<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Orca</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
</parameter>
<parameter dictRef="cc:programSubversion">
<scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<module cmlx:templateRef="basis">
<list cmlx:templateRef="group">
<array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
<array dataType="xsd:string" dictRef="o:primitive" size="4">7s6p5d1f 7s4p1d 7s4p1d 4s1p</array>
<array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 3s2p1d 2s1p</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:integer" dictRef="o:group" size="21">1 2 2 2 2 3 4 3 4 3 3 3 3 3 3 4 4 4 4 4 4</array>
</list>
</module>
<module cmlx:templateRef="basisecp">
<module cmlx:templateRef="basisgroups">
<list cmlx:templateRef="group">
<list>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
<scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="atombasis">
<list cmlx:templateRef="missingID">
<list>
<scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="basisecp">
<module cmlx:templateRef="basisgroups">
<list cmlx:templateRef="group">
<list>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
<scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="atombasis">
<list cmlx:templateRef="missingID">
<list>
<scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
</list>
</list>
</module>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.284057" y3="0.211469" z3="1.454387"/>
<atom elementType="O" id="a2" x3="1.385953" y3="1.343273" z3="1.137726"/>
<atom elementType="O" id="a3" x3="1.415962" y3="-0.149265" z3="2.710195"/>
<atom elementType="O" id="a4" x3="-2.595705" y3="0.953401" z3="1.290031"/>
<atom elementType="O" id="a5" x3="-1.784223" y3="-0.936009" z3="2.046856"/>
<atom elementType="C" id="a6" x3="-2.77141" y3="-0.155845" z3="1.796558"/>
<atom elementType="H" id="a7" x3="-3.778225" y3="-0.542495" z3="2.056143"/>
<atom elementType="C" id="a8" x3="1.997757" y3="0.764847" z3="2.080979"/>
<atom elementType="H" id="a9" x3="3.029119" y3="1.072761" z3="2.344324"/>
<atom elementType="C" id="a10" x3="-0.066088" y3="1.107114" z3="-1.714112"/>
<atom elementType="C" id="a11" x3="-1.031336" y3="0.215892" z3="-1.236231"/>
<atom elementType="C" id="a12" x3="-0.670411" y3="-1.107297" z3="-0.935181"/>
<atom elementType="C" id="a13" x3="1.247614" y3="0.682377" z3="-1.88674"/>
<atom elementType="C" id="a14" x3="1.604348" y3="-0.637189" z3="-1.598444"/>
<atom elementType="C" id="a15" x3="0.649518" y3="-1.533233" z3="-1.126357"/>
<atom elementType="H" id="a16" x3="-1.426904" y3="-1.814932" z3="-0.588414"/>
<atom elementType="H" id="a17" x3="0.922642" y3="-2.566748" z3="-0.901866"/>
<atom elementType="H" id="a18" x3="-0.345768" y3="2.139912" z3="-1.931265"/>
<atom elementType="H" id="a19" x3="-2.065166" y3="0.54245" z3="-1.112555"/>
<atom elementType="H" id="a20" x3="2.005123" y3="1.388066" z3="-2.232791"/>
<atom elementType="H" id="a21" x3="2.637761" y3="-0.964792" z3="-1.73167"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.2841,.2115,1.4544;1.386,1.3433,1.1377;1.416,-.1493,2.7102;-2.5957,.9534,1.29;-1.7842,-.936,2.0469;-2.7714,-.1558,1.7966;-3.7782,-.5425,2.0561;1.9978,.7648,2.081;3.0291,1.0728,2.3443;-.0661,1.1071,-1.7141;-1.0313,.2159,-1.2362;-.6704,-1.1073,-.9352;1.2476,.6824,-1.8867;1.6043,-.6372,-1.5984;.6495,-1.5332,-1.1264;-1.4269,-1.8149,-.5884;.9226,-2.5667,-.9019;-.3458,2.1399,-1.9313;-2.0652,.5424,-1.1126;2.0051,1.3881,-2.2328;2.6378,-.9648,-1.7317;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="section" name="Hamiltonian">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">765</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="General Settings">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">TS_ts_guess_Pd_benzene_CH_ieip_run_2_optts_orca</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">106</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">239</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">956.5851916671 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Acceleration">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="SCF Procedure">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Tolerance">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.753e-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.008 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.004 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.013 sec</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="section" name="Hamiltonian">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">765</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="General Settings">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">TS_ts_guess_Pd_benzene_CH_ieip_run_2_optts_orca</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">106</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">239</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">954.3902086570 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Acceleration">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="SCF Procedure">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Tolerance">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.852e-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.024 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.004 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.029 sec</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<molecule id="initial">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.28405671" y3="0.21146896" z3="1.45438713">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">46</scalar>
</atom>
<atom elementType="O" id="a2" x3="1.38595263" y3="1.34327276" z3="1.1377256">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="O" id="a3" x3="1.41596194" y3="-0.14926529" z3="2.71019527">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="O" id="a4" x3="-2.59570501" y3="0.95340143" z3="1.29003061">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="O" id="a5" x3="-1.78422313" y3="-0.93600928" z3="2.04685603">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="C" id="a6" x3="-2.77140962" y3="-0.15584459" z3="1.79655794">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a7" x3="-3.77822529" y3="-0.54249531" z3="2.05614332">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a8" x3="1.99775717" y3="0.76484695" z3="2.08097926">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a9" x3="3.02911905" y3="1.07276085" z3="2.34432396">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a10" x3="-0.06608848" y3="1.10711413" z3="-1.71411183">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a11" x3="-1.03133614" y3="0.21589233" z3="-1.23623139">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a12" x3="-0.67041087" y3="-1.10729653" z3="-0.93518073">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a13" x3="1.24761368" y3="0.6823772" z3="-1.88674003">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a14" x3="1.60434784" y3="-0.63718876" z3="-1.5984444">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a15" x3="0.64951759" y3="-1.53323313" z3="-1.12635722">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a16" x3="-1.42690401" y3="-1.81493206" z3="-0.58841395">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a17" x3="0.92264185" y3="-2.56674808" z3="-0.90186635">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a18" x3="-0.3457681" y3="2.13991203" z3="-1.93126464">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a19" x3="-2.06516633" y3="0.5424501" z3="-1.11255547">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a20" x3="2.00512334" y3="1.38806612" z3="-2.23279103">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a21" x3="2.6377612" y3="-0.96479168" z3="-1.73167045">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.2841,.2115,1.4544;1.386,1.3433,1.1377;1.416,-.1493,2.7102;-2.5957,.9534,1.29;-1.7842,-.936,2.0469;-2.7714,-.1558,1.7966;-3.7782,-.5425,2.0561;1.9978,.7648,2.081;3.0291,1.0728,2.3443;-.0661,1.1071,-1.7141;-1.0313,.2159,-1.2362;-.6704,-1.1073,-.9352;1.2476,.6824,-1.8867;1.6043,-.6372,-1.5984;.6495,-1.5332,-1.1264;-1.4269,-1.8149,-.5884;.9226,-2.5667,-.9019;-.3458,2.1399,-1.9313;-2.0652,.5425,-1.1126;2.0051,1.3881,-2.2328;2.6378,-.9648,-1.7317;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
<scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
<array dataType="xsd:string" dictRef="cc:keywords" size="9">OptTS PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX tightOpt</array>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">Trust -0.1</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">output</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">output</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">3000</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 8</scalar>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefined" id="otherComponents">
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.295562" y3="0.201049" z3="1.460116"/>
<atom elementType="O" id="a2" x3="1.373331" y3="1.329606" z3="1.139023"/>
<atom elementType="O" id="a3" x3="1.413436" y3="-0.168877" z3="2.706432"/>
<atom elementType="O" id="a4" x3="-2.604751" y3="0.946318" z3="1.296532"/>
