276E+00 
H  -2.43762793E+00 +3.81342721E-01 -1.22709738E+00 
H  +6.16748477E-01 -1.96032762E+00 -1.34802617E+00 
H  +2.61855726E+00 -5.52221582E-01 +1.21763847E+00 
H  -2.33336030E+00 +1.72170231E+00 +1.09616522E+00 
H  +7.01518248E-02 -2.50299269E+00 +1.33574921E+00 
H  -5.46757600E-02 +2.23402464E+00 -1.62687859E+00 
H  -2.06568876E+00 -1.23060720E+00 -1.09426810E+00 
H  +1.87744747E+00 -9.44165600E-01 -1.30681523E+00 
H  +2.46337884E+00 +1.09054361E+00 +1.38787460E+00 
O  -3.87052665E+00 +9.19897258E-01 +1.15953596E+00 
O  +1.22528225E+00 -3.69229426E+00 +9.96146217E-01 
O  -1.22098632E+00 +2.92636532E+00 -2.49252923E+00 
O  -2.52345466E+00 -2.76506890E+00 -1.16430657E+00 
O  +3.58070321E+00 -7.14723976E-01 -1.39311724E+00 
O  +2.84438360E+00 +2.74881354E+00 +1.46359863E+00 
H  -3.71703364E+00 -5.65812610E-02 +1.26201211E+00 
H  +2.09201125E+00 -3.19462905E+00 +9.99222943E-01 
H  -2.05296100E+00 +2.48902218E+00 -2.18865960E+00 
H  -1.62616312E+00 -3.19468790E+00 -1.28185853E+00 
H  +3.61065234E+00 +2.78510965E-01 -1.31192473E+00 
H  +1.96706481E+00 +3.15539627E+00 +1.69545691E+00 
H  -4.53932508E+00 +1.15846766E+00 +1.82554727E+00 
H  +1.31576058E+00 -4.41784267E+00 +1.63909014E+00 
H  -1.11973479E+00 +2.64588766E+00 -3.42073310E+00 
H  -3.01713881E+00 -2.93931305E+00 -1.98608889E+00 
H  +3.97331102E+00 -9.27235766E-01 -2.25852464E+00 
H  +3.46075311E+00 +3.01008107E+00 +2.17080197E+00 
O  +2.45243168E-01 +3.67987201E+00 +1.97875433E+00 
O  -3.16963484E+00 -1.80638008E+00 +1.36296091E+00 
O  +3.26046090E+00 +2.00232673E+00 -1.14891111E+00 
O  -3.55231031E+00 +1.54802146E+00 -1.50923445E+00 
O  +4.04722609E-02 -3.55635016E+00 -1.38275627E+00 
O  +3.39742438E+00 -2.04877307E+00 +9.42755343E-01 
H  +1.44796535E-01 +4.55907571E+00 +1.56599058E+00 
H  -3.18337037E+00 -2.25458719E+00 +4.80762001E-01 
H  +3.27784166E+00 +2.40124421E+00 -2.39221044E-01 
H  -3.91590609E+00 +1.45213220E+00 -5.89591923E-01 
H  +5.08696473E-01 -3.83044901E+00 -5.43328007E-01 
H  +3.68090408E+00 -1.71959375E+00 +4.75349505E-02 
H  +9.41595921E-02 +3.84053544E+00 +2.93013012E+00 
H  -3.68348203E+00 -2.38426276E+00 +1.95625396E+00 
H  +3.70744510E+00 +2.64037898E+00 -1.73352698E+00 
H  -4.24660781E+00 +1.21933581E+00 -2.10906320E+00 
H  +3.82118357E-01 -4.12668328E+00 -2.09439184E+00 
H  +4.21511675E+00 -2.22804470E+00 +1.44107400E+00 
O  -5.23165485E-01 +6.05275423E-01 +2.84938627E+00 
H  +1.43557192E-02 -1.06757843E-01 +3.24567649E+00 
H  -7.25420040E-02 +1.43354272E+00 +3.10175239E+00 
53
M9
Ti -5.37169210E-01 -8.25968837E-01 +5.12547033E+00 
O  +9.19942407E-01 +4.74819055E-01 +5.72963328E+00 
O  +1.80426988E+00 +2.52927297E+00 +5.77527736E+00 
N  -2.66529894E-01 +7.72126151E-01 +3.36450573E+00 
C  +6.73555408E-01 +2.42660947E-01 +2.34160522E+00 
H  +1.36551840E-01 -4.86594872E-01 +1.72457564E+00 
H  +9.97405066E-01 +1.06102108E+00 +1.67746629E+00 
C  -1.56667803E+00 +1.07260540E+00 +2.71421040E+00 
H  -1.40185204E+00 +1.54860258E+00 +1.73385249E+00 
H  -2.11062605E+00 +1.79581359E+00 +3.33380405E+00 
C  +2.94887603E-01 +1.98765922E+00 +3.99183717E+00 
H  +9.26815811E-01 +2.54486433E+00 +3.28348946E+00 
H  -5.24378022E-01 +2.65279136E+00 +4.29450337E+00 
C  +1.07807361E+00 +1.67280420E+00 +5.24690036E+00 
O  +5.88356210E-01 -1.93783231E+00 +6.40789469E+00 
O  +2.57254256E+00 -2.65847068E+00 +7.14738608E+00 
N  +1.41510775E+00 -1.47950457E+00 +3.90941963E+00 
C  +1.13282127E+00 -2.69807193E+00 +3.10839371E+00 
H  +5.52756268E-01 -2.40392664E+00 +2.22580461E+00 
H  +2.08010283E+00 -3.13432811E+00 +2.75084832E+00 
C  +1.86551876E+00 -3.94585874E-01 +3.00116954E+00 
H  +2.55448361E+00 -7.96433155E-01 +2.24033991E+00 
H  +2.42859947E+00 +3.41610149E-01 +3.58703344E+00 
C  +2.45342494E+00 -1.77051117E+00 +4.92343988E+00 
H  +3.14208261E+00 -2.55344170E+00 +4.57115201E+00 
H  +3.05007472E+00 -8.67042784E-01 +5.10464629E+00 
C  +1.86092356E+00 -2.16664224E+00 +6.25785099E+00 
O  -1.60081571E+00 +7.91192988E-01 +5.74031234E+00 
O  -3.55069786E+00 +1.80544634E+00 +6.15712518E+00 
N  -2.57118965E+00 -8.46002058E-01 +3.87228331E+00 
C  -2.35443271E+00 -1.98296217E-01 +2.55236510E+00 
H  -1.81947489E+00 -9.06350416E-01 +1.90820674E+00 
H  -3.32712964E+00 +1.15248793E-02 +2.07754310E+00 
C  -3.05662246E+00 -2.23190470E+00 +3.65334427E+00 
H  -3.79272070E+00 -2.25193389E+00 +2.83286000E+00 
H  -3.57602706E+00 -2.57119956E+00 +4.55770285E+00 
C  -3.55197337E+00 -7.23383247E-02 +4.66557291E+00 
H  -4.27450439E+00 +4.40049442E-01 +4.01189575E+00 
H  -4.12002137E+00 -7.56131051E-01 +5.30978874E+00 
C  -2.88647354E+00 +9.28646303E-01 +5.58407907E+00 
O  -1.92171448E+00 -1.62599613E+00 +6.39948257E+00 
O  -2.79915953E+00 -3.36687310E+00 +7.49680306E+00 
N  -8.86125142E-01 -3.08676206E+00 +4.42380792E+00 
C  -1.89336516E+00 -3.12866527E+00 +3.33167298E+00 
H  -1.40595700E+00 -2.81207514E+00 +2.40232806E+00 
H  -2.23844638E+00 -4.16537621E+00 +3.18551019E+00 
C  +3.75454163E-01 -3.69900101E+00 +3.93639095E+00 
H  +1.57201455E-01 -4.60237129E+00 +3.34374150E+00 
H  +9.67174347E-01 -4.01880805E+00 +4.80280841E+00 
C  -1.38978807E+00 -3.81475158E+00 +5.60859379E+00 
H  -2.04842201E+00 -4.64588382E+00 +5.31365623E+00 
H  -5.41581448E-01 -4.24549144E+00 +6.15687488E+00 
C  -2.10545033E+00 -2.90134480E+00 +6.57883983E+00 
53
M10
Ti -5.54699878E-01 -8.02672409E-01 +5.13990691E+00 
N  -2.54005832E+00 -7.98227436E-01 +3.79023328E+00 
