28
2-Isopropoxy-5-nitrostyrene
O  -5.01912561E-01 -3.78082397E-01 +1.15841436E+00 
O  +2.02358853E+00 +2.76998842E-01 -4.54228461E+00 
O  +7.04505813E-01 +2.02728272E+00 -4.54144243E+00 
N  +1.18338481E+00 +1.01554630E+00 -4.00459124E+00 
C  +1.39325304E+00 -1.97987100E+00 -1.76516254E-02 
H  +1.01599746E+00 -2.12179581E+00 +1.00994655E+00 
C  -1.48965507E+00 +3.91056057E-01 +1.92279838E+00 
H  -2.30273324E+00 +7.03001664E-01 +1.22234183E+00 
C  -8.25447741E-01 +1.60528959E+00 +2.56020154E+00 
H  -1.72531114E-02 +1.28444306E+00 +3.25078647E+00 
H  -1.57496595E+00 +2.17844548E+00 +3.14512730E+00 
H  -3.88314382E-01 +2.28834015E+00 +1.80406473E+00 
C  -2.04676353E+00 -5.85591021E-01 +2.94599046E+00 
H  -2.50018430E+00 -1.46664548E+00 +2.44843732E+00 
H  -2.82934742E+00 -8.70695430E-02 +3.55390879E+00 
H  -1.24644539E+00 -9.36856181E-01 +3.63085425E+00 
C  -1.29874504E-01 +1.88241857E-02 -8.09750826E-02 
C  -6.58105354E-01 +1.15327482E+00 -7.42569562E-01 
H  -1.41171709E+00 +1.78915340E+00 -2.52805369E-01 
C  -2.32807647E-01 +1.48156252E+00 -2.02950339E+00 
H  -6.32534813E-01 +2.35957004E+00 -2.55730409E+00 
C  +7.27951443E-01 +6.73038475E-01 -2.65568767E+00 
C  +1.26496536E+00 -4.51263507E-01 -2.01816860E+00 
H  +2.01753458E+00 -1.04769410E+00 -2.55496789E+00 
C  +8.54867279E-01 -8.05585651E-01 -7.23354851E-01 
C  +2.28138784E+00 -2.87016443E+00 -5.10124620E-01 
H  +2.69862404E+00 -2.79959110E+00 -1.52785212E+00 
H  +2.62200293E+00 -3.71561608E+00 +1.06411156E-01 
6
ethylene
C  +0.00000000E+00 +0.00000000E+00 +6.70509151E-01 
H  -9.38805077E-01 +0.00000000E+00 +1.24955789E+00 
H  +9.38805077E-01 +0.00000000E+00 +1.24955789E+00 
C  +0.00000000E+00 +0.00000000E+00 -6.70509151E-01 
H  +9.38805077E-01 +0.00000000E+00 -1.24955789E+00 
H  -9.38805077E-01 +0.00000000E+00 -1.24955789E+00 
16
styrene
H  -1.88530214E+00 -2.31573650E-03 +7.37734427E-01 
C  -1.08350464E+00 -1.65625060E-03 -1.86312250E-02 
C  +9.29298588E-01 +1.68409600E-04 -1.97473679E+00 
C  +2.72555900E-01 +6.54894700E-04 +3.90219424E-01 
C  -1.42243277E+00 -2.89928570E-03 -1.37639278E+00 
C  -4.19439956E-01 -1.98045410E-03 -2.36253639E+00 
C  +1.26850135E+00 +1.50293460E-03 -6.14216946E-01 
H  -2.48455892E+00 -4.66341170E-03 -1.67261662E+00 
H  -6.91545888E-01 -2.95783590E-03 -3.43069659E+00 
H  +2.33009869E+00 +3.41509470E-03 -3.12850441E-01 
H  +1.72504621E+00 +9.48823900E-04 -2.73789648E+00 
C  +6.88162397E-01 +2.64579800E-03 +1.80321914E+00 
H  +1.78525670E+00 +5.88521730E-03 +1.95981354E+00 
C  -1.13583278E-01 +9.14026300E-04 +2.88985024E+00 