<atom elementType="O" id="a5" x3="-1.797625" y3="-0.944304" z3="2.054349"/>
<atom elementType="C" id="a6" x3="-2.783248" y3="-0.162314" z3="1.803568"/>
<atom elementType="H" id="a7" x3="-3.791295" y3="-0.546407" z3="2.062751"/>
<atom elementType="C" id="a8" x3="1.991828" y3="0.745681" z3="2.075418"/>
<atom elementType="H" id="a9" x3="3.026454" y3="1.049923" z3="2.329375"/>
<atom elementType="C" id="a10" x3="-0.062381" y3="1.111799" z3="-1.7314"/>
<atom elementType="C" id="a11" x3="-1.02417" y3="0.22641" z3="-1.236176"/>
<atom elementType="C" id="a12" x3="-0.660124" y3="-1.092045" z3="-0.917465"/>
<atom elementType="C" id="a13" x3="1.250755" y3="0.686039" z3="-1.905107"/>
<atom elementType="C" id="a14" x3="1.611133" y3="-0.628692" z3="-1.598952"/>
<atom elementType="C" id="a15" x3="0.660164" y3="-1.518742" z3="-1.108709"/>
<atom elementType="H" id="a16" x3="-1.414326" y3="-1.796763" z3="-0.55998"/>
<atom elementType="H" id="a17" x3="0.935815" y3="-2.548574" z3="-0.870834"/>
<atom elementType="H" id="a18" x3="-0.344356" y3="2.140776" z3="-1.963258"/>
<atom elementType="H" id="a19" x3="-2.05785" y3="0.553293" z3="-1.111928"/>
<atom elementType="H" id="a20" x3="2.005199" y3="1.386677" z3="-2.268043"/>
<atom elementType="H" id="a21" x3="2.644076" y3="-0.957094" z3="-1.734139"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.2956,.201,1.4601;1.3733,1.3296,1.139;1.4134,-.1689,2.7064;-2.6048,.9463,1.2965;-1.7976,-.9443,2.0543;-2.7832,-.1623,1.8036;-3.7913,-.5464,2.0628;1.9918,.7457,2.0754;3.0265,1.0499,2.3294;-.0624,1.1118,-1.7314;-1.0242,.2264,-1.2362;-.6601,-1.092,-.9175;1.2508,.686,-1.9051;1.6111,-.6287,-1.599;.6602,-1.5187,-1.1087;-1.4143,-1.7968,-.56;.9358,-2.5486,-.8708;-.3444,2.1408,-1.9633;-2.0579,.5533,-1.1119;2.0052,1.3867,-2.268;2.6441,-.9571,-1.7341;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.306366" y3="0.190305" z3="1.466149"/>
<atom elementType="O" id="a2" x3="1.361807" y3="1.314912" z3="1.139086"/>
<atom elementType="O" id="a3" x3="1.411027" y3="-0.186509" z3="2.704239"/>
<atom elementType="O" id="a4" x3="-2.613355" y3="0.938395" z3="1.301066"/>
<atom elementType="O" id="a5" x3="-1.810523" y3="-0.952063" z3="2.063164"/>
<atom elementType="C" id="a6" x3="-2.794626" y3="-0.168883" z3="1.810175"/>
<atom elementType="H" id="a7" x3="-3.803896" y3="-0.550348" z3="2.069039"/>
<atom elementType="C" id="a8" x3="1.986517" y3="0.72698" z3="2.069715"/>
<atom elementType="H" id="a9" x3="3.024487" y3="1.027392" z3="2.313755"/>
<atom elementType="C" id="a10" x3="-0.058987" y3="1.116333" z3="-1.748111"/>
<atom elementType="C" id="a11" x3="-1.017417" y3="0.236685" z3="-1.23669"/>
<atom elementType="C" id="a12" x3="-0.65051" y3="-1.076856" z3="-0.900569"/>
<atom elementType="C" id="a13" x3="1.253672" y3="0.689622" z3="-1.922427"/>
<atom elementType="C" id="a14" x3="1.617522" y3="-0.620186" z3="-1.59899"/>
<atom elementType="C" id="a15" x3="0.670218" y3="-1.504236" z3="-1.091562"/>
<atom elementType="H" id="a16" x3="-1.402554" y3="-1.778781" z3="-0.53316"/>
<atom elementType="H" id="a17" x3="0.948377" y3="-2.530282" z3="-0.840615"/>
<atom elementType="H" id="a18" x3="-0.343218" y3="2.141441" z3="-1.993986"/>
<atom elementType="H" id="a19" x3="-2.050924" y3="0.563945" z3="-1.111869"/>
<atom elementType="H" id="a20" x3="2.005187" y3="1.385218" z3="-2.30114"/>
<atom elementType="H" id="a21" x3="2.650065" y3="-0.949327" z3="-1.735699"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3064,.1903,1.4661;1.3618,1.3149,1.1391;1.411,-.1865,2.7042;-2.6134,.9384,1.3011;-1.8105,-.9521,2.0632;-2.7946,-.1689,1.8102;-3.8039,-.5503,2.069;1.9865,.727,2.0697;3.0245,1.0274,2.3138;-.059,1.1163,-1.7481;-1.0174,.2367,-1.2367;-.6505,-1.0769,-.9006;1.2537,.6896,-1.9224;1.6175,-.6202,-1.599;.6702,-1.5042,-1.0916;-1.4026,-1.7788,-.5332;.9484,-2.5303,-.8406;-.3432,2.1414,-1.994;-2.0509,.5639,-1.1119;2.0052,1.3852,-2.3011;2.6501,-.9493,-1.7357;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.316752" y3="0.180164" z3="1.472056"/>
<atom elementType="O" id="a2" x3="1.350284" y3="1.301367" z3="1.138949"/>
<atom elementType="O" id="a3" x3="1.408809" y3="-0.201154" z3="2.703618"/>
<atom elementType="O" id="a4" x3="-2.624268" y3="0.929178" z3="1.304988"/>
<atom elementType="O" id="a5" x3="-1.822399" y3="-0.959701" z3="2.071894"/>
<atom elementType="C" id="a6" x3="-2.80622" y3="-0.176836" z3="1.816487"/>
<atom elementType="H" id="a7" x3="-3.815953" y3="-0.557429" z3="2.075461"/>
<atom elementType="C" id="a8" x3="1.981234" y3="0.71054" z3="2.064433"/>
<atom elementType="H" id="a9" x3="3.022443" y3="1.007522" z3="2.298044"/>
<atom elementType="C" id="a10" x3="-0.054407" y3="1.120994" z3="-1.76351"/>
<atom elementType="C" id="a11" x3="-1.010168" y3="0.247928" z3="-1.236282"/>
<atom elementType="C" id="a12" x3="-0.641423" y3="-1.061137" z3="-0.884184"/>
<atom elementType="C" id="a13" x3="1.257264" y3="0.692072" z3="-1.939346"/>
<atom elementType="C" id="a14" x3="1.623486" y3="-0.613177" z3="-1.599862"/>
<atom elementType="C" id="a15" x3="0.679212" y3="-1.490418" z3="-1.075725"/>
<atom elementType="H" id="a16" x3="-1.391945" y3="-1.759918" z3="-0.50773"/>
<atom elementType="H" id="a17" x3="0.958978" y3="-2.512982" z3="-0.812654"/>
<atom elementType="H" id="a18" x3="-0.340005" y3="2.142502" z3="-2.022498"/>
<atom elementType="H" id="a19" x3="-2.043155" y3="0.576389" z3="-1.110218"/>
<atom elementType="H" id="a20" x3="2.006267" y3="1.381894" z3="-2.333589"/>
<atom elementType="H" id="a21" x3="2.655222" y3="-0.94404" z3="-1.738759"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3168,.1802,1.4721;1.3503,1.3014,1.1389;1.4088,-.2012,2.7036;-2.6243,.9292,1.305;-1.8224,-.9597,2.0719;-2.8062,-.1768,1.8165;-3.816,-.5574,2.0755;1.9812,.7105,2.0644;3.0224,1.0075,2.298;-.0544,1.121,-1.7635;-1.0102,.2479,-1.2363;-.6414,-1.0611,-.8842;1.2573,.6921,-1.9393;1.6235,-.6132,-1.5999;.6792,-1.4904,-1.0757;-1.3919,-1.7599,-.5077;.959,-2.513,-.8127;-.34,2.1425,-2.0225;-2.0432,.5764,-1.1102;2.0063,1.3819,-2.3336;2.6552,-.944,-1.7388;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.32483" y3="0.171056" z3="1.477654"/>
<atom elementType="O" id="a2" x3="1.340313" y3="1.290497" z3="1.138221"/>
<atom elementType="O" id="a3" x3="1.407389" y3="-0.209724" z3="2.705639"/>
<atom elementType="O" id="a4" x3="-2.636238" y3="0.916295" z3="1.306865"/>
<atom elementType="O" id="a5" x3="-1.830064" y3="-0.967869" z3="2.081305"/>
<atom elementType="C" id="a6" x3="-2.81567" y3="-0.188216" z3="1.822204"/>
<atom elementType="H" id="a7" x3="-3.824738" y3="-0.570572" z3="2.081827"/>
<atom elementType="C" id="a8" x3="1.976774" y3="0.69939" z3="2.060545"/>
<atom elementType="H" id="a9" x3="3.020529" y3="0.994353" z3="2.284609"/>
<atom elementType="C" id="a10" x3="-0.048311" y3="1.126104" z3="-1.777181"/>
<atom elementType="C" id="a11" x3="-1.003439" y3="0.260861" z3="-1.236321"/>
<atom elementType="C" id="a12" x3="-0.635437" y3="-1.044851" z3="-0.87046"/>
<atom elementType="C" id="a13" x3="1.261675" y3="0.692635" z3="-1.954339"/>
<atom elementType="C" id="a14" x3="1.627584" y3="-0.609123" z3="-1.600817"/>
<atom elementType="C" id="a15" x3="0.6843" y3="-1.478403" z3="-1.062277"/>
<atom elementType="H" id="a16" x3="-1.386068" y3="-1.739748" z3="-0.487027"/>
<atom elementType="H" id="a17" x3="0.963486" y3="-2.498347" z3="-0.788627"/>
<atom elementType="H" id="a18" x3="-0.333111" y3="2.144869" z3="-2.047649"/>
<atom elementType="H" id="a19" x3="-2.035309" y3="0.5923" z3="-1.10888"/>
<atom elementType="H" id="a20" x3="2.009696" y3="1.375744" z3="-2.362165"/>
<atom elementType="H" id="a21" x3="2.657969" y3="-0.943495" z3="-1.741553"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3248,.1711,1.4777;1.3403,1.2905,1.1382;1.4074,-.2097,2.7056;-2.6362,.9163,1.3069;-1.8301,-.9679,2.0813;-2.8157,-.1882,1.8222;-3.8247,-.5706,2.0818;1.9768,.6994,2.0605;3.0205,.9944,2.2846;-.0483,1.1261,-1.7772;-1.0034,.2609,-1.2363;-.6354,-1.0449,-.8705;1.2617,.6926,-1.9543;1.6276,-.6091,-1.6008;.6843,-1.4784,-1.0623;-1.3861,-1.7397,-.487;.9635,-2.4983,-.7886;-.3331,2.1449,-2.0476;-2.0353,.5923,-1.1089;2.0097,1.3757,-2.3622;2.658,-.9435,-1.7416;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.332151" y3="0.162943" z3="1.482936"/>
<atom elementType="O" id="a2" x3="1.331533" y3="1.280405" z3="1.137766"/>
<atom elementType="O" id="a3" x3="1.405198" y3="-0.215908" z3="2.709572"/>
<atom elementType="O" id="a4" x3="-2.649911" y3="0.9028" z3="1.307635"/>
<atom elementType="O" id="a5" x3="-1.836575" y3="-0.975057" z3="2.090836"/>
<atom elementType="C" id="a6" x3="-2.825015" y3="-0.2000" z3="1.827595"/>
<atom elementType="H" id="a7" x3="-3.832782" y3="-0.585516" z3="2.088383"/>
<atom elementType="C" id="a8" x3="1.97237" y3="0.689859" z3="2.058212"/>
<atom elementType="H" id="a9" x3="3.018411" y3="0.982764" z3="2.273515"/>
<atom elementType="C" id="a10" x3="-0.041746" y3="1.13112" z3="-1.789899"/>
<atom elementType="C" id="a11" x3="-0.996455" y3="0.27406" z3="-1.235555"/>
<atom elementType="C" id="a12" x3="-0.629685" y3="-1.028672" z3="-0.857381"/>
<atom elementType="C" id="a13" x3="1.266158" y3="0.692397" z3="-1.969497"/>
<atom elementType="C" id="a14" x3="1.631242" y3="-0.606157" z3="-1.603083"/>
<atom elementType="C" id="a15" x3="0.688782" y3="-1.467127" z3="-1.050378"/>