C  -3.06951939E+00 -2.17719904E+00 +3.59715856E+00 
H  -3.79274389E+00 -2.17896415E+00 +2.76550146E+00 
H  -3.62133867E+00 -2.46897327E+00 +4.49952020E+00 
C  -1.94800379E+00 -3.13862582E+00 +3.32979412E+00 
H  -2.33523113E+00 -4.16660021E+00 +3.23292397E+00 
H  -1.43601802E+00 -2.88938874E+00 +2.39177134E+00 
N  -9.57876396E-01 -3.06368992E+00 +4.42545538E+00 
C  +3.05005298E-01 -3.73123049E+00 +4.00629381E+00 
H  +6.76897416E-02 -4.64517444E+00 +3.43811806E+00 
H  +8.45609805E-01 -4.04568476E+00 +4.90791069E+00 
C  -2.32534156E+00 -1.66993771E-01 +2.46953340E+00 
H  -3.29279009E+00 +9.87079898E-02 +2.01165736E+00 
H  -1.84420418E+00 -9.05510385E-01 +1.81546888E+00 
C  -3.51921963E+00 -5.95981923E-02 +4.60875787E+00 
H  -4.54869423E+00 -2.54211635E-01 +4.26903656E+00 
H  -3.34244750E+00 +1.02124317E+00 +4.54950026E+00 
C  -3.34392009E+00 -4.81633570E-01 +6.05363039E+00 
O  -2.21342335E+00 -1.08321216E+00 +6.31684885E+00 
O  -4.21486937E+00 -2.66319551E-01 +6.90747703E+00 
C  -1.42568221E+00 -3.73765586E+00 +5.64996534E+00 
H  -1.34184816E+00 -4.83216824E+00 +5.55959049E+00 
H  -2.47515982E+00 -3.49415638E+00 +5.85478544E+00 
C  -5.93435803E-01 -3.23024381E+00 +6.80996359E+00 
O  +6.04674400E-02 -2.12301441E+00 +6.57022255E+00 
O  -5.44234112E-01 -3.82673542E+00 +7.89373900E+00 
N  +1.39421238E+00 -1.55555878E+00 +3.95395602E+00 
C  +1.90909930E+00 -4.98614584E-01 +3.04000549E+00 
H  +2.61728323E+00 -9.44969711E-01 +2.32329525E+00 
H  +2.47329449E+00 +2.28353366E-01 +3.63734245E+00 
C  +7.78000008E-01 +1.78556430E-01 +2.32161895E+00 
H  +1.16080976E+00 +9.88752140E-01 +1.67866338E+00 
H  +2.46113796E-01 -5.30903646E-01 +1.67557656E+00 
N  -1.86260107E-01 +7.15551991E-01 +3.30532838E+00 
C  -1.46531726E+00 +1.05423337E+00 +2.62301795E+00 
C  +3.04137586E-01 +1.94227996E+00 +3.95769945E+00 
H  +2.10779863E-01 +2.81366045E+00 +3.29038206E+00 
H  +1.36006570E+00 +1.84123944E+00 +4.23680209E+00 
C  -4.97540003E-01 +2.15085193E+00 +5.22647030E+00 
O  -1.14205352E+00 +1.09440319E+00 +5.64779624E+00 
O  +1.14360254E+00 +6.05283493E-02 +5.91904904E+00 
C  +2.26891139E+00 -5.98995847E-01 +5.99627653E+00 
C  +2.40079418E+00 -1.74519625E+00 +5.01428226E+00 
C  +1.14936740E+00 -2.79680877E+00 +3.18934532E+00 
H  +2.10581336E+00 -3.27625443E+00 +2.92168069E+00 
H  +6.43161966E-01 -2.52630840E+00 +2.25422201E+00 
H  +3.41837303E+00 -1.78316490E+00 +4.59454407E+00 
H  +2.22366057E+00 -2.68061451E+00 +5.55882647E+00 
O  +3.16785687E+00 -3.20954708E-01 +6.80209366E+00 
O  -5.31216369E-01 +3.24485781E+00 +5.80619644E+00 
H  -1.25059857E+00 +1.50694197E+00 +1.64151591E+00 
H  -1.98346427E+00 +1.81576709E+00 +3.21914836E+00 
53
M11
Ti -1.58966200E-04 -3.77129200E-04 -3.37027965E-01 
O  +1.24988459E+00 +1.46592193E+00 -1.10981769E+00 
O  +1.95622293E+00 +3.59004007E+00 -1.17022448E+00 
O  +3.06246612E+00 -1.43070620E+00 -2.68340322E+00 
O  +1.12722975E+00 -1.09535335E+00 -1.60898615E+00 
O  -1.25050985E+00 -1.46694911E+00 -1.10807638E+00 
O  -1.95759521E+00 -3.59086053E+00 -1.16649156E+00 
N  -2.19566228E+00 +3.18447095E-01 +6.33018639E-01 
N  +2.24047877E-01 +1.64997431E+00 +1.35621120E+00 
N  +2.19565035E+00 -3.18502006E-01 +6.31699501E-01 
N  -2.23724398E-01 -1.64952355E+00 +1.35781573E+00 
C  -2.22672207E+00 +1.63068248E+00 +1.33481527E+00 
C  -1.00276628E+00 +1.85625596E+00 +2.17769754E+00 
C  +1.36602787E+00 +1.35783773E+00 +2.26510074E+00 
C  +2.55953738E+00 +8.21309210E-01 +1.51260200E+00 
C  +2.22703806E+00 -1.63029540E+00 +1.33435320E+00 
C  +1.00375414E+00 -1.85528143E+00 +2.17842407E+00 
C  -1.36515975E+00 -1.35682766E+00 +2.26716742E+00 
C  -2.55905831E+00 -8.20765745E-01 +1.51489232E+00 
C  +4.90567667E-01 +2.90732783E+00 +6.06416975E-01 
C  +1.31265171E+00 +2.66970110E+00 -6.36261834E-01 
C  +3.13231914E+00 -4.18277327E-01 -5.04733438E-01 
C  +2.43255043E+00 -1.03394703E+00 -1.69530137E+00 
C  -4.90807104E-01 -2.90730917E+00 +6.08919189E-01 
C  -1.31346918E+00 -2.67035454E+00 -6.33514542E-01 
C  -3.13285327E+00 +4.17471961E-01 -5.03005649E-01 
H  -3.13701570E+00 +1.70335114E+00 +1.95240319E+00 
H  -2.29681174E+00 +2.40821007E+00 +5.62144930E-01 
H  -1.01148452E+00 +2.88087691E+00 +2.58307196E+00 
H  -9.69653690E-01 +1.18054973E+00 +3.03638762E+00 
H  +1.01533040E+00 +6.48344818E-01 +3.01860749E+00 
H  +1.65376316E+00 +2.27882811E+00 +2.79951817E+00 
H  +2.99761278E+00 +1.60808679E+00 +8.87062918E-01 
H  +3.33738755E+00 +5.15312046E-01 +2.23077948E+00 
H  +3.13784057E+00 -1.70270081E+00 +1.95122005E+00 
H  +2.29636505E+00 -2.40829173E+00 +5.62080577E-01 
H  +1.01283709E+00 -2.87967372E+00 +2.58438212E+00 
H  +9.71349433E-01 -1.17908465E+00 +3.03677615E+00 
H  -9.66752286E-01 -3.64910276E+00 +1.26714676E+00 
H  +4.64013727E-01 -3.32930118E+00 +2.62906721E-01 
H  -1.01405120E+00 -6.46930841E-01 +3.02011028E+00 
H  -1.65266627E+00 -2.27750982E+00 +2.80224631E+00 
H  -3.46833918E+00 -5.80784081E-01 -8.09025996E-01 
H  -4.02645375E+00 +1.00404666E+00 -2.38883097E-01 
H  -2.99745799E+00 -1.60796963E+00 +8.90109063E-01 
H  -3.33654951E+00 -5.14307947E-01 +2.23326406E+00 
H  +9.66793614E-01 +3.64954308E+00 +1.26397618E+00 
H  -4.64488893E-01 +3.32902221E+00 +2.60705602E-01 
H  +4.02586777E+00 -1.00497501E+00 -2.40719273E-01 
H  +3.46797081E+00 +5.79760435E-01 -8.11277158E-01 
C  -2.43365525E+00 +1.03288469E+00 -1.69404088E+00 
O  -1.12827383E+00 +1.09444688E+00 -1.60823092E+00 
O  -3.06393948E+00 +1.42932910E+00 -2.68201180E+00 