H  +3.14585542E-01 +2.80413860E-03 +3.90369915E+00 
H  -1.21313778E+00 -2.46536300E-03 +2.81603734E+00 
26
trans-stilbene
C  -4.61109372E-01 +1.75000000E-08 +5.00869285E-01 
H  -1.53495121E+00 +2.75000000E-08 +2.38076939E-01 
C  +4.61109372E-01 +9.40000000E-09 -5.00869285E-01 
H  +1.53495121E+00 +6.10000000E-09 -2.38076939E-01 
C  +1.89203183E-01 -1.00000000E-09 -1.94071227E+00 
C  -2.22655492E-01 -5.60000000E-09 -4.75334791E+00 
C  +1.28172401E+00 -3.30000000E-09 -2.84367843E+00 
C  -1.11962347E+00 -2.30000000E-09 -2.48764337E+00 
C  -1.31944063E+00 -3.10000000E-09 -3.87169463E+00 
C  +1.08035270E+00 -4.30000000E-09 -4.23059339E+00 
H  +2.30802035E+00 -3.20000000E-09 -2.43814623E+00 
H  -1.99493143E+00 -1.00000000E-09 -1.81825841E+00 
H  -2.34653434E+00 -4.40000000E-09 -4.27273965E+00 
H  +1.94924280E+00 -3.10000000E-09 -4.90932458E+00 
H  -3.85809506E-01 -1.17000000E-08 -5.84335167E+00 
C  -1.89203183E-01 +1.21000000E-08 +1.94071227E+00 
C  +2.22655492E-01 -9.60000000E-09 +4.75334791E+00 
C  -1.28172401E+00 +2.20000000E-09 +2.84367843E+00 
C  +1.11962347E+00 +1.20000000E-08 +2.48764337E+00 
C  +1.31944063E+00 -3.80000000E-09 +3.87169463E+00 
C  -1.08035270E+00 -9.20000000E-09 +4.23059339E+00 
H  -2.30802035E+00 +2.50000000E-09 +2.43814623E+00 
H  +1.99493143E+00 +1.18000000E-08 +1.81825841E+00 
H  +2.34653434E+00 -7.40000000E-09 +4.27273965E+00 
H  -1.94924280E+00 -1.38000000E-08 +4.90932458E+00 
H  +3.85809506E-01 -1.43000000E-08 +5.84335167E+00 
49
M1
C  -6.29872310E-01 -2.09041698E+00 +2.33226443E+00 
C  -1.24509207E+00 -8.42974122E-01 +2.04802756E+00 
C  -1.89144717E+00 -1.05878503E-01 +3.06887445E+00 
C  -1.90775069E+00 -6.33504477E-01 +4.37522652E+00 
C  -1.29926598E+00 -1.85928002E+00 +4.69138197E+00 
C  -6.64887003E-01 -2.56883223E+00 +3.65303987E+00 
N  -1.23297306E+00 -3.28538761E-01 +7.11928275E-01 
C  -9.28768908E-02 -1.43167134E-02 +4.16303056E-02 
N  -4.82161424E-01 +2.75661033E-01 -1.22918619E+00 
C  -1.96443341E+00 +2.92535797E-01 -1.42810466E+00 
C  -2.45639484E+00 -3.84023096E-01 -1.45981806E-01 
C  +3.98390798E-01 +8.17804342E-01 -2.21950114E+00 
C  +1.01906417E+00 +2.07603892E+00 -2.00150623E+00 
C  +1.86832971E+00 +2.58649577E+00 -2.99753893E+00 
C  +2.11119333E+00 +1.89679867E+00 -4.20175276E+00 
C  +1.47439825E+00 +6.59524136E-01 -4.39123605E+00 
C  +6.19797840E-01 +1.01374990E-01 -3.41988885E+00 
C  +7.79474836E-01 +2.85526396E+00 -7.34238809E-01 
C  -1.76398497E-02 -1.24270901E+00 -3.66134206E+00 
C  +3.04080977E+00 +2.46965737E+00 -5.24260142E+00 
C  -2.53091451E+00 +1.22987223E+00 +2.78709947E+00 