<atom elementType="H" id="a16" x3="-1.380746" y3="-1.71955" z3="-0.467505"/>
<atom elementType="H" id="a17" x3="0.966983" y3="-2.48471" z3="-0.767111"/>
<atom elementType="H" id="a18" x3="-0.325342" y3="2.14736" z3="-2.070988"/>
<atom elementType="H" id="a19" x3="-2.02696" y3="0.60894" z3="-1.10609"/>
<atom elementType="H" id="a20" x3="2.013233" y3="1.368411" z3="-2.390913"/>
<atom elementType="H" id="a21" x3="2.65996" y3="-0.944604" z3="-1.746478"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3322,.1629,1.4829;1.3315,1.2804,1.1378;1.4052,-.2159,2.7096;-2.6499,.9028,1.3076;-1.8366,-.9751,2.0908;-2.825,-.2,1.8276;-3.8328,-.5855,2.0884;1.9724,.6899,2.0582;3.0184,.9828,2.2735;-.0417,1.1311,-1.7899;-.9965,.2741,-1.2356;-.6297,-1.0287,-.8574;1.2662,.6924,-1.9695;1.6312,-.6062,-1.6031;.6888,-1.4671,-1.0504;-1.3807,-1.7195,-.4675;.967,-2.4847,-.7671;-.3253,2.1474,-2.071;-2.027,.6089,-1.1061;2.0132,1.3684,-2.3909;2.66,-.9446,-1.7465;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.335103" y3="0.157129" z3="1.486936"/>
<atom elementType="O" id="a2" x3="1.326063" y3="1.275573" z3="1.136809"/>
<atom elementType="O" id="a3" x3="1.404765" y3="-0.213863" z3="2.715662"/>
<atom elementType="O" id="a4" x3="-2.661806" y3="0.88604" z3="1.305961"/>
<atom elementType="O" id="a5" x3="-1.836127" y3="-0.982635" z3="2.099521"/>
<atom elementType="C" id="a6" x3="-2.829441" y3="-0.215051" z3="1.831449"/>
<atom elementType="H" id="a7" x3="-3.834709" y3="-0.6064" z3="2.093831"/>
<atom elementType="C" id="a8" x3="1.969828" y3="0.688712" z3="2.058097"/>
<atom elementType="H" id="a9" x3="3.016821" y3="0.982068" z3="2.267658"/>
<atom elementType="C" id="a10" x3="-0.034248" y3="1.136221" z3="-1.799147"/>
<atom elementType="C" id="a11" x3="-0.991528" y3="0.287798" z3="-1.236163"/>
<atom elementType="C" id="a12" x3="-0.629426" y3="-1.013956" z3="-0.849757"/>
<atom elementType="C" id="a13" x3="1.270984" y3="0.68987" z3="-1.979903"/>
<atom elementType="C" id="a14" x3="1.631585" y3="-0.607493" z3="-1.604571"/>
<atom elementType="C" id="a15" x3="0.686889" y3="-1.459878" z3="-1.042796"/>
<atom elementType="H" id="a16" x3="-1.383102" y3="-1.700269" z3="-0.456804"/>
<atom elementType="H" id="a17" x3="0.961129" y3="-2.476687" z3="-0.752956"/>
<atom elementType="H" id="a18" x3="-0.313735" y3="2.151566" z3="-2.087534"/>
<atom elementType="H" id="a19" x3="-2.020061" y3="0.628099" z3="-1.105222"/>
<atom elementType="H" id="a20" x3="2.01953" y3="1.358712" z3="-2.41023"/>
<atom elementType="H" id="a21" x3="2.658195" y3="-0.951799" z3="-1.749268"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3351,.1571,1.4869;1.3261,1.2756,1.1368;1.4048,-.2139,2.7157;-2.6618,.886,1.306;-1.8361,-.9826,2.0995;-2.8294,-.2151,1.8314;-3.8347,-.6064,2.0938;1.9698,.6887,2.0581;3.0168,.9821,2.2677;-.0342,1.1362,-1.7991;-.9915,.2878,-1.2362;-.6294,-1.014,-.8498;1.271,.6899,-1.9799;1.6316,-.6075,-1.6046;.6869,-1.4599,-1.0428;-1.3831,-1.7003,-.4568;.9611,-2.4767,-.753;-.3137,2.1516,-2.0875;-2.0201,.6281,-1.1052;2.0195,1.3587,-2.4102;2.6582,-.9518,-1.7493;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.334671" y3="0.151982" z3="1.489992"/>
<atom elementType="O" id="a2" x3="1.323775" y3="1.272909" z3="1.135416"/>
<atom elementType="O" id="a3" x3="1.405782" y3="-0.20914" z3="2.721442"/>
<atom elementType="O" id="a4" x3="-2.669114" y3="0.868025" z3="1.302589"/>
<atom elementType="O" id="a5" x3="-1.831156" y3="-0.990591" z3="2.107809"/>
<atom elementType="C" id="a6" x3="-2.829372" y3="-0.231007" z3="1.834281"/>
<atom elementType="H" id="a7" x3="-3.832114" y3="-0.628044" z3="2.098193"/>
<atom elementType="C" id="a8" x3="1.969099" y3="0.69102" z3="2.059005"/>
<atom elementType="H" id="a9" x3="3.016009" y3="0.986413" z3="2.265819"/>
<atom elementType="C" id="a10" x3="-0.027814" y3="1.141028" z3="-1.807419"/>
<atom elementType="C" id="a11" x3="-0.989157" y3="0.300747" z3="-1.239516"/>
<atom elementType="C" id="a12" x3="-0.633229" y3="-1.000615" z3="-0.845949"/>
<atom elementType="C" id="a13" x3="1.275063" y3="0.68688" z3="-1.986582"/>
<atom elementType="C" id="a14" x3="1.629692" y3="-0.609994" z3="-1.603709"/>
<atom elementType="C" id="a15" x3="0.681036" y3="-1.454323" z3="-1.036639"/>
<atom elementType="H" id="a16" x3="-1.390533" y3="-1.682349" z3="-0.451957"/>
<atom elementType="H" id="a17" x3="0.950157" y3="-2.470918" z3="-0.741276"/>
<atom elementType="H" id="a18" x3="-0.30212" y3="2.15606" z3="-2.101847"/>
<atom elementType="H" id="a19" x3="-2.015779" y3="0.646776" z3="-1.108683"/>
<atom elementType="H" id="a20" x3="2.026501" y3="1.349151" z3="-2.422106"/>
<atom elementType="H" id="a21" x3="2.654449" y3="-0.960253" z3="-1.747293"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3347,.152,1.49;1.3238,1.2729,1.1354;1.4058,-.2091,2.7214;-2.6691,.868,1.3026;-1.8312,-.9906,2.1078;-2.8294,-.231,1.8343;-3.8321,-.628,2.0982;1.9691,.691,2.059;3.016,.9864,2.2658;-.0278,1.141,-1.8074;-.9892,.3007,-1.2395;-.6332,-1.0006,-.8459;1.2751,.6869,-1.9866;1.6297,-.61,-1.6037;.681,-1.4543,-1.0366;-1.3905,-1.6823,-.452;.9502,-2.4709,-.7413;-.3021,2.1561,-2.1018;-2.0158,.6468,-1.1087;2.0265,1.3492,-2.4221;2.6544,-.9603,-1.7473;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.333033" y3="0.147459" z3="1.492805"/>
<atom elementType="O" id="a2" x3="1.322015" y3="1.272331" z3="1.134067"/>
<atom elementType="O" id="a3" x3="1.407593" y3="-0.202899" z3="2.726402"/>
<atom elementType="O" id="a4" x3="-2.6740" y3="0.849568" z3="1.299114"/>
<atom elementType="O" id="a5" x3="-1.824269" y3="-0.998899" z3="2.115815"/>
<atom elementType="C" id="a6" x3="-2.827214" y3="-0.247366" z3="1.836901"/>
<atom elementType="H" id="a7" x3="-3.827493" y3="-0.649844" z3="2.102177"/>
<atom elementType="C" id="a8" x3="1.968795" y3="0.695769" z3="2.060058"/>
<atom elementType="H" id="a9" x3="3.01509" y3="0.994237" z3="2.265354"/>
<atom elementType="C" id="a10" x3="-0.021382" y3="1.145546" z3="-1.814557"/>
<atom elementType="C" id="a11" x3="-0.98765" y3="0.313153" z3="-1.243811"/>
<atom elementType="C" id="a12" x3="-0.638936" y3="-0.988333" z3="-0.844321"/>
<atom elementType="C" id="a13" x3="1.279167" y3="0.683419" z3="-1.991112"/>
<atom elementType="C" id="a14" x3="1.626801" y3="-0.613491" z3="-1.602066"/>
<atom elementType="C" id="a15" x3="0.67319" y3="-1.450076" z3="-1.031904"/>
<atom elementType="H" id="a16" x3="-1.4005" y3="-1.665326" z3="-0.450351"/>
<atom elementType="H" id="a17" x3="0.936472" y3="-2.466905" z3="-0.732088"/>
<atom elementType="H" id="a18" x3="-0.28979" y3="2.160729" z3="-2.113884"/>
<atom elementType="H" id="a19" x3="-2.012331" y3="0.665102" z3="-1.113653"/>
<atom elementType="H" id="a20" x3="2.034262" y3="1.339495" z3="-2.429754"/>
<atom elementType="H" id="a21" x3="2.649714" y3="-0.969911" z3="-1.743619"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.333,.1475,1.4928;1.322,1.2723,1.1341;1.4076,-.2029,2.7264;-2.674,.8496,1.2991;-1.8243,-.9989,2.1158;-2.8272,-.2474,1.8369;-3.8275,-.6498,2.1022;1.9688,.6958,2.0601;3.0151,.9942,2.2654;-.0214,1.1455,-1.8146;-.9877,.3132,-1.2438;-.6389,-.9883,-.8443;1.2792,.6834,-1.9911;1.6268,-.6135,-1.6021;.6732,-1.4501,-1.0319;-1.4005,-1.6653,-.4504;.9365,-2.4669,-.7321;-.2898,2.1607,-2.1139;-2.0123,.6651,-1.1137;2.0343,1.3395,-2.4298;2.6497,-.9699,-1.7436;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.330748" y3="0.142667" z3="1.495598"/>
<atom elementType="O" id="a2" x3="1.320835" y3="1.271744" z3="1.132584"/>
<atom elementType="O" id="a3" x3="1.409635" y3="-0.196638" z3="2.731123"/>
<atom elementType="O" id="a4" x3="-2.676908" y3="0.831085" z3="1.295476"/>
<atom elementType="O" id="a5" x3="-1.816733" y3="-1.007384" z3="2.124023"/>
<atom elementType="C" id="a6" x3="-2.823902" y3="-0.263517" z3="1.83956"/>
<atom elementType="H" id="a7" x3="-3.821979" y3="-0.670686" z3="2.106137"/>
<atom elementType="C" id="a8" x3="1.968792" y3="0.700795" z3="2.061224"/>
<atom elementType="H" id="a9" x3="3.014216" y3="1.002739" z3="2.265697"/>
<atom elementType="C" id="a10" x3="-0.015458" y3="1.149871" z3="-1.821762"/>
<atom elementType="C" id="a11" x3="-0.986795" y3="0.325064" z3="-1.249108"/>
<atom elementType="C" id="a12" x3="-0.645436" y3="-0.976493" z3="-0.843722"/>
<atom elementType="C" id="a13" x3="1.282962" y3="0.680086" z3="-1.994787"/>
<atom elementType="C" id="a14" x3="1.623508" y3="-0.616827" z3="-1.599679"/>
<atom elementType="C" id="a15" x3="0.664689" y3="-1.445965" z3="-1.027354"/>
<atom elementType="H" id="a16" x3="-1.411346" y3="-1.648812" z3="-0.450177"/>
<atom elementType="H" id="a17" x3="0.9221" y3="-2.46301" z3="-0.723169"/>
<atom elementType="H" id="a18" x3="-0.277947" y3="2.165194" z3="-2.125848"/>
<atom elementType="H" id="a19" x3="-2.009636" y3="0.682749" z3="-1.120226"/>
<atom elementType="H" id="a20" x3="2.041924" y3="1.33025" z3="-2.435615"/>
<atom elementType="H" id="a21" x3="2.644729" y3="-0.979155" z3="-1.738404"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3307,.1427,1.4956;1.3208,1.2717,1.1326;1.4096,-.1966,2.7311;-2.6769,.8311,1.2955;-1.8167,-1.0074,2.124;-2.8239,-.2635,1.8396;-3.822,-.6707,2.1061;1.9688,.7008,2.0612;3.0142,1.0027,2.2657;-.0155,1.1499,-1.8218;-.9868,.3251,-1.2491;-.6454,-.9765,-.8437;1.283,.6801,-1.9948;1.6235,-.6168,-1.5997;.6647,-1.446,-1.0274;-1.4113,-1.6488,-.4502;.9221,-2.463,-.7232;-.2779,2.1652,-2.1258;-2.0096,.6827,-1.1202;2.0419,1.3302,-2.4356;2.6447,-.9792,-1.7384;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.328413" y3="0.138148" z3="1.498301"/>