53
M12
Zr -5.24827029E-01 -7.95083023E-01 +5.25356741E+00 
O  +9.69530508E-01 +6.91822123E-01 +5.80727850E+00 
O  +1.93292923E+00 +2.70696492E+00 +5.60185397E+00 
N  -2.39237049E-01 +8.17968943E-01 +3.37404277E+00 
C  +7.00315052E-01 +2.54076040E-01 +2.36682970E+00 
H  +1.53036577E-01 -4.73336915E-01 +1.75666737E+00 
H  +1.04067271E+00 +1.05508515E+00 +1.68965853E+00 
C  -1.54627094E+00 +1.08792046E+00 +2.71695228E+00 
H  -1.38784845E+00 +1.54504676E+00 +1.72616810E+00 
H  -2.09329068E+00 +1.82091520E+00 +3.32189480E+00 
C  +3.18762043E-01 +2.06172626E+00 +3.95367008E+00 
H  +9.00046238E-01 +2.62147572E+00 +3.20496561E+00 
H  -5.10766834E-01 +2.70642972E+00 +4.27653179E+00 
C  +1.15836713E+00 +1.82418103E+00 +5.19706055E+00 
O  +7.65611387E-01 -2.10348266E+00 +6.47178644E+00 
O  +2.78547801E+00 -2.92467591E+00 +7.00352883E+00 
N  +1.45883993E+00 -1.47784682E+00 +3.94846574E+00 
C  +1.11918357E+00 -2.68970499E+00 +3.14812521E+00 
H  +5.28112448E-01 -2.36785541E+00 +2.28264652E+00 
H  +2.04604080E+00 -3.14286730E+00 +2.75872364E+00 
C  +1.89197482E+00 -3.95249464E-01 +3.02418571E+00 
H  +2.56933684E+00 -7.99971044E-01 +2.25378300E+00 
H  +2.46558760E+00 +3.39940949E-01 +3.60189626E+00 
C  +2.54216143E+00 -1.78953269E+00 +4.90713039E+00 
H  +3.27209701E+00 -2.48653399E+00 +4.46684971E+00 
H  +3.07646582E+00 -8.60717709E-01 +5.15281034E+00 
C  +2.01942725E+00 -2.33351284E+00 +6.22306526E+00 
O  -1.76201692E+00 +9.08446313E-01 +5.78232997E+00 
O  -3.75092276E+00 +1.92534878E+00 +5.98141802E+00 
N  -2.60708231E+00 -8.25137569E-01 +3.88573907E+00 
C  -2.34044403E+00 -1.86624508E-01 +2.56810003E+00 
H  -1.79534260E+00 -9.09414337E-01 +1.94869101E+00 
H  -3.29569019E+00 +2.75575103E-02 +2.06035568E+00 
C  -3.08076108E+00 -2.21754813E+00 +3.66905007E+00 
H  -3.80285013E+00 -2.24879059E+00 +2.83603541E+00 
H  -3.61655024E+00 -2.54410583E+00 +4.56820152E+00 
C  -3.62664887E+00 -5.01155422E-02 +4.63165603E+00 
H  -4.36819755E+00 +3.90959475E-01 +3.94788371E+00 
H  -4.16436905E+00 -7.29169757E-01 +5.30797462E+00 
C  -3.02970039E+00 +1.02600531E+00 +5.51923904E+00 
O  -2.03162541E+00 -1.75054383E+00 +6.49377687E+00 
O  -2.92004224E+00 -3.56604302E+00 +7.46669717E+00 
N  -9.13901717E-01 -3.12696393E+00 +4.46906239E+00 
C  -1.92078281E+00 -3.13386905E+00 +3.37262912E+00 
H  -1.41913563E+00 -2.82516157E+00 +2.44802012E+00 
H  -2.28912086E+00 -4.16143481E+00 +3.21621405E+00 
C  +3.53290722E-01 -3.71161150E+00 +3.95402339E+00 
H  +1.38861202E-01 -4.59026512E+00 +3.32300348E+00 
H  +9.44093251E-01 -4.06862797E+00 +4.80554314E+00 
C  -1.41662799E+00 -3.89478736E+00 +5.62874126E+00 
H  -2.02694288E+00 -4.75191736E+00 +5.30461005E+00 
H  -5.60419802E-01 -4.29064065E+00 +6.19198171E+00 
C  -2.20000510E+00 -3.03612748E+00 +6.60498452E+00 
53
M13
Zr -5.58486527E-01 -7.32389108E-01 +5.24693572E+00 
N  -2.59677882E+00 -8.15112762E-01 +3.78752052E+00 
C  -3.08102616E+00 -2.20579834E+00 +3.57149920E+00 
H  -3.77514158E+00 -2.22878661E+00 +2.71526364E+00 
H  -3.65619255E+00 -2.51028560E+00 +4.45510467E+00 
C  -1.93611305E+00 -3.15659855E+00 +3.34365046E+00 
H  -2.31689284E+00 -4.18524636E+00 +3.22659319E+00 
H  -1.40214710E+00 -2.89855177E+00 +2.42033761E+00 
N  -9.65883160E-01 -3.09081777E+00 +4.46149059E+00 
C  +3.13227304E-01 -3.72952910E+00 +4.04396228E+00 
H  +9.97145266E-02 -4.64941568E+00 +3.47491039E+00 
H  +8.58352948E-01 -4.03171701E+00 +4.94711951E+00 
C  -2.34279045E+00 -1.48335617E-01 +2.48886796E+00 
H  -3.29595383E+00 +1.29527465E-01 +2.00761680E+00 
H  -1.84826220E+00 -8.73309607E-01 +1.82958351E+00 
C  -3.61668132E+00 -9.91900104E-02 +4.58174614E+00 
H  -4.62008180E+00 -2.15694889E-01 +4.14206526E+00 
H  -3.38161134E+00 +9.73867793E-01 +4.61828288E+00 
C  -3.59064176E+00 -6.17050992E-01 +6.01482789E+00 
O  -2.45443778E+00 -1.13386390E+00 +6.39011735E+00 
O  -4.58592846E+00 -5.13649987E-01 +6.75027208E+00 
C  -1.44418632E+00 -3.79855852E+00 +5.66415988E+00 
H  -1.39100561E+00 -4.89144763E+00 +5.53394747E+00 
H  -2.48731679E+00 -3.53159813E+00 +5.87690378E+00 
C  -6.09236637E-01 -3.36437834E+00 +6.85820492E+00 
O  +5.88558752E-02 -2.25450083E+00 +6.69347374E+00 
O  -5.92013745E-01 -4.03062001E+00 +7.90378156E+00 
N  +1.42128104E+00 -1.53813724E+00 +3.97737089E+00 
C  +1.90144567E+00 -4.87749628E-01 +3.03381109E+00 
H  +2.58753566E+00 -9.39035767E-01 +2.29861680E+00 
H  +2.48339038E+00 +2.45368904E-01 +3.60619065E+00 
C  +7.48443021E-01 +1.81613614E-01 +2.33452794E+00 
H  +1.11941879E+00 +9.61577578E-01 +1.64897730E+00 
H  +1.90389215E-01 -5.45068387E-01 +1.73153264E+00 
N  -1.84964776E-01 +7.70262527E-01 +3.32534148E+00 
C  -1.48965066E+00 +1.08332210E+00 +2.67173985E+00 
C  +3.54158877E-01 +2.02568157E+00 +3.89092203E+00 
H  +2.71101237E-01 +2.84975478E+00 +3.16439230E+00 
H  +1.41807527E+00 +1.90202954E+00 +4.13401761E+00 
C  -3.62075754E-01 +2.38223940E+00 +5.18466319E+00 
O  -1.00304895E+00 +1.41011396E+00 +5.76194183E+00 
O  +1.32135152E+00 +6.50677283E-02 +6.03262973E+00 
C  +2.44344206E+00 -5.98125181E-01 +5.99009103E+00 
C  +2.47497688E+00 -1.74274691E+00 +4.99292050E+00 
C  +1.14901830E+00 -2.78604015E+00 +3.22239744E+00 
H  +2.09727313E+00 -3.27026352E+00 +2.93535040E+00 
H  +6.28874340E-01 -2.51262725E+00 +2.29591561E+00 
H  +3.46786236E+00 -1.82585292E+00 +4.52369128E+00 
H  +2.28599026E+00 -2.66887173E+00 +5.55293376E+00 
O  +3.42198354E+00 -3.50087982E-01 +6.71081864E+00 