C  -1.30267233E+00 -2.39873925E+00 +6.10029329E+00 
C  +4.96858735E-02 -2.89043344E+00 +1.25059683E+00 
H  -3.31756713E+00 +1.49581151E-01 +3.29884298E-01 
H  -2.75057982E+00 -1.45792907E+00 -3.04662374E-01 
H  -2.26346265E+00 -2.58558313E-01 -2.35506523E+00 
H  -2.31425959E+00 +1.35736974E+00 -1.52153491E+00 
H  -2.40212361E+00 -5.37337912E-02 +5.17403296E+00 
H  -1.82717633E-01 -3.53673371E+00 +3.87614478E+00 
H  +1.65656254E+00 +9.52431851E-02 -5.32239094E+00 
H  +2.35369719E+00 +3.56340973E+00 -2.82688305E+00 
H  -2.62947507E+00 +1.82491596E+00 +3.71704017E+00 
H  -1.93786428E+00 +1.81372268E+00 +2.05345393E+00 
H  -3.55304166E+00 +1.11777738E+00 +2.36118591E+00 
H  -1.93102751E+00 -1.78128328E+00 +6.77302464E+00 
H  -1.68407712E+00 -3.44185601E+00 +6.13516829E+00 
H  -2.74910509E-01 -2.42147402E+00 +6.52485582E+00 
H  -6.34599233E-01 -3.08632840E+00 +3.97002772E-01 
H  +9.15521454E-01 -2.33677068E+00 +8.30191777E-01 
H  +4.01739246E-01 -3.86530310E+00 +1.64233983E+00 
H  +5.54423652E-01 -1.82182749E+00 -4.41374102E+00 
H  -7.44816157E-02 -1.83597063E+00 -2.72565067E+00 
H  -1.05710561E+00 -1.14461597E+00 -4.04684351E+00 
H  +4.08356255E+00 +2.53165878E+00 -4.86090653E+00 
H  +3.05479736E+00 +1.85168743E+00 -6.16266566E+00 
H  +2.74492143E+00 +3.50236365E+00 -5.52729873E+00 
H  -3.05331671E-01 +3.01061040E+00 -5.49441534E-01 
H  +1.16630241E+00 +2.30749126E+00 +1.50535182E-01 
H  +1.26763383E+00 +3.84887248E+00 -7.83960284E-01 
53
M2
N  -5.37181096E-01 -6.72624100E-03 -1.22851042E-01 
C  +2.59558461E-01 -6.78958497E-01 +6.85425181E-01 
C  -1.16402744E-01 -2.34354580E-01 +2.11470957E+00 
C  -1.47340173E+00 +5.17760093E-01 +1.96233288E+00 
H  -1.60948702E+00 +1.36196474E+00 +2.68259681E+00 
H  -2.31069027E+00 -2.08344471E-01 +2.13305803E+00 
C  -1.52041612E+00 +1.01176834E+00 +5.08244112E-01 
C  -2.69402296E-01 -1.49076392E+00 +3.00121796E+00 
H  -1.01746623E+00 -2.18817591E+00 +2.56689940E+00 
H  -6.05576112E-01 -1.21215358E+00 +4.02282407E+00 
H  +6.95229665E-01 -2.03176735E+00 +3.08571960E+00 
C  -2.91477848E+00 +9.34063750E-01 -1.13838876E-01 
H  -2.89889087E+00 +1.18158459E+00 -1.19536177E+00 
H  -3.57274191E+00 +1.67478339E+00 +3.87946745E-01 
H  -3.37486002E+00 -6.39219760E-02 +1.82901908E-02 
C  -9.68289847E-01 +2.43564627E+00 +3.49956863E-01 
H  +1.98621725E-02 +2.55466115E+00 +8.37022518E-01 
H  -1.67192257E+00 +3.15056393E+00 +8.26053569E-01 
H  -8.77503226E-01 +2.71968788E+00 -7.18811892E-01 
C  -4.66713433E-01 -1.53681577E-01 -1.56635990E+00 