<atom elementType="O" id="a2" x3="1.319165" y3="1.272248" z3="1.131236"/>
<atom elementType="O" id="a3" x3="1.411929" y3="-0.189808" z3="2.735323"/>
<atom elementType="O" id="a4" x3="-2.679341" y3="0.812526" z3="1.292379"/>
<atom elementType="O" id="a5" x3="-1.80885" y3="-1.016191" z3="2.131785"/>
<atom elementType="C" id="a6" x3="-2.820171" y3="-0.279887" z3="1.84231"/>
<atom elementType="H" id="a7" x3="-3.816017" y3="-0.691722" z3="2.110192"/>
<atom elementType="C" id="a8" x3="1.968587" y3="0.70692" z3="2.062247"/>
<atom elementType="H" id="a9" x3="3.012965" y3="1.012821" z3="2.266037"/>
<atom elementType="C" id="a10" x3="-0.009149" y3="1.154083" z3="-1.828313"/>
<atom elementType="C" id="a11" x3="-0.985836" y3="0.336904" z3="-1.254313"/>
<atom elementType="C" id="a12" x3="-0.652313" y3="-0.964988" z3="-0.843738"/>
<atom elementType="C" id="a13" x3="1.286997" y3="0.676413" z3="-1.997823"/>
<atom elementType="C" id="a14" x3="1.619975" y3="-0.62073" z3="-1.597337"/>
<atom elementType="C" id="a15" x3="0.655626" y3="-1.442421" z3="-1.023496"/>
<atom elementType="H" id="a16" x3="-1.422818" y3="-1.632447" z3="-0.450904"/>
<atom elementType="H" id="a17" x3="0.906837" y3="-2.459876" z3="-0.715489"/>
<atom elementType="H" id="a18" x3="-0.26537" y3="2.169745" z3="-2.136608"/>
<atom elementType="H" id="a19" x3="-2.006742" y3="0.700508" z3="-1.126738"/>
<atom elementType="H" id="a20" x3="2.050056" y3="1.320692" z3="-2.440268"/>
<atom elementType="H" id="a21" x3="2.639385" y3="-0.989179" z3="-1.733209"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3284,.1381,1.4983;1.3192,1.2722,1.1312;1.4119,-.1898,2.7353;-2.6793,.8125,1.2924;-1.8089,-1.0162,2.1318;-2.8202,-.2799,1.8423;-3.816,-.6917,2.1102;1.9686,.7069,2.0622;3.013,1.0128,2.266;-.0091,1.1541,-1.8283;-.9858,.3369,-1.2543;-.6523,-.965,-.8437;1.287,.6764,-1.9978;1.62,-.6207,-1.5973;.6556,-1.4424,-1.0235;-1.4228,-1.6324,-.4509;.9068,-2.4599,-.7155;-.2654,2.1697,-2.1366;-2.0067,.7005,-1.1267;2.0501,1.3207,-2.4403;2.6394,-.9892,-1.7332;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.325863" y3="0.133256" z3="1.501008"/>
<atom elementType="O" id="a2" x3="1.317726" y3="1.272283" z3="1.129732"/>
<atom elementType="O" id="a3" x3="1.414313" y3="-0.183249" z3="2.739499"/>
<atom elementType="O" id="a4" x3="-2.680799" y3="0.794052" z3="1.289221"/>
<atom elementType="O" id="a5" x3="-1.800915" y3="-1.025099" z3="2.13964"/>
<atom elementType="C" id="a6" x3="-2.816026" y3="-0.296008" z3="1.845129"/>
<atom elementType="H" id="a7" x3="-3.809818" y3="-0.711962" z3="2.114359"/>
<atom elementType="C" id="a8" x3="1.968502" y3="0.712772" z3="2.063248"/>
<atom elementType="H" id="a9" x3="3.011746" y3="1.022782" z3="2.266515"/>
<atom elementType="C" id="a10" x3="-0.003192" y3="1.158195" z3="-1.835067"/>
<atom elementType="C" id="a11" x3="-0.985155" y3="0.348477" z3="-1.260037"/>
<atom elementType="C" id="a12" x3="-0.659359" y3="-0.95359" z3="-0.844092"/>
<atom elementType="C" id="a13" x3="1.290797" y3="0.672912" z3="-2.000581"/>
<atom elementType="C" id="a14" x3="1.616341" y3="-0.624315" z3="-1.594556"/>
<atom elementType="C" id="a15" x3="0.646482" y3="-1.438712" z3="-1.019486"/>
<atom elementType="H" id="a16" x3="-1.434405" y3="-1.616274" z3="-0.452134"/>
<atom elementType="H" id="a17" x3="0.891595" y3="-2.456462" z3="-0.707527"/>
<atom elementType="H" id="a18" x3="-0.253257" y3="2.174083" z3="-2.147667"/>
<atom elementType="H" id="a19" x3="-2.004193" y3="0.717831" z3="-1.134125"/>
<atom elementType="H" id="a20" x3="2.057951" y3="1.311432" z3="-2.444344"/>
<atom elementType="H" id="a21" x3="2.634032" y3="-0.998645" z3="-1.727163"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3259,.1333,1.501;1.3177,1.2723,1.1297;1.4143,-.1832,2.7395;-2.6808,.7941,1.2892;-1.8009,-1.0251,2.1396;-2.816,-.296,1.8451;-3.8098,-.712,2.1144;1.9685,.7128,2.0632;3.0117,1.0228,2.2665;-.0032,1.1582,-1.8351;-.9852,.3485,-1.26;-.6594,-.9536,-.8441;1.2908,.6729,-2.0006;1.6163,-.6243,-1.5946;.6465,-1.4387,-1.0195;-1.4344,-1.6163,-.4521;.8916,-2.4565,-.7075;-.2533,2.1741,-2.1477;-2.0042,.7178,-1.1341;2.058,1.3114,-2.4443;2.634,-.9986,-1.7272;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.323265" y3="0.128825" z3="1.503516"/>
<atom elementType="O" id="a2" x3="1.315743" y3="1.273664" z3="1.128392"/>
<atom elementType="O" id="a3" x3="1.416996" y3="-0.175899" z3="2.743178"/>
<atom elementType="O" id="a4" x3="-2.682105" y3="0.775587" z3="1.286616"/>
<atom elementType="O" id="a5" x3="-1.792572" y3="-1.034272" z3="2.146774"/>
<atom elementType="C" id="a6" x3="-2.811541" y3="-0.312372" z3="1.847916"/>
<atom elementType="H" id="a7" x3="-3.803158" y3="-0.732624" z3="2.118546"/>
<atom elementType="C" id="a8" x3="1.968203" y3="0.719956" z3="2.064109"/>
<atom elementType="H" id="a9" x3="3.010142" y3="1.03456" z3="2.266927"/>
<atom elementType="C" id="a10" x3="0.003256" y3="1.162199" z3="-1.840908"/>
<atom elementType="C" id="a11" x3="-0.984295" y3="0.360003" z3="-1.265418"/>
<atom elementType="C" id="a12" x3="-0.666745" y3="-0.942602" z3="-0.845022"/>
<atom elementType="C" id="a13" x3="1.294874" y3="0.668974" z3="-2.002636"/>
<atom elementType="C" id="a14" x3="1.612432" y3="-0.628658" z3="-1.591957"/>
<atom elementType="C" id="a15" x3="0.63674" y3="-1.435753" z3="-1.01632"/>
<atom elementType="H" id="a16" x3="-1.446596" y3="-1.600316" z3="-0.454266"/>
<atom elementType="H" id="a17" x3="0.875352" y3="-2.454055" z3="-0.701105"/>
<atom elementType="H" id="a18" x3="-0.24023" y3="2.178578" z3="-2.157107"/>
<atom elementType="H" id="a19" x3="-2.001325" y3="0.735368" z3="-1.141076"/>
<atom elementType="H" id="a20" x3="2.066365" y3="1.301748" z3="-2.447149"/>
<atom elementType="H" id="a21" x3="2.628232" y3="-1.009155" z3="-1.721439"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3233,.1288,1.5035;1.3157,1.2737,1.1284;1.417,-.1759,2.7432;-2.6821,.7756,1.2866;-1.7926,-1.0343,2.1468;-2.8115,-.3124,1.8479;-3.8032,-.7326,2.1185;1.9682,.72,2.0641;3.0101,1.0346,2.2669;.0033,1.1622,-1.8409;-.9843,.36,-1.2654;-.6667,-.9426,-.845;1.2949,.669,-2.0026;1.6124,-.6287,-1.592;.6367,-1.4358,-1.0163;-1.4466,-1.6003,-.4543;.8754,-2.4541,-.7011;-.2402,2.1786,-2.1571;-2.0013,.7354,-1.1411;2.0664,1.3017,-2.4471;2.6282,-1.0092,-1.7214;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.320685" y3="0.123706" z3="1.50608"/>
<atom elementType="O" id="a2" x3="1.313782" y3="1.274037" z3="1.126762"/>
<atom elementType="O" id="a3" x3="1.419755" y3="-0.169325" z3="2.746749"/>
<atom elementType="O" id="a4" x3="-2.682585" y3="0.757229" z3="1.283952"/>
<atom elementType="O" id="a5" x3="-1.784575" y3="-1.043631" z3="2.154137"/>
<atom elementType="C" id="a6" x3="-2.806948" y3="-0.328423" z3="1.85086"/>
<atom elementType="H" id="a7" x3="-3.796643" y3="-0.75224" z3="2.122989"/>
<atom elementType="C" id="a8" x3="1.967951" y3="0.726265" z3="2.064715"/>
<atom elementType="H" id="a9" x3="3.008574" y3="1.045511" z3="2.26697"/>
<atom elementType="C" id="a10" x3="0.009294" y3="1.166167" z3="-1.847263"/>
<atom elementType="C" id="a11" x3="-0.983609" y3="0.371349" z3="-1.271325"/>
<atom elementType="C" id="a12" x3="-0.674005" y3="-0.931472" z3="-0.845902"/>
<atom elementType="C" id="a13" x3="1.2987" y3="0.665376" z3="-2.004688"/>
<atom elementType="C" id="a14" x3="1.608618" y3="-0.63236" z3="-1.588805"/>
<atom elementType="C" id="a15" x3="0.627277" y3="-1.432263" z3="-1.012556"/>
<atom elementType="H" id="a16" x3="-1.458496" y3="-1.584347" z3="-0.456366"/>
<atom elementType="H" id="a17" x3="0.859643" y3="-2.450875" z3="-0.693659"/>
<atom elementType="H" id="a18" x3="-0.227883" y3="2.182793" z3="-2.167461"/>
<atom elementType="H" id="a19" x3="-1.998728" y3="0.752472" z3="-1.148918"/>
<atom elementType="H" id="a20" x3="2.074405" y3="1.292473" z3="-2.449954"/>
<atom elementType="H" id="a21" x3="2.622658" y3="-1.018685" z3="-1.714742"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3207,.1237,1.5061;1.3138,1.274,1.1268;1.4198,-.1693,2.7467;-2.6826,.7572,1.284;-1.7846,-1.0436,2.1541;-2.8069,-.3284,1.8509;-3.7966,-.7522,2.123;1.968,.7263,2.0647;3.0086,1.0455,2.267;.0093,1.1662,-1.8473;-.9836,.3713,-1.2713;-.674,-.9315,-.8459;1.2987,.6654,-2.0047;1.6086,-.6324,-1.5888;.6273,-1.4323,-1.0126;-1.4585,-1.5843,-.4564;.8596,-2.4509,-.6937;-.2279,2.1828,-2.1675;-1.9987,.7525,-1.1489;2.0744,1.2925,-2.45;2.6227,-1.0187,-1.7147;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.31841" y3="0.119289" z3="1.508577"/>
<atom elementType="O" id="a2" x3="1.310808" y3="1.276078" z3="1.125422"/>
<atom elementType="O" id="a3" x3="1.422681" y3="-0.161785" z3="2.749772"/>
<atom elementType="O" id="a4" x3="-2.683583" y3="0.738839" z3="1.282048"/>
<atom elementType="O" id="a5" x3="-1.776415" y3="-1.053168" z3="2.160868"/>
<atom elementType="C" id="a6" x3="-2.802414" y3="-0.344788" z3="1.853943"/>
<atom elementType="H" id="a7" x3="-3.789967" y3="-0.772548" z3="2.127705"/>
<atom elementType="C" id="a8" x3="1.967221" y3="0.734077" z3="2.065069"/>
<atom elementType="H" id="a9" x3="3.006435" y3="1.058333" z3="2.266537"/>