O  -2.95193549E-01 +3.53892261E+00 +5.63634437E+00 
H  -1.30425252E+00 +1.56314154E+00 +1.69646586E+00 
H  -2.01126615E+00 +1.81826272E+00 +3.29805674E+00 
53
M14
Zr +6.82584000E-05 +9.23382000E-05 -4.90137293E-01 
O  +1.30908164E+00 +1.60853813E+00 -1.18563649E+00 
O  +2.05667002E+00 +3.72040569E+00 -1.05854349E+00 
O  +3.40021170E+00 -1.59843450E+00 -2.55591882E+00 
O  +1.34682608E+00 -1.20781864E+00 -1.73573045E+00 
O  -1.30879174E+00 -1.60826945E+00 -1.18588183E+00 
O  -2.05620708E+00 -3.72022238E+00 -1.05926759E+00 
N  -2.22547167E+00 +3.17864729E-01 +6.13408221E-01 
N  +2.56097362E-01 +1.68036666E+00 +1.35232174E+00 
N  +2.22551264E+00 -3.17805803E-01 +6.13660681E-01 
N  -2.56139307E-01 -1.68037204E+00 +1.35215905E+00 
C  -2.21654689E+00 +1.63736396E+00 +1.30749957E+00 
C  -9.88596440E-01 +1.86649343E+00 +2.15289019E+00 
C  +1.38603176E+00 +1.36119363E+00 +2.26351342E+00 
C  +2.58044418E+00 +8.11193919E-01 +1.51598514E+00 
C  +2.21650423E+00 -1.63735955E+00 +1.30764549E+00 
C  +9.88451837E-01 -1.86654700E+00 +2.15287106E+00 
C  -1.38618748E+00 -1.36126654E+00 +2.26323056E+00 
C  -2.58050598E+00 -8.11215959E-01 +1.51559349E+00 
C  +5.31448450E-01 +2.94807687E+00 +6.21923492E-01 
C  +1.38698102E+00 +2.77123608E+00 -6.15943631E-01 
C  +3.22087405E+00 -4.15483409E-01 -4.77451084E-01 
C  +2.64636941E+00 -1.14068954E+00 -1.68118198E+00 
C  -5.31383758E-01 -2.94802610E+00 +6.21619977E-01 
C  -1.38668630E+00 -2.77106510E+00 -6.16390208E-01 
C  -3.22072655E+00 +4.15633571E-01 -4.77795309E-01 
H  -3.12128906E+00 +1.73506457E+00 +1.93085166E+00 
H  -2.27602019E+00 +2.40943712E+00 +5.28090412E-01 
H  -1.01964981E+00 +2.88769523E+00 +2.56702756E+00 
H  -9.56474579E-01 +1.18600077E+00 +3.00798496E+00 
H  +1.01847480E+00 +6.48975449E-01 +3.00692997E+00 
H  +1.69030050E+00 +2.26931734E+00 +2.81155417E+00 
H  +3.03261161E+00 +1.59973714E+00 +9.01754655E-01 
H  +3.34815224E+00 +4.94051935E-01 +2.24088838E+00 
H  +3.12117046E+00 -1.73510837E+00 +1.93110081E+00 
H  +2.27607189E+00 -2.40937382E+00 +5.28186190E-01 
H  +1.01945575E+00 -2.88777251E+00 +2.56695333E+00 
H  +9.56225173E-01 -1.18610520E+00 +3.00800088E+00 
H  -9.74552416E-01 -3.69033279E+00 +1.30265268E+00 
H  +4.23389447E-01 -3.35744234E+00 +2.57968427E-01 
H  -1.01872846E+00 -6.49096112E-01 +3.00674159E+00 
H  -1.69052343E+00 -2.26942830E+00 +2.81117131E+00 
H  -3.48816159E+00 -5.93171833E-01 -8.19059011E-01 
H  -4.14288512E+00 +9.11270468E-01 -1.35759814E-01 
H  -3.03258019E+00 -1.59971123E+00 +9.01233008E-01 
H  -3.34831532E+00 -4.94141327E-01 +2.24041827E+00 
H  +9.74463678E-01 +3.69034738E+00 +1.30309533E+00 
H  -4.23268423E-01 +3.35748992E+00 +2.58117238E-01 
H  +4.14299319E+00 -9.11166982E-01 -1.35374792E-01 
H  +3.48835689E+00 +5.93350970E-01 -8.18590530E-01 
C  -2.64611107E+00 +1.14096086E+00 -1.68139730E+00 
O  -1.34656339E+00 +1.20805950E+00 -1.73583241E+00 
O  -3.39987200E+00 +1.59880917E+00 -2.55615084E+00 
53
M15
Hf -5.31722114E-01 -8.01553739E-01 +5.22050876E+00 
O  +9.73251968E-01 +6.22447197E-01 +5.78133712E+00 
O  +1.92299193E+00 +2.65062808E+00 +5.64605165E+00 
N  -2.47247093E-01 +8.11916992E-01 +3.38156860E+00 
C  +6.93379910E-01 +2.62965159E-01 +2.36409667E+00 
H  +1.46721872E-01 -4.59309980E-01 +1.74715025E+00 
H  +1.03059023E+00 +1.07296637E+00 +1.69662109E+00 
C  -1.55083013E+00 +1.08778611E+00 +2.71816468E+00 
H  -1.38711707E+00 +1.54846107E+00 +1.73032811E+00 
H  -2.10149622E+00 +1.81817069E+00 +3.32281884E+00 
C  +3.11412992E-01 +2.04804970E+00 +3.97739842E+00 
H  +8.93371038E-01 +2.61843140E+00 +3.23756485E+00 
H  -5.16597209E-01 +2.68837462E+00 +4.31225574E+00 
C  +1.15276633E+00 +1.77913643E+00 +5.21249561E+00 
O  +7.43632033E-01 -2.05687433E+00 +6.45422733E+00 
O  +2.75338144E+00 -2.88006557E+00 +7.01993386E+00 
N  +1.44583258E+00 -1.47481070E+00 +3.93689882E+00 
C  +1.11986644E+00 -2.69264430E+00 +3.14017622E+00 
H  +5.29491299E-01 -2.37967542E+00 +2.27071740E+00 
H  +2.05038390E+00 -3.14378509E+00 +2.75816018E+00 
C  +1.88474595E+00 -3.93847107E-01 +3.01277405E+00 
H  +2.55673540E+00 -8.00641940E-01 +2.23934611E+00 
H  +2.46483201E+00 +3.36621482E-01 +3.58984133E+00 
C  +2.52905944E+00 -1.78237888E+00 +4.90051130E+00 
H  +3.25185738E+00 -2.49298784E+00 +4.47131008E+00 
H  +3.07262726E+00 -8.55928311E-01 +5.13301332E+00 
C  +1.99770121E+00 -2.29958395E+00 +6.22231981E+00 
O  -1.74241762E+00 +8.84739983E-01 +5.77285463E+00 
O  -3.72486333E+00 +1.91334269E+00 +5.98533266E+00 
N  -2.59799477E+00 -8.33939786E-01 +3.87962521E+00 
C  -2.34096568E+00 -1.89140036E-01 +2.56216367E+00 
H  -1.79417477E+00 -9.06902158E-01 +1.93822490E+00 
H  -3.29868018E+00 +2.26812232E-02 +2.05880828E+00 
C  -3.07620950E+00 -2.22497739E+00 +3.65968500E+00 
H  -3.79561220E+00 -2.25476047E+00 +2.82479545E+00 
H  -3.61438370E+00 -2.55166205E+00 +4.55770528E+00 
C  -3.61657065E+00 -5.96681591E-02 +4.63060230E+00 
H  -4.35810749E+00 +3.84826683E-01 +3.94932168E+00 
H  -4.15411150E+00 -7.40123980E-01 +5.30557136E+00 
C  -3.01123459E+00 +1.01104228E+00 +5.51836595E+00 
O  -1.99327139E+00 -1.72034797E+00 +6.49923703E+00 
O  -2.91254746E+00 -3.52142014E+00 +7.47147759E+00 
N  -9.09062460E-01 -3.11514329E+00 +4.46796752E+00 
C  -1.91417307E+00 -3.13909861E+00 +3.36853302E+00 
H  -1.41248955E+00 -2.83257912E+00 +2.44318526E+00 
H  -2.27540292E+00 -4.16979111E+00 +3.21924053E+00 
C  +3.57127665E-01 -3.70831290E+00 +3.95698723E+00 
H  +1.41132521E-01 -4.59451089E+00 +3.33792807E+00 