C  -1.31881782E+00 -1.09219184E+00 -2.20794634E+00 
C  -1.28865035E+00 -1.15716911E+00 -3.61482559E+00 
H  -1.93751150E+00 -1.88261017E+00 -4.13190329E+00 
C  -4.43918446E-01 -3.29667047E-01 -4.36448689E+00 
H  -4.50868244E-01 -3.84412005E-01 -5.46556401E+00 
C  +4.33103387E-01 +5.40373341E-01 -3.70845466E+00 
H  +1.13369597E+00 +1.16051491E+00 -4.29298202E+00 
C  +4.58562747E-01 +6.30559569E-01 -2.30186367E+00 
C  -2.17452951E+00 -2.08287526E+00 -1.43809896E+00 
H  -2.16086575E+00 -1.83827761E+00 -3.57938114E-01 
H  -1.67606652E+00 -3.07872812E+00 -1.51567250E+00 
C  +1.54151248E+00 +1.47082683E+00 -1.65478899E+00 
H  +1.34477297E+00 +1.61026100E+00 -5.76690794E-01 
C  +2.92967313E+00 +8.30773010E-01 -1.82421365E+00 
H  +3.71133005E+00 +1.45592873E+00 -1.34307516E+00 
H  +3.19907426E+00 +7.12525134E-01 -2.89497834E+00 
H  +2.95452831E+00 -1.76516496E-01 -1.35701802E+00 
H  +1.54351518E+00 +2.48427604E+00 -2.11696031E+00 
C  -3.62156242E+00 -2.21500984E+00 -1.92987537E+00 
H  -4.16666719E+00 -1.24995735E+00 -1.86224349E+00 
H  -4.17145931E+00 -2.96075136E+00 -1.31843338E+00 
H  -3.67546066E+00 -2.55452051E+00 -2.98508933E+00 
C  +1.01013892E+00 +6.33292367E-01 +2.70583858E+00 
C  +3.10119235E+00 +2.16226949E+00 +3.88097281E+00 
C  +7.76758468E-01 +1.43423110E+00 +3.84518253E+00 
C  +2.31965005E+00 +6.02696875E-01 +2.17930307E+00 
C  +3.35114504E+00 +1.36180862E+00 +2.75625458E+00 
C  +1.80690969E+00 +2.19021308E+00 +4.42534756E+00 
H  -2.28976557E-01 +1.46710792E+00 +4.29560230E+00 
H  +2.52390364E+00 -3.55618806E-02 +1.30520808E+00 
H  +4.36344911E+00 +1.32211320E+00 +2.32013160E+00 
H  +1.59480454E+00 +2.80642465E+00 +5.31508988E+00 
H  +3.91000764E+00 +2.75821670E+00 +4.33469787E+00 
46
M3
N  -5.26233597E-01 -2.68143857E-02 +3.50222456E-01 
C  +1.99160433E-01 -7.85002605E-01 +1.15179007E+00 
C  -1.10990428E-01 -3.23284765E-01 +2.57698029E+00 
C  -1.32544349E+00 +6.47046460E-01 +2.46976707E+00 
H  -1.21842687E+00 +1.54273540E+00 +3.13348469E+00 
H  -2.26240497E+00 +1.13083991E-01 +2.77441826E+00 
C  -1.42886161E+00 +1.05927629E+00 +9.86213915E-01 
C  +1.15610098E+00 +3.79361309E-01 +3.10932168E+00 
H  +2.03383649E+00 -2.98388686E-01 +3.06029300E+00 
H  +1.00809710E+00 +6.81997816E-01 +4.16882888E+00 
H  +1.40087219E+00 +1.29204638E+00 +2.52713315E+00 
C  -4.21242230E-01 -1.54100170E+00 +3.46280836E+00 
H  -1.29298643E+00 -2.11045148E+00 +3.07619363E+00 
H  -6.56903815E-01 -1.21927665E+00 +4.50079973E+00 
H  +4.45591354E-01 -2.23332795E+00 +3.50125220E+00 
C  -2.86217732E+00 +9.91799539E-01 +4.52143324E-01 