<atom elementType="C" id="a10" x3="0.016176" y3="1.170032" z3="-1.852487"/>
<atom elementType="C" id="a11" x3="-0.982386" y3="0.38275" z3="-1.276488"/>
<atom elementType="C" id="a12" x3="-0.681331" y3="-0.920743" z3="-0.847223"/>
<atom elementType="C" id="a13" x3="1.303036" y3="0.661212" z3="-2.006223"/>
<atom elementType="C" id="a14" x3="1.604688" y3="-0.637006" z3="-1.586224"/>
<atom elementType="C" id="a15" x3="0.6174" y3="-1.429625" z3="-1.009875"/>
<atom elementType="H" id="a16" x3="-1.470749" y3="-1.56851" z3="-0.459184"/>
<atom elementType="H" id="a17" x3="0.843078" y3="-2.448867" z3="-0.688168"/>
<atom elementType="H" id="a18" x3="-0.21421" y3="2.187228" z3="-2.17584"/>
<atom elementType="H" id="a19" x3="-1.995391" y3="0.769977" z3="-1.15569"/>
<atom elementType="H" id="a20" x3="2.083142" y3="1.282571" z3="-2.451882"/>
<atom elementType="H" id="a21" x3="2.616695" y3="-1.029587" z3="-1.709086"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3184,.1193,1.5086;1.3108,1.2761,1.1254;1.4227,-.1618,2.7498;-2.6836,.7388,1.282;-1.7764,-1.0532,2.1609;-2.8024,-.3448,1.8539;-3.79,-.7725,2.1277;1.9672,.7341,2.0651;3.0064,1.0583,2.2665;.0162,1.17,-1.8525;-.9824,.3827,-1.2765;-.6813,-.9207,-.8472;1.303,.6612,-2.0062;1.6047,-.637,-1.5862;.6174,-1.4296,-1.0099;-1.4707,-1.5685,-.4592;.8431,-2.4489,-.6882;-.2142,2.1872,-2.1758;-1.9954,.77,-1.1557;2.0831,1.2826,-2.4519;2.6167,-1.0296,-1.7091;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.316075" y3="0.113836" z3="1.511112"/>
<atom elementType="O" id="a2" x3="1.308085" y3="1.276478" z3="1.123658"/>
<atom elementType="O" id="a3" x3="1.425618" y3="-0.155395" z3="2.752876"/>
<atom elementType="O" id="a4" x3="-2.683522" y3="0.72065" z3="1.27989"/>
<atom elementType="O" id="a5" x3="-1.768737" y3="-1.062891" z3="2.167957"/>
<atom elementType="C" id="a6" x3="-2.797773" y3="-0.360666" z3="1.857177"/>
<atom elementType="H" id="a7" x3="-3.783544" y3="-0.791374" z3="2.132726"/>
<atom elementType="C" id="a8" x3="1.966627" y3="0.740486" z3="2.065228"/>
<atom elementType="H" id="a9" x3="3.004427" y3="1.069736" z3="2.265839"/>
<atom elementType="C" id="a10" x3="0.022363" y3="1.173884" z3="-1.858572"/>
<atom elementType="C" id="a11" x3="-0.98148" y3="0.393911" z3="-1.282409"/>
<atom elementType="C" id="a12" x3="-0.688425" y3="-0.909766" z3="-0.848376"/>
<atom elementType="C" id="a13" x3="1.306943" y3="0.65759" z3="-2.007916"/>
<atom elementType="C" id="a14" x3="1.600918" y3="-0.640671" z3="-1.582908"/>
<atom elementType="C" id="a15" x3="0.608006" y3="-1.426175" z3="-1.00625"/>
<atom elementType="H" id="a16" x3="-1.482482" y3="-1.552664" z3="-0.461772"/>
<atom elementType="H" id="a17" x3="0.827411" y3="-2.445684" z3="-0.681032"/>
<atom elementType="H" id="a18" x3="-0.201682" y3="2.191284" z3="-2.185735"/>
<atom elementType="H" id="a19" x3="-1.992525" y3="0.786872" z3="-1.163702"/>
<atom elementType="H" id="a20" x3="2.09124" y3="1.273311" z3="-2.454085"/>
<atom elementType="H" id="a21" x3="2.61111" y3="-1.038994" z3="-1.702134"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3161,.1138,1.5111;1.3081,1.2765,1.1237;1.4256,-.1554,2.7529;-2.6835,.7207,1.2799;-1.7687,-1.0629,2.168;-2.7978,-.3607,1.8572;-3.7835,-.7914,2.1327;1.9666,.7405,2.0652;3.0044,1.0697,2.2658;.0224,1.1739,-1.8586;-.9815,.3939,-1.2824;-.6884,-.9098,-.8484;1.3069,.6576,-2.0079;1.6009,-.6407,-1.5829;.608,-1.4262,-1.0063;-1.4825,-1.5527,-.4618;.8274,-2.4457,-.681;-.2017,2.1913,-2.1857;-1.9925,.7869,-1.1637;2.0912,1.2733,-2.4541;2.6111,-1.039,-1.7021;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.314307" y3="0.109705" z3="1.513488"/>
<atom elementType="O" id="a2" x3="1.30378" y3="1.279661" z3="1.122397"/>
<atom elementType="O" id="a3" x3="1.428757" y3="-0.147458" z3="2.755033"/>
<atom elementType="O" id="a4" x3="-2.684767" y3="0.702398" z3="1.27901"/>
<atom elementType="O" id="a5" x3="-1.760767" y3="-1.072799" z3="2.174006"/>
<atom elementType="C" id="a6" x3="-2.793394" y3="-0.377128" z3="1.86063"/>
<atom elementType="H" id="a7" x3="-3.776919" y3="-0.811678" z3="2.138171"/>
<atom elementType="C" id="a8" x3="1.965277" y3="0.749259" z3="2.064957"/>
<atom elementType="H" id="a9" x3="3.001574" y3="1.083925" z3="2.264335"/>
<atom elementType="C" id="a10" x3="0.029974" y3="1.177613" z3="-1.862879"/>
<atom elementType="C" id="a11" x3="-0.979654" y3="0.405259" z3="-1.287021"/>
<atom elementType="C" id="a12" x3="-0.695579" y3="-0.899358" z3="-0.850046"/>
<atom elementType="C" id="a13" x3="1.311725" y3="0.653045" z3="-2.008915"/>
<atom elementType="C" id="a14" x3="1.597013" y3="-0.645887" z3="-1.580587"/>
<atom elementType="C" id="a15" x3="0.598009" y3="-1.424068" z3="-1.004297"/>
<atom elementType="H" id="a16" x3="-1.494737" y3="-1.536925" z3="-0.465222"/>
<atom elementType="H" id="a17" x3="0.810434" y3="-2.444376" z3="-0.676925"/>
<atom elementType="H" id="a18" x3="-0.186959" y3="2.195749" z3="-2.192558"/>
<atom elementType="H" id="a19" x3="-1.988411" y3="0.804542" z3="-1.169825"/>
<atom elementType="H" id="a20" x3="2.100506" y3="1.262983" z3="-2.455156"/>
<atom elementType="H" id="a21" x3="2.604945" y3="-1.050702" z3="-1.697023"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3143,.1097,1.5135;1.3038,1.2797,1.1224;1.4288,-.1475,2.755;-2.6848,.7024,1.279;-1.7608,-1.0728,2.174;-2.7934,-.3771,1.8606;-3.7769,-.8117,2.1382;1.9653,.7493,2.065;3.0016,1.0839,2.2643;.03,1.1776,-1.8629;-.9797,.4053,-1.287;-.6956,-.8994,-.85;1.3117,.653,-2.0089;1.597,-.6459,-1.5806;.598,-1.4241,-1.0043;-1.4947,-1.5369,-.4652;.8104,-2.4444,-.6769;-.187,2.1957,-2.1926;-1.9884,.8045,-1.1698;2.1005,1.263,-2.4552;2.6049,-1.0507,-1.697;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.312214" y3="0.103588" z3="1.515912"/>
<atom elementType="O" id="a2" x3="1.300409" y3="1.279493" z3="1.120342"/>
<atom elementType="O" id="a3" x3="1.431846" y3="-0.141709" z3="2.757705"/>
<atom elementType="O" id="a4" x3="-2.684102" y3="0.684521" z3="1.277337"/>
<atom elementType="O" id="a5" x3="-1.753575" y3="-1.082939" z3="2.180859"/>
<atom elementType="C" id="a6" x3="-2.788796" y3="-0.392681" z3="1.864193"/>
<atom elementType="H" id="a7" x3="-3.770756" y3="-0.829387" z3="2.143849"/>
<atom elementType="C" id="a8" x3="1.964398" y3="0.755191" z3="2.064596"/>
<atom elementType="H" id="a9" x3="2.999211" y3="1.095113" z3="2.262772"/>
<atom elementType="C" id="a10" x3="0.036083" y3="1.181385" z3="-1.869038"/>
<atom elementType="C" id="a11" x3="-0.978616" y3="0.416209" z3="-1.293155"/>
<atom elementType="C" id="a12" x3="-0.702363" y3="-0.888377" z3="-0.851269"/>
<atom elementType="C" id="a13" x3="1.315583" y3="0.649607" z3="-2.010399"/>
<atom elementType="C" id="a14" x3="1.593396" y3="-0.649165" z3="-1.576875"/>
<atom elementType="C" id="a15" x3="0.588933" y3="-1.420338" z3="-1.000383"/>
<atom elementType="H" id="a16" x3="-1.506049" y3="-1.521127" z3="-0.468011"/>
<atom elementType="H" id="a17" x3="0.795211" y3="-2.440744" z3="-0.669372"/>
<atom elementType="H" id="a18" x3="-0.174658" y3="2.199554" z3="-2.202628"/>
<atom elementType="H" id="a19" x3="-1.985423" y3="0.821088" z3="-1.178356"/>
<atom elementType="H" id="a20" x3="2.108445" y3="1.25395" z3="-2.45706"/>
<atom elementType="H" id="a21" x3="2.599539" y3="-1.059474" z3="-1.689448"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3122,.1036,1.5159;1.3004,1.2795,1.1203;1.4318,-.1417,2.7577;-2.6841,.6845,1.2773;-1.7536,-1.0829,2.1809;-2.7888,-.3927,1.8642;-3.7708,-.8294,2.1438;1.9644,.7552,2.0646;2.9992,1.0951,2.2628;.0361,1.1814,-1.869;-.9786,.4162,-1.2932;-.7024,-.8884,-.8513;1.3156,.6496,-2.0104;1.5934,-.6492,-1.5769;.5889,-1.4203,-1.0004;-1.506,-1.5211,-.468;.7952,-2.4407,-.6694;-.1747,2.1996,-2.2026;-1.9854,.8211,-1.1784;2.1084,1.2539,-2.4571;2.5995,-1.0595,-1.6894;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.311117" y3="0.100373" z3="1.517966"/>
<atom elementType="O" id="a2" x3="1.294318" y3="1.284936" z3="1.119385"/>
<atom elementType="O" id="a3" x3="1.435258" y3="-0.132822" z3="2.758586"/>
<atom elementType="O" id="a4" x3="-2.686283" y3="0.666603" z3="1.278051"/>
<atom elementType="O" id="a5" x3="-1.745613" y3="-1.093173" z3="2.185656"/>
<atom elementType="C" id="a6" x3="-2.784696" y3="-0.409338" z3="1.868068"/>
<atom elementType="H" id="a7" x3="-3.764071" y3="-0.850247" z3="2.15019"/>
<atom elementType="C" id="a8" x3="1.9622" y3="0.76578" z3="2.063579"/>
<atom elementType="H" id="a9" x3="2.995388" y3="1.111591" z3="2.260022"/>
<atom elementType="C" id="a10" x3="0.044899" y3="1.184907" z3="-1.87172"/>
<atom elementType="C" id="a11" x3="-0.975896" y3="0.427487" z3="-1.296703"/>
<atom elementType="C" id="a12" x3="-0.70937" y3="-0.878604" z3="-0.853468"/>
<atom elementType="C" id="a13" x3="1.321109" y3="0.644357" z3="-2.010584"/>
<atom elementType="C" id="a14" x3="1.589483" y3="-0.655533" z3="-1.57521"/>
<atom elementType="C" id="a15" x3="0.578634" y3="-1.41932" z3="-0.99981"/>
<atom elementType="H" id="a16" x3="-1.518474" y3="-1.505655" z3="-0.472377"/>
<atom elementType="H" id="a17" x3="0.777412" y3="-2.440909" z3="-0.667834"/>
<atom elementType="H" id="a18" x3="-0.158162" y3="2.204193" z3="-2.206684"/>
<atom elementType="H" id="a19" x3="-1.980142" y3="0.839081" z3="-1.183102"/>
<atom elementType="H" id="a20" x3="2.118634" y3="1.242874" z3="-2.456819"/>