H  +9.49854456E-01 -4.05398524E+00 +4.81200873E+00 
C  -1.41344125E+00 -3.87429475E+00 +5.63487368E+00 
H  -2.03160977E+00 -4.72781814E+00 +5.31735883E+00 
H  -5.57746049E-01 -4.27426696E+00 +6.19609813E+00 
C  -2.18386753E+00 -3.00315783E+00 +6.61055781E+00 
53
M16
Hf -5.41850534E-01 -7.54025354E-01 +5.22591712E+00 
N  -2.57977147E+00 -7.99722891E-01 +3.79738840E+00 
C  -3.07270625E+00 -2.19074394E+00 +3.58385708E+00 
H  -3.77791417E+00 -2.20752505E+00 +2.73703606E+00 
H  -3.63766005E+00 -2.49504046E+00 +4.47401321E+00 
C  -1.93371963E+00 -3.14360998E+00 +3.34029438E+00 
H  -2.31707735E+00 -4.17060947E+00 +3.22043483E+00 
H  -1.40385622E+00 -2.88117999E+00 +2.41579311E+00 
N  -9.59863991E-01 -3.08203539E+00 +4.45599835E+00 
C  +3.14385978E-01 -3.73149543E+00 +4.03648124E+00 
H  +9.33526450E-02 -4.64797610E+00 +3.46547306E+00 
H  +8.56969425E-01 -4.03948569E+00 +4.93929506E+00 
C  -2.34568875E+00 -1.45006747E-01 +2.48783813E+00 
H  -3.30492304E+00 +1.32925924E-01 +2.02002527E+00 
H  -1.86336880E+00 -8.77411212E-01 +1.82753550E+00 
C  -3.60277217E+00 -8.94215928E-02 +4.59485633E+00 
H  -4.61178254E+00 -2.43935807E-01 +4.18180057E+00 
H  -3.39641477E+00 +9.90123831E-01 +4.59711152E+00 
C  -3.52892962E+00 -5.70041259E-01 +6.03886333E+00 
O  -2.38406681E+00 -1.08918845E+00 +6.38556474E+00 
O  -4.49555216E+00 -4.42806051E-01 +6.80596565E+00 
C  -1.44436652E+00 -3.79170836E+00 +5.65642548E+00 
H  -1.38840211E+00 -4.88410364E+00 +5.52610961E+00 
H  -2.48960712E+00 -3.52798848E+00 +5.86329371E+00 
C  -6.15903789E-01 -3.35145902E+00 +6.85122555E+00 
O  +4.48345594E-02 -2.23860145E+00 +6.68035253E+00 
O  -5.95787493E-01 -4.01406607E+00 +7.89844417E+00 
N  +1.41913753E+00 -1.54080168E+00 +3.97351214E+00 
C  +1.90708391E+00 -4.91063531E-01 +3.03147323E+00 
H  +2.59898306E+00 -9.42739605E-01 +2.30251397E+00 
H  +2.48395774E+00 +2.42801712E-01 +3.60823617E+00 
C  +7.59106244E-01 +1.79752256E-01 +2.32446742E+00 
H  +1.13515016E+00 +9.65108804E-01 +1.64818153E+00 
H  +2.07484154E-01 -5.44160081E-01 +1.71192321E+00 
N  -1.83815807E-01 +7.55667354E-01 +3.31318891E+00 
C  -1.48193890E+00 +1.07958994E+00 +2.65168755E+00 
C  +3.41714144E-01 +2.00543119E+00 +3.90171738E+00 
H  +2.69548570E-01 +2.84202394E+00 +3.18884413E+00 
H  +1.39937931E+00 +1.88377897E+00 +4.17188341E+00 
C  -4.19780279E-01 +2.31902813E+00 +5.17795325E+00 
O  -1.06146968E+00 +1.31084309E+00 +5.69830837E+00 
O  +1.28682086E+00 +5.73762000E-02 +6.02696896E+00 
C  +2.41820600E+00 -5.94305421E-01 +5.99392910E+00 
C  +2.46717168E+00 -1.74002857E+00 +4.99820249E+00 
C  +1.15669263E+00 -2.79083149E+00 +3.21780930E+00 
H  +2.10742233E+00 -3.27468743E+00 +2.93969727E+00 
H  +6.43295086E-01 -2.51932170E+00 +2.28705210E+00 
H  +3.46428785E+00 -1.81625749E+00 +4.53749279E+00 
H  +2.27970362E+00 -2.66743021E+00 +5.55659488E+00 
O  +3.38802934E+00 -3.34191650E-01 +6.72002013E+00 
O  -3.98304839E-01 +3.45752113E+00 +5.66991389E+00 
H  -1.28964727E+00 +1.54645414E+00 +1.67200373E+00 
H  -1.99827469E+00 +1.82628011E+00 +3.26863061E+00 
53
M17
Hf +5.44597000E-05 +1.19211900E-04 -4.74764323E-01 
O  +1.27593098E+00 +1.58509688E+00 -1.18849593E+00 
O  +2.03897150E+00 +3.69265491E+00 -1.08555616E+00 
O  +3.36775701E+00 -1.60416563E+00 -2.55455641E+00 
O  +1.32358891E+00 -1.17653613E+00 -1.73002990E+00 
O  -1.27567950E+00 -1.58486655E+00 -1.18872665E+00 
O  -2.03852928E+00 -3.69251294E+00 -1.08619600E+00 
N  -2.21713129E+00 +3.14204468E-01 +6.15028207E-01 
N  +2.54470183E-01 +1.67497255E+00 +1.35586164E+00 
N  +2.21718083E+00 -3.14132907E-01 +6.15293341E-01 
N  -2.54501520E-01 -1.67496423E+00 +1.35570035E+00 
C  -2.21592808E+00 +1.63413100E+00 +1.31023258E+00 
C  -9.89204772E-01 +1.86637057E+00 +2.15677553E+00 
C  +1.38501324E+00 +1.36106122E+00 +2.26825083E+00 
C  +2.57805405E+00 +8.13043414E-01 +1.51777564E+00 
C  +2.21589049E+00 -1.63411420E+00 +1.31038252E+00 
C  +9.89066540E-01 -1.86641201E+00 +2.15676044E+00 
C  -1.38517274E+00 -1.36113645E+00 +2.26795470E+00 
C  -2.57811238E+00 -8.13061110E-01 +1.51736106E+00 
C  +5.31526583E-01 +2.94050987E+00 +6.20239555E-01 
C  +1.36921279E+00 +2.75162299E+00 -6.27798454E-01 
C  +3.21017623E+00 -4.12421061E-01 -4.78772502E-01 
C  +2.62441256E+00 -1.13120576E+00 -1.67970253E+00 
C  -5.31420695E-01 -2.94044761E+00 +6.19935347E-01 
C  -1.36892974E+00 -2.75147887E+00 -6.28209112E-01 
C  -3.21001534E+00 +4.12588407E-01 -4.79137537E-01 
H  -3.12201057E+00 +1.72895687E+00 +1.93158562E+00 
H  -2.27606651E+00 +2.40644331E+00 +5.30883670E-01 
H  -1.01919945E+00 +2.88892327E+00 +2.56701787E+00 
H  -9.57672271E-01 +1.18855871E+00 +3.01410984E+00 
H  +1.01981484E+00 +6.48567099E-01 +3.01267612E+00 
H  +1.68711899E+00 +2.27078061E+00 +2.81436551E+00 
H  +3.02701581E+00 +1.60271122E+00 +9.02384133E-01 
H  +3.34872486E+00 +4.95220894E-01 +2.23885234E+00 
H  +3.12189914E+00 -1.72899861E+00 +1.93183526E+00 
H  +2.27612069E+00 -2.40636208E+00 +5.30977757E-01 
H  +1.01901274E+00 -2.88899130E+00 +2.56694075E+00 
H  +9.57428686E-01 -1.18865752E+00 +3.01413437E+00 
H  -9.90334713E-01 -3.67979984E+00 +1.29331469E+00 
H  +4.23962142E-01 -3.35788329E+00 +2.67378351E-01 
H  -1.02008601E+00 -6.48698906E-01 +3.01248977E+00 
H  -1.68735384E+00 -2.27090133E+00 +2.81395248E+00 
H  -3.48079717E+00 -5.95723071E-01 -8.19380809E-01 
H  -4.13088751E+00 +9.13417393E-01 -1.42078320E-01 
H  -3.02697546E+00 -1.60267485E+00 +9.01828888E-01 