H  -2.90439844E+00 +1.17034638E+00 -6.42723649E-01 
H  -3.46616682E+00 +1.78415676E+00 +9.42879641E-01 
H  -3.33820509E+00 +1.81257932E-02 +6.76613777E-01 
C  -8.53345270E-01 +2.45306234E+00 +6.98334686E-01 
H  +1.65390836E-01 +2.58123276E+00 +1.11348771E+00 
H  -1.50918246E+00 +3.21863854E+00 +1.16401059E+00 
H  -8.21568152E-01 +2.66010808E+00 -3.91078240E-01 
C  -4.37911848E-01 -1.65227300E-01 -1.09388074E+00 
C  -1.34735984E+00 -1.03062381E+00 -1.75746350E+00 
C  -1.28368602E+00 -1.11492453E+00 -3.16208514E+00 
H  -1.98443498E+00 -1.78749161E+00 -3.68495924E+00 
C  -3.39088420E-01 -3.83073897E-01 -3.88969814E+00 
H  -3.08333856E-01 -4.56538172E-01 -4.98925990E+00 
C  +5.95407586E-01 +4.07553858E-01 -3.21132810E+00 
H  +1.37387752E+00 +9.36990883E-01 -3.78421720E+00 
C  +5.79132646E-01 +5.23161167E-01 -1.80674056E+00 
C  -2.32894258E+00 -1.90852109E+00 -1.02072186E+00 
H  -2.01053100E+00 -2.10151771E+00 +2.15214432E-02 
H  -2.42167881E+00 -2.88512824E+00 -1.53890697E+00 
H  -3.34606290E+00 -1.46279151E+00 -9.90166070E-01 
C  +1.71380206E+00 +1.27475494E+00 -1.11634196E+00 
H  +1.46840805E+00 +1.36285721E+00 -3.83678038E-02 
C  +1.92443630E+00 +2.68931918E+00 -1.67719291E+00 
H  +2.24481339E+00 +2.66817546E+00 -2.74085362E+00 
H  +2.72040827E+00 +3.21428970E+00 -1.10744202E+00 
H  +1.00117593E+00 +3.30196327E+00 -1.61608866E+00 
C  +3.01024637E+00 +4.46949726E-01 -1.21081373E+00 
H  +3.84092068E+00 +9.63136217E-01 -6.83102722E-01 
H  +3.31921041E+00 +2.98799739E-01 -2.26802156E+00 
H  +2.87217865E+00 -5.52083107E-01 -7.47244287E-01 
77
M4
Ru +1.30455135E+01 +5.70702588E+00 +5.21662352E+00 
Cl +1.14683857E+01 +4.92872579E+00 +6.77874954E+00 
Cl +1.51030864E+01 +6.62834018E+00 +4.54613743E+00 
O  +1.42643679E+01 +3.74127440E+00 +5.71572672E+00 
N  +1.19690805E+01 +8.40157878E+00 +5.64977938E+00 
N  +1.17545331E+01 +7.88111891E+00 +3.51902024E+00 
C  +1.21310390E+01 +7.37955031E+00 +4.74079862E+00 
C  +1.16368404E+01 +9.68979206E+00 +5.00931909E+00 
H  +1.25478629E+01 +1.03511747E+01 +4.99364219E+00 
H  +1.08268098E+01 +1.02155991E+01 +5.57835168E+00 
C  +1.12075505E+01 +9.25408654E+00 +3.60914845E+00 
H  +1.00884347E+01 +9.22370172E+00 +3.48543829E+00 
H  +1.16335688E+01 +9.89808865E+00 +2.79724105E+00 
C  +1.21407480E+01 +8.36234902E+00 +7.07637791E+00 
C  +1.09925372E+01 +8.10922456E+00 +7.87537422E+00 
C  +1.11331593E+01 +8.11828212E+00 +9.27046347E+00 
H  +1.02449735E+01 +7.91411655E+00 +9.89327552E+00 
C  +1.23695937E+01 +8.38467320E+00 +9.89464000E+00 
C  +1.34707012E+01 +8.67975289E+00 +9.07757478E+00 