<atom elementType="H" id="a21" x3="2.592991" y3="-1.072823" z3="-1.685621"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3111,.1004,1.518;1.2943,1.2849,1.1194;1.4353,-.1328,2.7586;-2.6863,.6666,1.2781;-1.7456,-1.0932,2.1857;-2.7847,-.4093,1.8681;-3.7641,-.8502,2.1502;1.9622,.7658,2.0636;2.9954,1.1116,2.26;.0449,1.1849,-1.8717;-.9759,.4275,-1.2967;-.7094,-.8786,-.8535;1.3211,.6444,-2.0106;1.5895,-.6555,-1.5752;.5786,-1.4193,-.9998;-1.5185,-1.5057,-.4724;.7774,-2.4409,-.6678;-.1582,2.2042,-2.2067;-1.9801,.8391,-1.1831;2.1186,1.2429,-2.4568;2.593,-1.0728,-1.6856;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.309084" y3="0.092972" z3="1.520104"/>
<atom elementType="O" id="a2" x3="1.2907" y3="1.283183" z3="1.116821"/>
<atom elementType="O" id="a3" x3="1.438493" y3="-0.128535" z3="2.760944"/>
<atom elementType="O" id="a4" x3="-2.684538" y3="0.649348" z3="1.276653"/>
<atom elementType="O" id="a5" x3="-1.739094" y3="-1.103847" z3="2.19223"/>
<atom elementType="C" id="a6" x3="-2.780097" y3="-0.424254" z3="1.871838"/>
<atom elementType="H" id="a7" x3="-3.758322" y3="-0.866132" z3="2.156353"/>
<atom elementType="C" id="a8" x3="1.961241" y3="0.770274" z3="2.062719"/>
<atom elementType="H" id="a9" x3="2.992871" y3="1.121522" z3="2.257719"/>
<atom elementType="C" id="a10" x3="0.050384" y3="1.188644" z3="-1.878564"/>
<atom elementType="C" id="a11" x3="-0.97502" y3="0.438118" z3="-1.303456"/>
<atom elementType="C" id="a12" x3="-0.715708" y3="-0.86741" z3="-0.854449"/>
<atom elementType="C" id="a13" x3="1.324573" y3="0.641469" z3="-2.012069"/>
<atom elementType="C" id="a14" x3="1.586111" y3="-0.657808" z3="-1.570646"/>
<atom elementType="C" id="a15" x3="0.570206" y3="-1.414792" z3="-0.994849"/>
<atom elementType="H" id="a16" x3="-1.529016" y3="-1.489877" z3="-0.474888"/>
<atom elementType="H" id="a17" x3="0.763248" y3="-2.436086" z3="-0.65858"/>
<atom elementType="H" id="a18" x3="-0.14696" y3="2.207569" z3="-2.218025"/>
<atom elementType="H" id="a19" x3="-1.977441" y3="0.85494" z3="-1.192788"/>
<atom elementType="H" id="a20" x3="2.125931" y3="1.234484" z3="-2.458823"/>
<atom elementType="H" id="a21" x3="2.588024" y3="-1.080025" z3="-1.676673"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3091,.093,1.5201;1.2907,1.2832,1.1168;1.4385,-.1285,2.7609;-2.6845,.6493,1.2767;-1.7391,-1.1038,2.1922;-2.7801,-.4243,1.8718;-3.7583,-.8661,2.1564;1.9612,.7703,2.0627;2.9929,1.1215,2.2577;.0504,1.1886,-1.8786;-.975,.4381,-1.3035;-.7157,-.8674,-.8544;1.3246,.6415,-2.0121;1.5861,-.6578,-1.5706;.5702,-1.4148,-.9948;-1.529,-1.4899,-.4749;.7632,-2.4361,-.6586;-.147,2.2076,-2.218;-1.9774,.8549,-1.1928;2.1259,1.2345,-2.4588;2.588,-1.08,-1.6767;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.308513" y3="0.090897" z3="1.52172"/>
<atom elementType="O" id="a2" x3="1.282938" y3="1.291215" z3="1.11639"/>
<atom elementType="O" id="a3" x3="1.442222" y3="-0.118463" z3="2.760631"/>
<atom elementType="O" id="a4" x3="-2.687613" y3="0.632286" z3="1.279062"/>
<atom elementType="O" id="a5" x3="-1.731094" y3="-1.11416" z3="2.195429"/>
<atom elementType="C" id="a6" x3="-2.776212" y3="-0.440689" z3="1.876044"/>
<atom elementType="H" id="a7" x3="-3.751495" y3="-0.887047" z3="2.163666"/>
<atom elementType="C" id="a8" x3="1.958223" y3="0.782989" z3="2.061213"/>
<atom elementType="H" id="a9" x3="2.988031" y3="1.14066" z3="2.254168"/>
<atom elementType="C" id="a10" x3="0.06033" y3="1.191794" z3="-1.879229"/>
<atom elementType="C" id="a11" x3="-0.971494" y3="0.448963" z3="-1.305794"/>
<atom elementType="C" id="a12" x3="-0.722586" y3="-0.858762" z3="-0.857458"/>
<atom elementType="C" id="a13" x3="1.330783" y3="0.635472" z3="-2.011238"/>
<atom elementType="C" id="a14" x3="1.582166" y3="-0.665493" z3="-1.56991"/>
<atom elementType="C" id="a15" x3="0.559611" y3="-1.415232" z3="-0.996181"/>
<atom elementType="H" id="a16" x3="-1.54159" y3="-1.475265" z3="-0.480579"/>
<atom elementType="H" id="a17" x3="0.744676" y3="-2.438201" z3="-0.660497"/>
<atom elementType="H" id="a18" x3="-0.1288" y3="2.212317" z3="-2.218588"/>
<atom elementType="H" id="a19" x3="-1.971103" y3="0.872777" z3="-1.195871"/>
<atom elementType="H" id="a20" x3="2.136953" y3="1.22282" z3="-2.456845"/>
<atom elementType="H" id="a21" x3="2.581071" y3="-1.095119" z3="-1.674561"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3085,.0909,1.5217;1.2829,1.2912,1.1164;1.4422,-.1185,2.7606;-2.6876,.6323,1.2791;-1.7311,-1.1142,2.1954;-2.7762,-.4407,1.876;-3.7515,-.887,2.1637;1.9582,.783,2.0612;2.988,1.1407,2.2542;.0603,1.1918,-1.8792;-.9715,.449,-1.3058;-.7226,-.8588,-.8575;1.3308,.6355,-2.0112;1.5822,-.6655,-1.5699;.5596,-1.4152,-.9962;-1.5416,-1.4753,-.4806;.7447,-2.4382,-.6605;-.1288,2.2123,-2.2186;-1.9711,.8728,-1.1959;2.137,1.2228,-2.4568;2.5811,-1.0951,-1.6746;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.307241" y3="0.082231" z3="1.523223"/>
<atom elementType="O" id="a2" x3="1.278107" y3="1.288186" z3="1.11312"/>
<atom elementType="O" id="a3" x3="1.445716" y3="-0.11637" z3="2.761414"/>
<atom elementType="O" id="a4" x3="-2.685833" y3="0.615558" z3="1.278885"/>
<atom elementType="O" id="a5" x3="-1.725569" y3="-1.125947" z3="2.201196"/>
<atom elementType="C" id="a6" x3="-2.772209" y3="-0.45543" z3="1.880351"/>
<atom elementType="H" id="a7" x3="-3.74658" y3="-0.901929" z3="2.170747"/>
<atom elementType="C" id="a8" x3="1.956831" y3="0.785685" z3="2.058811"/>
<atom elementType="H" id="a9" x3="2.985179" y3="1.148759" z3="2.24949"/>
<atom elementType="C" id="a10" x3="0.065647" y3="1.195687" z3="-1.886921"/>
<atom elementType="C" id="a11" x3="-0.970291" y3="0.459693" z3="-1.312947"/>
<atom elementType="C" id="a12" x3="-0.728158" y3="-0.846798" z3="-0.857575"/>
<atom elementType="C" id="a13" x3="1.334238" y3="0.63314" z3="-2.012824"/>
<atom elementType="C" id="a14" x3="1.579351" y3="-0.666653" z3="-1.564095"/>
<atom elementType="C" id="a15" x3="0.552124" y3="-1.409516" z3="-0.989404"/>
<atom elementType="H" id="a16" x3="-1.551064" y3="-1.45877" z3="-0.481934"/>
<atom elementType="H" id="a17" x3="0.731787" y3="-2.431705" z3="-0.648431"/>
<atom elementType="H" id="a18" x3="-0.118203" y3="2.215368" z3="-2.231674"/>
<atom elementType="H" id="a19" x3="-1.968145" y3="0.888548" z3="-1.206629"/>
<atom elementType="H" id="a20" x3="2.144006" y3="1.214799" z3="-2.459417"/>
<atom elementType="H" id="a21" x3="2.576808" y3="-1.100777" z3="-1.663814"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3072,.0822,1.5232;1.2781,1.2882,1.1131;1.4457,-.1164,2.7614;-2.6858,.6156,1.2789;-1.7256,-1.1259,2.2012;-2.7722,-.4554,1.8804;-3.7466,-.9019,2.1707;1.9568,.7857,2.0588;2.9852,1.1488,2.2495;.0656,1.1957,-1.8869;-.9703,.4597,-1.3129;-.7282,-.8468,-.8576;1.3342,.6331,-2.0128;1.5794,-.6667,-1.5641;.5521,-1.4095,-.9894;-1.5511,-1.4588,-.4819;.7318,-2.4317,-.6484;-.1182,2.2154,-2.2317;-1.9681,.8885,-1.2066;2.144,1.2148,-2.4594;2.5768,-1.1008,-1.6638;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.307121" y3="0.081333" z3="1.52508"/>
<atom elementType="O" id="a2" x3="1.268631" y3="1.298539" z3="1.113196"/>
<atom elementType="O" id="a3" x3="1.45004" y3="-0.104104" z3="2.760911"/>
<atom elementType="O" id="a4" x3="-2.68988" y3="0.599997" z3="1.283546"/>
<atom elementType="O" id="a5" x3="-1.717863" y3="-1.13573" z3="2.203658"/>
<atom elementType="C" id="a6" x3="-2.768761" y3="-0.470931" z3="1.885477"/>
<atom elementType="H" id="a7" x3="-3.739907" y3="-0.922228" z3="2.179285"/>
<atom elementType="C" id="a8" x3="1.953122" y3="0.800979" z3="2.057056"/>
<atom elementType="H" id="a9" x3="2.979481" y3="1.171122" z3="2.244865"/>
<atom elementType="C" id="a10" x3="0.076813" y3="1.198169" z3="-1.884963"/>
<atom elementType="C" id="a11" x3="-0.966101" y3="0.469453" z3="-1.31424"/>
<atom elementType="C" id="a12" x3="-0.734985" y3="-0.839996" z3="-0.862356"/>
<atom elementType="C" id="a13" x3="1.341329" y3="0.626434" z3="-2.010528"/>
<atom elementType="C" id="a14" x3="1.575552" y3="-0.675768" z3="-1.564736"/>
<atom elementType="C" id="a15" x3="0.541286" y3="-1.411856" z3="-0.993803"/>
<atom elementType="H" id="a16" x3="-1.56403" y3="-1.445941" z3="-0.490652"/>
<atom elementType="H" id="a17" x3="0.712529" y3="-2.436421" z3="-0.655624"/>
<atom elementType="H" id="a18" x3="-0.0983" y3="2.220099" z3="-2.227628"/>
<atom elementType="H" id="a19" x3="-1.961019" y3="0.905268" z3="-1.208237"/>
<atom elementType="H" id="a20" x3="2.156041" y3="1.202997" z3="-2.454747"/>
<atom elementType="H" id="a21" x3="2.569646" y3="-1.117658" z3="-1.663987"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3071,.0813,1.5251;1.2686,1.2985,1.1132;1.45,-.1041,2.7609;-2.6899,.6,1.2835;-1.7179,-1.1357,2.2037;-2.7688,-.4709,1.8855;-3.7399,-.9222,2.1793;1.9531,.801,2.0571;2.9795,1.1711,2.2449;.0768,1.1982,-1.885;-.9661,.4695,-1.3142;-.735,-.84,-.8624;1.3413,.6264,-2.0105;1.5756,-.6758,-1.5647;.5413,-1.4119,-.9938;-1.564,-1.4459,-.4907;.7125,-2.4364,-.6556;-.0983,2.2201,-2.2276;-1.961,.9053,-1.2082;2.156,1.203,-2.4547;2.5696,-1.1177,-1.664;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.307134" y3="0.07766" z3="1.523746"/>
<atom elementType="O" id="a2" x3="1.268704" y3="1.294399" z3="1.111936"/>
<atom elementType="O" id="a3" x3="1.450728" y3="-0.109526" z3="2.758938"/>