H  -3.34889115E+00 -4.95311097E-01 +2.23835317E+00 
H  +9.90345673E-01 +3.67980231E+00 +1.29374754E+00 
H  -4.23798795E-01 +3.35798228E+00 +2.67565797E-01 
H  +4.13100505E+00 -9.13304461E-01 -1.41673352E-01 
H  +3.48101682E+00 +5.95919147E-01 -8.18884096E-01 
C  -2.62414539E+00 +1.13150564E+00 -1.67993619E+00 
O  -1.32331615E+00 +1.17684758E+00 -1.73013768E+00 
O  -3.36741147E+00 +1.60454999E+00 -2.55480969E+00 
33
M18
Ti +4.41654054E-02 +5.41033463E+00 +4.36255609E+00 
O  +3.23240213E+00 +7.05398239E+00 +6.26932784E+00 
O  +1.53162051E+00 +5.76722646E+00 +5.57076831E+00 
O  -9.71297542E-01 +3.87482114E+00 +7.31553860E-01 
O  -7.75457169E-01 +5.07025316E+00 +2.61996291E+00 
O  +7.11902282E-01 +1.76513667E+00 +5.98072279E+00 
O  -1.97815271E-01 +3.67533002E+00 +5.21870625E+00 
O  -1.53317230E+00 +9.00339334E+00 +3.38996843E+00 
O  -9.17348846E-01 +7.10027433E+00 +4.41702249E+00 
N  +1.54779407E+00 +4.05275747E+00 +3.34347356E+00 
N  +1.33261472E+00 +6.85560983E+00 +3.17930360E+00 
C  +2.69012053E+00 +4.85629965E+00 +2.83215477E+00 
C  +2.15839205E+00 +6.11581385E+00 +2.18819312E+00 
C  +2.18113951E+00 +7.57090174E+00 +4.16617852E+00 
C  +2.38333293E+00 +6.76558001E+00 +5.42936946E+00 
C  +8.31419410E-01 +3.36035043E+00 +2.24210014E+00 
C  -3.80570135E-01 +4.13605345E+00 +1.77755450E+00 
C  +1.95570331E+00 +3.08026628E+00 +4.38133692E+00 
C  +7.62532952E-01 +2.76091209E+00 +5.26455330E+00 
C  +3.83139520E-01 +7.79676934E+00 +2.54518428E+00 
C  -7.77150255E-01 +8.04197667E+00 +3.49316990E+00 
H  +3.34778362E+00 +5.09045440E+00 +3.67855968E+00 
H  +3.27775223E+00 +4.27168887E+00 +2.10814496E+00 
H  +1.52796131E+00 +5.88254930E+00 +1.32103184E+00 
H  +2.98679287E+00 +6.74718174E+00 +1.83280792E+00 
H  +3.14739817E+00 +7.85407235E+00 +3.72612419E+00 
H  +1.67677024E+00 +8.49822506E+00 +4.47560952E+00 
H  +1.50573581E+00 +3.15206895E+00 +1.39974403E+00 
H  +4.52380710E-01 +2.39365904E+00 +2.60504907E+00 
H  +2.71941958E+00 +3.53914160E+00 +5.02512550E+00 
H  +2.38053329E+00 +2.16678580E+00 +3.94176896E+00 
H  -3.33036532E-02 +7.33619042E+00 +1.63798851E+00 
H  +8.70208015E-01 +8.74033956E+00 +2.26068472E+00 
33
M19
Ti +2.53236176E-01 +5.45270183E+00 +4.52063595E+00 
O  -7.65162375E-01 +3.77715452E+00 +4.38243129E+00 
O  +3.28361491E-01 +7.08116469E+00 +5.61610715E+00 
O  +1.77742355E+00 +4.91296669E+00 +5.67686236E+00 
O  -9.14646508E-01 +6.00136218E+00 +3.00556654E+00 
O  -1.58459319E+00 +2.34393287E+00 +2.85013470E+00 
O  +1.80439550E+00 +8.53519724E+00 +6.50042090E+00 
O  +3.22740825E+00 +3.31752726E+00 +6.31560259E+00 
O  -1.62498893E+00 +7.65143267E+00 +1.65237040E+00 
N  +1.50107135E+00 +4.10175534E+00 +3.27382264E+00 
N  +1.44825068E+00 +6.89920192E+00 +3.34080869E+00 
C  +2.60247051E+00 +4.85004353E+00 +2.60328399E+00 
C  +2.14367098E+00 +6.22620730E+00 +2.20598511E+00 
C  +5.16957446E-01 +3.44804134E+00 +2.38429301E+00 
C  -7.16864472E-01 +3.12731725E+00 +3.22268167E+00 
C  +2.31318849E+00 +7.54273528E+00 +4.35359113E+00 
C  +1.46251032E+00 +7.77703039E+00 +5.59857032E+00 
C  +2.10291292E+00 +3.10447329E+00 +4.18942261E+00 
C  +2.44455267E+00 +3.79032589E+00 +5.49353336E+00 
C  +4.95239791E-01 +7.88722652E+00 +2.78332169E+00 
C  -7.81378344E-01 +7.16858476E+00 +2.40544778E+00 
H  +3.42939334E+00 +4.91638330E+00 +3.32281482E+00 
H  +2.96322744E+00 +4.28901242E+00 +1.72809114E+00 
H  +1.42264634E+00 +6.16337174E+00 +1.38015316E+00 
H  +2.99139381E+00 +6.83932028E+00 +1.86503383E+00 
H  +2.19495689E-01 +4.13593770E+00 +1.58107686E+00 
H  +9.26695523E-01 +2.53546141E+00 +1.92714220E+00 
H  +3.14190171E+00 +6.87375648E+00 +4.62278700E+00 
H  +2.73540020E+00 +8.48874336E+00 +3.98427295E+00 
H  +1.37548123E+00 +2.31266253E+00 +4.41938193E+00 
H  +2.98332270E+00 +2.63209314E+00 +3.73217576E+00 
H  +2.35541494E-01 +8.63652557E+00 +3.54486911E+00 
H  +9.35284234E-01 +8.41584920E+00 +1.92610734E+00 
33
M20
C  -1.54682728E+00 +2.62336561E+00 +1.83045047E+00 
C  -2.18655100E+00 +1.50805982E+00 +2.65388080E+00 
C  +7.79619999E-01 +2.06591725E+00 +2.15932723E+00 
C  +1.73984383E+00 +9.32564839E-01 +1.87236089E+00 
C  +6.44905060E-02 +3.02403822E+00 +2.47719900E-02 
N  -3.16423942E-01 +2.14421825E+00 +1.16320456E+00 
O  -1.88719587E+00 +2.90909512E-01 +2.29197762E+00 
O  -2.96872904E+00 +1.79177356E+00 +3.57630687E+00 
O  +1.26892106E+00 +6.96013590E-03 +1.08497163E+00 
O  +2.86000310E+00 +8.90083239E-01 +2.39838214E+00 
Zr -7.71560149E-01 -1.26438716E-01 +3.83930773E-01 
C  +1.00533317E+00 +2.29801227E+00 -9.09508906E-01 
N  +3.75802692E-01 +1.04479983E+00 -1.40235774E+00 
O  -1.18651776E-01 -1.55541542E+00 -1.14826920E+00 
O  -2.23018171E+00 +1.02078485E+00 -6.98590803E-01 
C  +1.39338413E+00 +1.17448740E-01 -1.94550970E+00 
C  -6.39860477E-01 +1.33458143E+00 -2.44562826E+00 
C  +8.66059329E-01 -1.30990665E+00 -1.96892000E+00 
C  -2.02552666E+00 +1.55948153E+00 -1.87259997E+00 
O  +1.38670716E+00 -2.16306272E+00 -2.70262599E+00 
O  -2.89512984E+00 +2.15810361E+00 -2.51711766E+00 
H  -3.29622122E-01 +2.18486964E+00 -3.07017895E+00 
H  -7.34261495E-01 +4.57256355E-01 -3.10354960E+00 
H  +2.26749908E+00 +1.21882344E-01 -1.27892723E+00 
H  +1.72520684E+00 +4.24462578E-01 -2.94828279E+00 
H  -1.34296517E+00 +3.50298498E+00 +2.45980567E+00 
H  -2.27647649E+00 +2.91683755E+00 +1.06233524E+00 
H  +5.42911910E-01 +3.94439419E+00 +3.95806641E-01 
H  -8.52203210E-01 +3.32297696E+00 -4.99108735E-01 