H  +1.44391819E+01 +8.92822065E+00 +9.54574203E+00 
C  +1.33790534E+01 +8.70030529E+00 +7.66875766E+00 
C  +9.64975928E+00 +7.85534015E+00 +7.24355436E+00 
H  +8.86531560E+00 +7.75137821E+00 +8.01925665E+00 
H  +9.66710660E+00 +6.92431672E+00 +6.64110965E+00 
H  +9.35197036E+00 +8.68380703E+00 +6.56561892E+00 
C  +1.24892934E+01 +8.36674045E+00 +1.13979004E+01 
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M12
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M13
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58
M14
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61
M15
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M30
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65
M32
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65
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M36
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58
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61
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H  +1.47086629E+00 +1.67055326E+00 +6.23591347E-02 
C  +1.90766479E+00 +3.32415185E+00 -1.27080303E+00 
H  +2.23929504E+00 +3.51381895E+00 -2.31379140E+00 
H  +2.69460351E+00 +3.73287731E+00 -6.01938056E-01 
H  +9.80612029E-01 +3.90635316E+00 -1.10228922E+00 
C  +3.06513435E+00 +1.09595015E+00 -1.27403655E+00 
H  +2.94903976E+00 -1.40418470E-03 -1.20122974E+00 
H  +3.83850178E+00 +1.43247773E+00 -5.50898676E-01 
H  +3.43850146E+00 +1.32535858E+00 -2.29566514E+00 
C  +2.62055219E+00 -1.65232264E+00 +1.10686250E+00 
H  +3.03649514E+00 -1.46116362E+00 +2.12097970E+00 
H  +3.25905192E+00 -1.40816507E+00 +2.30357708E-01 
C  +1.33562844E+00 -4.41950659E+00 -2.39749402E-02 
H  +2.32167100E+00 -4.40115426E+00 -5.15925084E-01 
H  +4.73900998E-01 -4.58301839E+00 -6.94686745E-01 
C  +1.21663788E+00 -4.59196341E+00 +1.35035375E+00 
H  +2.10328798E+00 -4.71748594E+00 +1.99126904E+00 
H  +2.54885307E-01 -4.88800770E+00 +1.80662123E+00 
12
M88
Ru -1.17194029E+00 +8.58279017E-01 +3.02113501E-01 
Cl +3.23567923E-01 +2.40165733E+00 +1.02601209E+00 
Cl -2.02300053E+00 -1.06009371E+00 -5.54046465E-01 
C  -2.61621329E+00 +1.31230581E+00 +1.68692173E+00 
H  -2.15257320E+00 +1.55114386E+00 +2.66711249E+00 
H  -3.27017755E+00 +4.16146401E-01 +1.75834450E+00 
C  -3.20094142E+00 +2.48031335E+00 +8.81319916E-01 
H  -2.88711388E+00 +3.45658871E+00 +1.30795762E+00 
H  -4.31282608E+00 +2.45583767E+00 +8.14708259E-01 
C  -2.50700934E+00 +2.21560295E+00 -4.62177864E-01 
H  -1.96874283E+00 +3.06575148E+00 -9.31693105E-01 
H  -3.12000650E+00 +1.66553613E+00 -1.20861168E+00 