<atom elementType="O" id="a4" x3="-2.688177" y3="0.599532" z3="1.284082"/>
<atom elementType="O" id="a5" x3="-1.718556" y3="-1.13867" z3="2.202458"/>
<atom elementType="C" id="a6" x3="-2.768604" y3="-0.471898" z3="1.885336"/>
<atom elementType="H" id="a7" x3="-3.740401" y3="-0.92186" z3="2.178993"/>
<atom elementType="C" id="a8" x3="1.953504" y3="0.79619" z3="2.055463"/>
<atom elementType="H" id="a9" x3="2.979875" y3="1.166396" z3="2.243145"/>
<atom elementType="C" id="a10" x3="0.07527" y3="1.199064" z3="-1.88917"/>
<atom elementType="C" id="a11" x3="-0.966704" y3="0.470844" z3="-1.316553"/>
<atom elementType="C" id="a12" x3="-0.734603" y3="-0.836792" z3="-0.859625"/>
<atom elementType="C" id="a13" x3="1.340397" y3="0.627818" z3="-2.011961"/>
<atom elementType="C" id="a14" x3="1.575883" y3="-0.672847" z3="-1.561167"/>
<atom elementType="C" id="a15" x3="0.542266" y3="-1.408154" z3="-0.987929"/>
<atom elementType="H" id="a16" x3="-1.562912" y3="-1.442744" z3="-0.486297"/>
<atom elementType="H" id="a17" x3="0.714212" y3="-2.431325" z3="-0.645913"/>
<atom elementType="H" id="a18" x3="-0.100782" y3="2.219637" z3="-2.235356"/>
<atom elementType="H" id="a19" x3="-1.961883" y3="0.90649" z3="-1.212403"/>
<atom elementType="H" id="a20" x3="2.154872" y3="1.203454" z3="-2.45783"/>
<atom elementType="H" id="a21" x3="2.570546" y3="-1.113909" z3="-1.65832"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3071,.0777,1.5237;1.2687,1.2944,1.1119;1.4507,-.1095,2.7589;-2.6882,.5995,1.2841;-1.7186,-1.1387,2.2025;-2.7686,-.4719,1.8853;-3.7404,-.9219,2.179;1.9535,.7962,2.0555;2.9799,1.1664,2.2431;.0753,1.1991,-1.8892;-.9667,.4708,-1.3166;-.7346,-.8368,-.8596;1.3404,.6278,-2.012;1.5759,-.6728,-1.5612;.5423,-1.4082,-.9879;-1.5629,-1.4427,-.4863;.7142,-2.4313,-.6459;-.1008,2.2196,-2.2354;-1.9619,.9065,-1.2124;2.1549,1.2035,-2.4578;2.5705,-1.1139,-1.6583;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.306895" y3="0.075724" z3="1.52469"/>
<atom elementType="O" id="a2" x3="1.271514" y3="1.288077" z3="1.113867"/>
<atom elementType="O" id="a3" x3="1.452438" y3="-0.117094" z3="2.760328"/>
<atom elementType="O" id="a4" x3="-2.681844" y3="0.615256" z3="1.28651"/>
<atom elementType="O" id="a5" x3="-1.726774" y3="-1.13301" z3="2.200331"/>
<atom elementType="C" id="a6" x3="-2.771378" y3="-0.458156" z3="1.883177"/>
<atom elementType="H" id="a7" x3="-3.747149" y3="-0.903474" z3="2.170626"/>
<atom elementType="C" id="a8" x3="1.956006" y3="0.788329" z3="2.057302"/>
<atom elementType="H" id="a9" x3="2.982791" y3="1.15749" z3="2.244801"/>
<atom elementType="C" id="a10" x3="0.068018" y3="1.196038" z3="-1.887923"/>
<atom elementType="C" id="a11" x3="-0.970072" y3="0.462013" z3="-1.315444"/>
<atom elementType="C" id="a12" x3="-0.730054" y3="-0.844324" z3="-0.858691"/>
<atom elementType="C" id="a13" x3="1.336252" y3="0.632056" z3="-2.011684"/>
<atom elementType="C" id="a14" x3="1.57909" y3="-0.667466" z3="-1.56227"/>
<atom elementType="C" id="a15" x3="0.549894" y3="-1.408526" z3="-0.988709"/>
<atom elementType="H" id="a16" x3="-1.554815" y3="-1.455381" z3="-0.485676"/>
<atom elementType="H" id="a17" x3="0.727777" y3="-2.430822" z3="-0.647097"/>
<atom elementType="H" id="a18" x3="-0.113885" y3="2.215626" z3="-2.233996"/>
<atom elementType="H" id="a19" x3="-1.967689" y3="0.891843" z3="-1.210588"/>
<atom elementType="H" id="a20" x3="2.147208" y3="1.2126" z3="-2.457586"/>
<atom elementType="H" id="a21" x3="2.576068" y3="-1.103043" z3="-1.660399"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3069,.0757,1.5247;1.2715,1.2881,1.1139;1.4524,-.1171,2.7603;-2.6818,.6153,1.2865;-1.7268,-1.133,2.2003;-2.7714,-.4582,1.8832;-3.7471,-.9035,2.1706;1.956,.7883,2.0573;2.9828,1.1575,2.2448;.068,1.196,-1.8879;-.9701,.462,-1.3154;-.7301,-.8443,-.8587;1.3363,.6321,-2.0117;1.5791,-.6675,-1.5623;.5499,-1.4085,-.9887;-1.5548,-1.4554,-.4857;.7278,-2.4308,-.6471;-.1139,2.2156,-2.234;-1.9677,.8918,-1.2106;2.1472,1.2126,-2.4576;2.5761,-1.103,-1.6604;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.308904" y3="0.085268" z3="1.522009"/>
<atom elementType="O" id="a2" x3="1.277502" y3="1.290744" z3="1.115843"/>
<atom elementType="O" id="a3" x3="1.446077" y3="-0.120149" z3="2.757737"/>
<atom elementType="O" id="a4" x3="-2.686419" y3="0.626859" z3="1.284681"/>
<atom elementType="O" id="a5" x3="-1.729887" y3="-1.122284" z3="2.1955"/>
<atom elementType="C" id="a6" x3="-2.775062" y3="-0.44782" z3="1.878419"/>
<atom elementType="H" id="a7" x3="-3.750462" y3="-0.895404" z3="2.163705"/>
<atom elementType="C" id="a8" x3="1.956815" y3="0.784041" z3="2.058397"/>
<atom elementType="H" id="a9" x3="2.985652" y3="1.145687" z3="2.249144"/>
<atom elementType="C" id="a10" x3="0.063439" y3="1.193711" z3="-1.883351"/>
<atom elementType="C" id="a11" x3="-0.970007" y3="0.454623" z3="-1.308469"/>
<atom elementType="C" id="a12" x3="-0.724723" y3="-0.852293" z3="-0.856082"/>
<atom elementType="C" id="a13" x3="1.332897" y3="0.634137" z3="-2.01242"/>
<atom elementType="C" id="a14" x3="1.581245" y3="-0.665961" z3="-1.566433"/>
<atom elementType="C" id="a15" x3="0.556531" y3="-1.411899" z3="-0.991295"/>
<atom elementType="H" id="a16" x3="-1.545265" y3="-1.466166" z3="-0.478316"/>
<atom elementType="H" id="a17" x3="0.738978" y3="-2.43433" z3="-0.652554"/>
<atom elementType="H" id="a18" x3="-0.123244" y3="2.213604" z3="-2.225946"/>
<atom elementType="H" id="a19" x3="-1.968723" y3="0.881182" z3="-1.200866"/>
<atom elementType="H" id="a20" x3="2.140709" y3="1.218203" z3="-2.459397"/>
<atom elementType="H" id="a21" x3="2.579353" y3="-1.097994" z3="-1.668735"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3089,.0853,1.522;1.2775,1.2907,1.1158;1.4461,-.1201,2.7577;-2.6864,.6269,1.2847;-1.7299,-1.1223,2.1955;-2.7751,-.4478,1.8784;-3.7505,-.8954,2.1637;1.9568,.784,2.0584;2.9857,1.1457,2.2491;.0634,1.1937,-1.8834;-.97,.4546,-1.3085;-.7247,-.8523,-.8561;1.3329,.6341,-2.0124;1.5812,-.666,-1.5664;.5565,-1.4119,-.9913;-1.5453,-1.4662,-.4783;.739,-2.4343,-.6526;-.1232,2.2136,-2.2259;-1.9687,.8812,-1.2009;2.1407,1.2182,-2.4594;2.5794,-1.098,-1.6687;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.308841" y3="0.086431" z3="1.523667"/>
<atom elementType="O" id="a2" x3="1.282155" y3="1.285425" z3="1.113474"/>
<atom elementType="O" id="a3" x3="1.442402" y3="-0.118761" z3="2.762712"/>
<atom elementType="O" id="a4" x3="-2.686953" y3="0.626491" z3="1.278441"/>
<atom elementType="O" id="a5" x3="-1.730858" y3="-1.117138" z3="2.201487"/>
<atom elementType="C" id="a6" x3="-2.775962" y3="-0.444303" z3="1.879737"/>
<atom elementType="H" id="a7" x3="-3.75145" y3="-0.889091" z3="2.169046"/>
<atom elementType="C" id="a8" x3="1.958112" y3="0.780384" z3="2.059577"/>
<atom elementType="H" id="a9" x3="2.98819" y3="1.138457" z3="2.25031"/>
<atom elementType="C" id="a10" x3="0.061128" y3="1.193063" z3="-1.883636"/>
<atom elementType="C" id="a11" x3="-0.971735" y3="0.451591" z3="-1.310603"/>
<atom elementType="C" id="a12" x3="-0.723702" y3="-0.854402" z3="-0.858439"/>
<atom elementType="C" id="a13" x3="1.33189" y3="0.636361" z3="-2.011962"/>
<atom elementType="C" id="a14" x3="1.582547" y3="-0.663324" z3="-1.566676"/>
<atom elementType="C" id="a15" x3="0.558789" y3="-1.411417" z3="-0.992882"/>
<atom elementType="H" id="a16" x3="-1.543932" y3="-1.47019" z3="-0.483103"/>
<atom elementType="H" id="a17" x3="0.743005" y3="-2.433555" z3="-0.6542"/>
<atom elementType="H" id="a18" x3="-0.127325" y3="2.212688" z3="-2.226072"/>
<atom elementType="H" id="a19" x3="-1.971408" y3="0.875835" z3="-1.203122"/>
<atom elementType="H" id="a20" x3="2.138826" y3="1.222471" z3="-2.457844"/>
<atom elementType="H" id="a21" x3="2.581625" y3="-1.093259" z3="-1.668341"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3088,.0864,1.5237;1.2822,1.2854,1.1135;1.4424,-.1188,2.7627;-2.687,.6265,1.2784;-1.7309,-1.1171,2.2015;-2.776,-.4443,1.8797;-3.7515,-.8891,2.169;1.9581,.7804,2.0596;2.9882,1.1385,2.2503;.0611,1.1931,-1.8836;-.9717,.4516,-1.3106;-.7237,-.8544,-.8584;1.3319,.6364,-2.012;1.5825,-.6633,-1.5667;.5588,-1.4114,-.9929;-1.5439,-1.4702,-.4831;.743,-2.4336,-.6542;-.1273,2.2127,-2.2261;-1.9714,.8758,-1.2031;2.1388,1.2225,-2.4578;2.5816,-1.0933,-1.6683;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.310111" y3="0.087115" z3="1.522635"/>
<atom elementType="O" id="a2" x3="1.278196" y3="1.29012" z3="1.113972"/>
<atom elementType="O" id="a3" x3="1.442802" y3="-0.116711" z3="2.759905"/>
<atom elementType="O" id="a4" x3="-2.691317" y3="0.62024" z3="1.279194"/>
<atom elementType="O" id="a5" x3="-1.72903" y3="-1.121129" z3="2.198704"/>
<atom elementType="C" id="a6" x3="-2.776175" y3="-0.450638" z3="1.88024"/>
<atom elementType="H" id="a7" x3="-3.749744" y3="-0.896633" z3="2.174177"/>
<atom elementType="C" id="a8" x3="1.956018" y3="0.784399" z3="2.058255"/>
<atom elementType="H" id="a9" x3="2.98569" y3="1.143905" z3="2.248524"/>
<atom elementType="C" id="a10" x3="0.065404" y3="1.1945" z3="-1.883638"/>
<atom elementType="C" id="a11" x3="-0.968899" y3="0.455996" z3="-1.309465"/>
<atom elementType="C" id="a12" x3="-0.724681" y3="-0.851122" z3="-0.857028"/>
<atom elementType="C" id="a13" x3="1.334438" y3="0.634103" z3="-2.012675"/>
<atom elementType="C" id="a14" x3="1.581592" y3="-0.666333" z3="-1.567365"/>