H  +1.31675375E+00 +3.02296615E+00 +2.23411930E+00 
H  +3.49756743E-01 +1.85202248E+00 +3.14962899E+00 
H  +1.27178638E+00 +2.94718257E+00 -1.75852396E+00 
H  +1.93868654E+00 +2.02918500E+00 -3.99961322E-01 
33
M21
Zr -2.41158053E-01 +1.13088493E+00 +1.07856783E-01 
O  -2.34970955E+00 +9.88318712E-01 -5.35612800E-01 
O  +1.75654722E+00 +1.85974072E+00 +7.77347125E-01 
O  -3.25215602E-01 +4.54396856E-01 +2.20219051E+00 
O  +2.40565269E-01 +1.11888768E+00 -2.03453579E+00 
O  -3.91941491E+00 -1.20407734E-01 -1.70688747E+00 
O  +3.66287661E+00 +1.38179365E+00 +1.87324563E+00 
O  -1.30420214E+00 -7.44781438E-01 +3.83221220E+00 
O  +1.62694998E+00 +8.40946103E-01 -3.77907178E+00 
N  -1.11391890E+00 -1.16737834E+00 +2.66426418E-01 
N  +1.61293337E+00 -4.61692493E-01 -4.20243408E-01 
C  -1.46285638E-02 -2.17161674E+00 +2.81178371E-01 
C  +1.07162358E+00 -1.81251908E+00 -6.99180078E-01 
C  -2.03153766E+00 -1.35127580E+00 -8.72016013E-01 
C  -2.85664685E+00 -8.80807556E-02 -1.06753687E+00 
C  +2.51311847E+00 -4.06082361E-01 +7.46805673E-01 
C  +2.69123723E+00 +1.04609234E+00 +1.17692392E+00 
C  -1.84968602E+00 -1.25306615E+00 +1.54507471E+00 
C  -1.11151680E+00 -4.92073566E-01 +2.63376229E+00 
C  +2.31377677E+00 +4.65744135E-02 -1.61595262E+00 
C  +1.34148647E+00 +6.94017976E-01 -2.58060176E+00 
H  +3.88086243E-01 -2.20391792E+00 +1.30239212E+00 
H  -4.15260795E-01 -3.17332542E+00 +5.75569971E-02 
H  +6.80512199E-01 -1.80116281E+00 -1.72594387E+00 
H  +1.87867754E+00 -2.56290420E+00 -6.63773562E-01 
H  -1.44762825E+00 -1.51059427E+00 -1.79074970E+00 
H  -2.68279750E+00 -2.22721094E+00 -7.27472009E-01 
H  +2.06428308E+00 -9.47199182E-01 +1.59198636E+00 
H  +3.48952011E+00 -8.65088617E-01 +5.26260104E-01 
H  -2.83449077E+00 -7.74974802E-01 +1.43593911E+00 
H  -2.01453863E+00 -2.30156334E+00 +1.83556805E+00 
H  +3.02178037E+00 +8.35066103E-01 -1.31985439E+00 
H  +2.89077650E+00 -7.51103529E-01 -2.10689425E+00 
33
M22
Hf -4.02824178E-01 +1.03932941E+00 -1.07523401E-01 
N  +1.53520775E+00 -3.61690656E-01 -3.38484793E-01 
C  -1.47438868E+00 -1.00832722E+00 -2.11556051E+00 
N  -1.13526856E+00 -1.20352606E+00 +3.44696975E-01 
C  +1.55597771E+00 +2.03460396E-01 +2.08677259E+00 
C  +3.26551736E-02 -2.11489764E+00 +5.14351568E-01 
H  -2.81595608E-01 -3.16332543E+00 +3.93751714E-01 
H  +3.97199963E-01 -1.99999651E+00 +1.54276246E+00 
C  +1.12714902E+00 -1.78625531E+00 -4.78172718E-01 
H  +1.99004934E+00 -2.44950691E+00 -3.09697335E-01 
H  +7.88927681E-01 -1.94543859E+00 -1.50919473E+00 
C  -1.96922513E+00 -1.17369827E+00 +1.56886529E+00 
H  -2.65558492E+00 -2.03182405E+00 +1.61221011E+00 
H  -1.31133330E+00 -1.22180395E+00 +2.44828774E+00 
C  +2.18021568E+00 +1.65094568E+00 -1.61809912E+00 
C  -1.96751314E+00 -1.61035093E+00 -8.14640482E-01 
H  -2.98688888E+00 -1.21947654E+00 -6.71870931E-01 
H  -2.03788298E+00 -2.70558963E+00 -8.86665257E-01 
C  -2.73527515E+00 +1.37038475E-01 +1.67264121E+00 
C  +2.37616185E+00 -1.64284103E-01 +8.67736974E-01 
H  +3.05444487E+00 +6.85093339E-01 +6.96118503E-01 
H  +2.99913131E+00 -1.04862202E+00 +1.06550693E+00 
C  +2.25910404E+00 +1.28165700E-01 -1.53532574E+00 
H  +1.77156131E+00 -2.70893971E-01 -2.43599561E+00 
H  +3.30740665E+00 -2.04877345E-01 -1.54044162E+00 
O  -3.74546812E+00 +2.26065120E-01 +2.38282506E+00 
O  +2.95059724E+00 +2.27738383E+00 -2.35865201E+00 
O  -1.77882779E+00 -1.50097776E+00 -3.20804035E+00 
O  -7.68043195E-01 +8.34162739E-02 -1.97654053E+00 
O  +2.02375197E+00 +1.07814038E-01 +3.22769244E+00 
O  +3.64736213E-01 +6.72016825E-01 +1.82356551E+00 
O  -2.21900939E+00 +1.13709741E+00 +1.00691726E+00 
O  +1.24805126E+00 +2.20683641E+00 -8.87897187E-01 
33
M23
Hf -3.96356939E-01 +9.40057195E-01 +2.28557860E-01 
O  -2.46126279E+00 +7.47414946E-01 -4.10618376E-01 
O  +1.52299169E+00 +1.99290018E+00 +6.08257474E-01 
O  -4.08055051E-01 +3.98301284E-01 +2.36807204E+00 
O  +1.70265093E-02 +9.40347613E-01 -1.92404279E+00 
O  -3.97527741E+00 -4.74419286E-01 -1.54036776E+00 
O  +3.47579147E+00 +1.78098993E+00 +1.71646412E+00 
O  -1.28573257E+00 -8.45099996E-01 +4.02615723E+00 
O  +1.42236318E+00 +8.04419556E-01 -3.67134451E+00 
N  -1.12317255E+00 -1.32486868E+00 +4.68720632E-01 
N  +1.52221251E+00 -4.53911368E-01 -2.83431648E-01 
C  +3.55082402E-02 -2.26222630E+00 +5.20840145E-01 
C  +1.10462568E+00 -1.86881273E+00 -4.66398631E-01 
C  -2.03273111E+00 -1.58951314E+00 -6.65384208E-01 
C  -2.91756261E+00 -3.73804060E-01 -9.04736405E-01 
C  +2.43738860E+00 -2.14714577E-01 +8.55395768E-01 
C  +2.51937974E+00 +1.29695361E+00 +1.09348852E+00 
C  -1.85209602E+00 -1.40201631E+00 +1.75584932E+00 
C  -1.13061318E+00 -5.89700071E-01 +2.82337052E+00 
C  +2.16640250E+00 +1.95839663E-02 -1.52991392E+00 
C  +1.14642088E+00 +6.14729598E-01 -2.47613265E+00 
H  +4.30185545E-01 -2.23787672E+00 +1.54507284E+00 
H  -3.04369422E-01 -3.29115666E+00 +3.23637538E-01 
H  +1.97200395E+00 -2.54194062E+00 -3.76613398E-01 
H  +7.26314979E-01 -1.95636468E+00 -1.49450898E+00 
H  -2.64201361E+00 -2.48918645E+00 -4.92709492E-01 
H  -1.43998482E+00 -1.74761448E+00 -1.57861972E+00 
H  +2.03242759E+00 -6.81613544E-01 +1.76505533E+00 
H  +3.43766247E+00 -6.33280609E-01 +6.66334578E-01 
H  -2.85012244E+00 -9.53836557E-01 +1.63662427E+00 
H  -1.98504969E+00 -2.44817959E+00 +2.06787200E+00 
H  +2.88304036E+00 +8.20356431E-01 -1.29861754E+00 
H  +2.73055432E+00 -7.91517882E-01 -2.01243017E+00 
52
M24
O  +9.69500000E-01 +6.91800000E-01 +5.80730000E+00 
O  +1.93290000E+00 +2.70700000E+00 +5.60190000E+00 
N  -2.39200000E-01 +8.18000000E-01 +3.37400000E+00 
C  +7.00300000E-01 +2.54100000E-01 +2.36680000E+00 
H  +1.53000000E-01 -4.73300000E-01 +1.75670000E+00 
H  +1.04070000E+00 +1.05510000E+00 +1.68970000E+00 
C  -1.54630000E+00 +1.08790000E+00 +2.71700000E+00 
H  -1.38780000E+00 +1.54500000E+00 +1.72620000E+00 
H  -2.09330000E+00 +1.82090000E+00 +3.32190000E+00 
C  +3.18800000E-01 +2.06170000E+00 +3.95370000E+00 
H  +9.00000000E-01 +2.62150000E+00 +3.20500000E+00 
H  -5.10800000E-01 +2.70640000E+00 +4.27650000E+00 
C  +1.15840000E+00 +1.82420000E+00 +5.19710000E+00 
O  +7.65600000E-01 -2.10350000E+00 +6.47180000E+00 
O  +2.78550000E+00 -2.92470000E+00 +7.00350000E+00 
N  +1.45880000E+00 -1.47780000E+00 +3.94850000E+00 
C  +1.11920000E+00 -2.68970000E+00 +3.14810000E+00 
H  +5.28100000E-01 -2.36790000E+00 +2.28260000E+00 
H  +2.04600000E+00 -3.14290000E+00 +2.75870000E+00 
C  +1.89200000E+00 -3.95200000E-01 +3.02420000E+00 
H  +2.56930000E+00 -8.00000000E-01 +2.25380000E+00 
H  +2.46560000E+00 +3.39900000E-01 +3.60190000E+00 
C  +2.54220000E+00 -1.78950000E+00 +4.90710000E+00 
H  +3.27210000E+00 -2.48650000E+00 +4.46680000E+00 
H  +3.07650000E+00 -8.60700000E-01 +5.15280000E+00 
C  +2.01940000E+00 -2.33350000E+00 +6.22310000E+00 
O  -1.76200000E+00 +9.08400000E-01 +5.78230000E+00 
O  -3.75090000E+00 +1.92530000E+00 +5.98140000E+00 
N  -2.60710000E+00 -8.25100000E-01 +3.88570000E+00 
C  -2.34040000E+00 -1.86600000E-01 +2.56810000E+00 
H  -1.79530000E+00 -9.09400000E-01 +1.94870000E+00 
H  -3.29570000E+00 +2.76000000E-02 +2.06040000E+00 
C  -3.08080000E+00 -2.21750000E+00 +3.66910000E+00 
H  -3.80290000E+00 -2.24880000E+00 +2.83600000E+00 
H  -3.61660000E+00 -2.54410000E+00 +4.56820000E+00 
C  -3.62660000E+00 -5.01000000E-02 +4.63170000E+00 
H  -4.36820000E+00 +3.91000000E-01 +3.94790000E+00 
H  -4.16440000E+00 -7.29200000E-01 +5.30800000E+00 
C  -3.02970000E+00 +1.02600000E+00 +5.51920000E+00 
O  -2.03160000E+00 -1.75050000E+00 +6.49380000E+00 
O  -2.92000000E+00 -3.56600000E+00 +7.46670000E+00 
N  -9.13900000E-01 -3.12700000E+00 +4.46910000E+00 
C  -1.92080000E+00 -3.13390000E+00 +3.37260000E+00 
H  -1.41910000E+00 -2.82520000E+00 +2.44800000E+00 
H  -2.28910000E+00 -4.16140000E+00 +3.21620000E+00 
C  +3.53300000E-01 -3.71160000E+00 +3.95400000E+00 
H  +1.38900000E-01 -4.59030000E+00 +3.32300000E+00 
H  +9.44100000E-01 -4.06860000E+00 +4.80550000E+00 
C  -1.41660000E+00 -3.89480000E+00 +5.62870000E+00 
H  -2.02690000E+00 -4.75190000E+00 +5.30460000E+00 
H  -5.60400000E-01 -4.29060000E+00 +6.19200000E+00 
C  -2.20000000E+00 -3.03610000E+00 +6.60500000E+00 
52
M25
O  +1.30910000E+00 +1.60850000E+00 -1.18560000E+00 
O  +2.05670000E+00 +3.72040000E+00 -1.05850000E+00 
O  +3.40020000E+00 -1.59840000E+00 -2.55590000E+00 
O  +1.34680000E+00 -1.20780000E+00 -1.73570000E+00 
O  -1.30880000E+00 -1.60830000E+00 -1.18590000E+00 
O  -2.05620000E+00 -3.72020000E+00 -1.05930000E+00 
N  -2.22550000E+00 +3.17900000E-01 +6.13400000E-01 
N  +2.56100000E-01 +1.68040000E+00 +1.35230000E+00 
N  +2.22550000E+00 -3.17800000E-01 +6.13700000E-01 
N  -2.56100000E-01 -1.68040000E+00 +1.35220000E+00 
C  -2.21650000E+00 +1.63740000E+00 +1.30750000E+00 
C  -9.88600000E-01 +1.86650000E+00 +2.15290000E+00 
C  +1.38600000E+00 +1.36120000E+00 +2.26350000E+00 
C  +2.58040000E+00 +8.11200000E-01 +1.51600000E+00 
C  +2.21650000E+00 -1.63740000E+00 +1.30760000E+00 
C  +9.88500000E-01 -1.86650000E+00 +2.15290000E+00 
C  -1.38620000E+00 -1.36130000E+00 +2.26320000E+00 
C  -2.58050000E+00 -8.11200000E-01 +1.51560000E+00 
C  +5.31400000E-01 +2.94810000E+00 +6.21900000E-01 
C  +1.38700000E+00 +2.77120000E+00 -6.15900000E-01 
C  +3.22090000E+00 -4.15500000E-01 -4.77500000E-01 
C  +2.64640000E+00 -1.14070000E+00 -1.68120000E+00 
C  -5.31400000E-01 -2.94800000E+00 +6.21600000E-01 
C  -1.38670000E+00 -2.77110000E+00 -6.16400000E-01 
C  -3.22070000E+00 +4.15600000E-01 -4.77800000E-01 
H  -3.12130000E+00 +1.73510000E+00 +1.93090000E+00 
H  -2.27600000E+00 +2.40940000E+00 +5.28100000E-01 
H  -1.01960000E+00 +2.88770000E+00 +2.56700000E+00 
H  -9.56500000E-01 +1.18600000E+00 +3.00800000E+00 
H  +1.01850000E+00 +6.49000000E-01 +3.00690000E+00 
H  +1.69030000E+00 +2.26930000E+00 +2.81160000E+00 
H  +3.03260000E+00 +1.59970000E+00 +9.01800000E-01 
H  +3.34820000E+00 +4.94100000E-01 +2.24090000E+00 
H  +3.12120000E+00 -1.73510000E+00 +1.93110000E+00 
H  +2.27610000E+00 -2.40940000E+00 +5.28200000E-01 
H  +1.01950000E+00 -2.88780000E+00 +2.56700000E+00 
H  +9.56200000E-01 -1.18610000E+00 +3.00800000E+00 
H  -9.74600000E-01 -3.69030000E+00 +1.30270000E+00 
H  +4.23400000E-01 -3.35740000E+00 +2.58000000E-01 
H  -1.01870000E+00 -6.49100000E-01 +3.00670000E+00 
H  -1.69050000E+00 -2.26940000E+00 +2.81120000E+00 
H  -3.48820000E+00 -5.93200000E-01 -8.19100000E-01 
H  -4.14290000E+00 +9.11300000E-01 -1.35800000E-01 
H  -3.03260000E+00 -1.59970000E+00 +9.01200000E-01 
H  -3.34830000E+00 -4.94100000E-01 +2.24040000E+00 
H  +9.74500000E-01 +3.69030000E+00 +1.30310000E+00 
H  -4.23300000E-01 +3.35750000E+00 +2.58100000E-01 
H  +4.14300000E+00 -9.11200000E-01 -1.35400000E-01 
H  +3.48840000E+00 +5.93400000E-01 -8.18600000E-01 
C  -2.64610000E+00 +1.14100000E+00 -1.68140000E+00 
O  -1.34660000E+00 +1.20810000E+00 -1.73580000E+00 
O  -3.39990000E+00 +1.59880000E+00 -2.55620000E+00 