<atom elementType="C" id="a15" x3="0.556178" y3="-1.4116" z3="-0.992684"/>
<atom elementType="H" id="a16" x3="-1.545999" y3="-1.464322" z3="-0.479893"/>
<atom elementType="H" id="a17" x3="0.737897" y3="-2.434256" z3="-0.654217"/>
<atom elementType="H" id="a18" x3="-0.12043" y3="2.214592" z3="-2.226106"/>
<atom elementType="H" id="a19" x3="-1.967437" y3="0.882965" z3="-1.201909"/>
<atom elementType="H" id="a20" x3="2.142778" y3="1.217756" z3="-2.459243"/>
<atom elementType="H" id="a21" x3="2.579333" y3="-1.099191" z3="-1.669813"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3101,.0871,1.5226;1.2782,1.2901,1.114;1.4428,-.1167,2.7599;-2.6913,.6202,1.2792;-1.729,-1.1211,2.1987;-2.7762,-.4506,1.8802;-3.7497,-.8966,2.1742;1.956,.7844,2.0583;2.9857,1.1439,2.2485;.0654,1.1945,-1.8836;-.9689,.456,-1.3095;-.7247,-.8511,-.857;1.3344,.6341,-2.0127;1.5816,-.6663,-1.5674;.5562,-1.4116,-.9927;-1.546,-1.4643,-.4799;.7379,-2.4343,-.6542;-.1204,2.2146,-2.2261;-1.9674,.883,-1.2019;2.1428,1.2178,-2.4592;2.5793,-1.0992,-1.6698;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.307457" y3="0.08211" z3="1.522979"/>
<atom elementType="O" id="a2" x3="1.27412" y3="1.293042" z3="1.113341"/>
<atom elementType="O" id="a3" x3="1.447148" y3="-0.112727" z3="2.759887"/>
<atom elementType="O" id="a4" x3="-2.688092" y3="0.609717" z3="1.28088"/>
<atom elementType="O" id="a5" x3="-1.722307" y3="-1.129823" z3="2.201594"/>
<atom elementType="C" id="a6" x3="-2.770963" y3="-0.460886" z3="1.883359"/>
<atom elementType="H" id="a7" x3="-3.743758" y3="-0.90801" z3="2.178074"/>
<atom elementType="C" id="a8" x3="1.955225" y3="0.791205" z3="2.057509"/>
<atom elementType="H" id="a9" x3="2.983024" y3="1.156417" z3="2.247064"/>
<atom elementType="C" id="a10" x3="0.069887" y3="1.196459" z3="-1.88608"/>
<atom elementType="C" id="a11" x3="-0.968975" y3="0.462768" z3="-1.3143"/>
<atom elementType="C" id="a12" x3="-0.730792" y3="-0.844579" z3="-0.860891"/>
<atom elementType="C" id="a13" x3="1.337277" y3="0.630901" z3="-2.011052"/>
<atom elementType="C" id="a14" x3="1.578419" y3="-0.669774" z3="-1.563433"/>
<atom elementType="C" id="a15" x3="0.548238" y3="-1.410443" z3="-0.991201"/>
<atom elementType="H" id="a16" x3="-1.556328" y3="-1.454513" z3="-0.487798"/>
<atom elementType="H" id="a17" x3="0.724607" y3="-2.433559" z3="-0.651293"/>
<atom elementType="H" id="a18" x3="-0.110697" y3="2.217046" z3="-2.229892"/>
<atom elementType="H" id="a19" x3="-1.965943" y3="0.893914" z3="-1.208891"/>
<atom elementType="H" id="a20" x3="2.149034" y3="1.210995" z3="-2.456073"/>
<atom elementType="H" id="a21" x3="2.574836" y3="-1.1065" z3="-1.662212"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3075,.0821,1.523;1.2741,1.293,1.1133;1.4471,-.1127,2.7599;-2.6881,.6097,1.2809;-1.7223,-1.1298,2.2016;-2.771,-.4609,1.8834;-3.7438,-.908,2.1781;1.9552,.7912,2.0575;2.983,1.1564,2.2471;.0699,1.1965,-1.8861;-.969,.4628,-1.3143;-.7308,-.8446,-.8609;1.3373,.6309,-2.0111;1.5784,-.6698,-1.5634;.5482,-1.4104,-.9912;-1.5563,-1.4545,-.4878;.7246,-2.4336,-.6513;-.1107,2.217,-2.2299;-1.9659,.8939,-1.2089;2.149,1.211,-2.4561;2.5748,-1.1065,-1.6622;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.307764" y3="0.078734" z3="1.524624"/>
<atom elementType="O" id="a2" x3="1.270297" y3="1.292282" z3="1.113251"/>
<atom elementType="O" id="a3" x3="1.450908" y3="-0.112418" z3="2.759545"/>
<atom elementType="O" id="a4" x3="-2.686689" y3="0.608654" z3="1.286719"/>
<atom elementType="O" id="a5" x3="-1.72289" y3="-1.134735" z3="2.200924"/>
<atom elementType="C" id="a6" x3="-2.7708" y3="-0.464547" z3="1.884043"/>
<atom elementType="H" id="a7" x3="-3.74425" y3="-0.913966" z3="2.173011"/>
<atom elementType="C" id="a8" x3="1.954599" y3="0.792857" z3="2.056432"/>
<atom elementType="H" id="a9" x3="2.981428" y3="1.16185" z3="2.244005"/>
<atom elementType="C" id="a10" x3="0.072091" y3="1.197288" z3="-1.887686"/>
<atom elementType="C" id="a11" x3="-0.9677" y3="0.465952" z3="-1.31487"/>
<atom elementType="C" id="a12" x3="-0.731941" y3="-0.841383" z3="-0.858632"/>
<atom elementType="C" id="a13" x3="1.338561" y3="0.629689" z3="-2.012052"/>
<atom elementType="C" id="a14" x3="1.577607" y3="-0.670688" z3="-1.562929"/>
<atom elementType="C" id="a15" x3="0.546399" y3="-1.40906" z3="-0.989386"/>
<atom elementType="H" id="a16" x3="-1.558169" y3="-1.449736" z3="-0.48452"/>
<atom elementType="H" id="a17" x3="0.721518" y3="-2.432071" z3="-0.648499"/>
<atom elementType="H" id="a18" x3="-0.107042" y3="2.217601" z3="-2.233061"/>
<atom elementType="H" id="a19" x3="-1.964038" y3="0.898735" z3="-1.209822"/>
<atom elementType="H" id="a20" x3="2.151126" y3="1.207932" z3="-2.458017"/>
<atom elementType="H" id="a21" x3="2.573251" y3="-1.10921" z3="-1.66151"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3078,.0787,1.5246;1.2703,1.2923,1.1133;1.4509,-.1124,2.7595;-2.6867,.6087,1.2867;-1.7229,-1.1347,2.2009;-2.7708,-.4645,1.884;-3.7443,-.914,2.173;1.9546,.7929,2.0564;2.9814,1.1619,2.244;.0721,1.1973,-1.8877;-.9677,.466,-1.3149;-.7319,-.8414,-.8586;1.3386,.6297,-2.0121;1.5776,-.6707,-1.5629;.5464,-1.4091,-.9894;-1.5582,-1.4497,-.4845;.7215,-2.4321,-.6485;-.107,2.2176,-2.2331;-1.964,.8987,-1.2098;2.1511,1.2079,-2.458;2.5733,-1.1092,-1.6615;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.307851" y3="0.083051" z3="1.523236"/>
<atom elementType="O" id="a2" x3="1.27587" y3="1.290827" z3="1.113715"/>
<atom elementType="O" id="a3" x3="1.447311" y3="-0.115368" z3="2.759909"/>
<atom elementType="O" id="a4" x3="-2.686891" y3="0.617859" z3="1.283498"/>
<atom elementType="O" id="a5" x3="-1.725914" y3="-1.126479" z3="2.199535"/>
<atom elementType="C" id="a6" x3="-2.772768" y3="-0.455027" z3="1.881292"/>
<atom elementType="H" id="a7" x3="-3.746964" y3="-0.903211" z3="2.169715"/>
<atom elementType="C" id="a8" x3="1.956402" y3="0.78789" z3="2.057745"/>
<atom elementType="H" id="a9" x3="2.9847" y3="1.151776" z3="2.247167"/>
<atom elementType="C" id="a10" x3="0.066897" y3="1.195231" z3="-1.884912"/>
<atom elementType="C" id="a11" x3="-0.969747" y3="0.459141" z3="-1.312071"/>
<atom elementType="C" id="a12" x3="-0.728352" y3="-0.847843" z3="-0.858756"/>
<atom elementType="C" id="a13" x3="1.335279" y3="0.63243" z3="-2.011416"/>
<atom elementType="C" id="a14" x3="1.579599" y3="-0.667895" z3="-1.564441"/>
<atom elementType="C" id="a15" x3="0.551762" y3="-1.410841" z3="-0.991001"/>
<atom elementType="H" id="a16" x3="-1.551848" y3="-1.459586" z3="-0.484059"/>
<atom elementType="H" id="a17" x3="0.730839" y3="-2.433597" z3="-0.651429"/>
<atom elementType="H" id="a18" x3="-0.116373" y3="2.215444" z3="-2.228405"/>
<atom elementType="H" id="a19" x3="-1.967568" y3="0.888147" z3="-1.205965"/>
<atom elementType="H" id="a20" x3="2.145319" y3="1.214328" z3="-2.457202"/>
<atom elementType="H" id="a21" x3="2.5768" y3="-1.102518" z3="-1.664584"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3079,.0831,1.5232;1.2759,1.2908,1.1137;1.4473,-.1154,2.7599;-2.6869,.6179,1.2835;-1.7259,-1.1265,2.1995;-2.7728,-.455,1.8813;-3.747,-.9032,2.1697;1.9564,.7879,2.0577;2.9847,1.1518,2.2472;.0669,1.1952,-1.8849;-.9697,.4591,-1.3121;-.7284,-.8478,-.8588;1.3353,.6324,-2.0114;1.5796,-.6679,-1.5644;.5518,-1.4108,-.991;-1.5518,-1.4596,-.4841;.7308,-2.4336,-.6514;-.1164,2.2154,-2.2284;-1.9676,.8881,-1.206;2.1453,1.2143,-2.4572;2.5768,-1.1025,-1.6646;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.309477" y3="0.085053" z3="1.523232"/>
<atom elementType="O" id="a2" x3="1.277314" y3="1.289504" z3="1.11405"/>
<atom elementType="O" id="a3" x3="1.444267" y3="-0.116813" z3="2.760446"/>
<atom elementType="O" id="a4" x3="-2.689345" y3="0.61906" z3="1.280089"/>
<atom elementType="O" id="a5" x3="-1.728357" y3="-1.12302" z3="2.200066"/>
<atom elementType="C" id="a6" x3="-2.775133" y3="-0.451847" z3="1.881228"/>
<atom elementType="H" id="a7" x3="-3.749146" y3="-0.897461" z3="2.174226"/>
<atom elementType="C" id="a8" x3="1.956053" y3="0.784989" z3="2.058427"/>
<atom elementType="H" id="a9" x3="2.985184" y3="1.146197" z3="2.248416"/>
<atom elementType="C" id="a10" x3="0.065816" y3="1.194673" z3="-1.884723"/>
<atom elementType="C" id="a11" x3="-0.9693" y3="0.45688" z3="-1.311231"/>
<atom elementType="C" id="a12" x3="-0.725866" y3="-0.849958" z3="-0.857681"/>
<atom elementType="C" id="a13" x3="1.334804" y3="0.63386" z3="-2.012497"/>
<atom elementType="C" id="a14" x3="1.581168" y3="-0.666336" z3="-1.566477"/>
<atom elementType="C" id="a15" x3="0.554971" y3="-1.410933" z3="-0.992313"/>
<atom elementType="H" id="a16" x3="-1.547918" y3="-1.462896" z3="-0.48174"/>
<atom elementType="H" id="a17" x3="0.736056" y3="-2.433535" z3="-0.653336"/>
<atom elementType="H" id="a18" x3="-0.119343" y3="2.214653" z3="-2.227895"/>
<atom elementType="H" id="a19" x3="-1.967728" y3="0.884209" z3="-1.204089"/>
<atom elementType="H" id="a20" x3="2.143655" y3="1.217089" z3="-2.458698"/>
<atom elementType="H" id="a21" x3="2.578826" y3="-1.099609" z3="-1.667926"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3095,.0851,1.5232;1.2773,1.2895,1.114;1.4443,-.1168,2.7604;-2.6893,.6191,1.2801;-1.7284,-1.123,2.2001;-2.7751,-.4518,1.8812;-3.7491,-.8975,2.1742;1.9561,.785,2.0584;2.9852,1.1462,2.2484;.0658,1.1947,-1.8847;-.9693,.4569,-1.3112;-.7259,-.85,-.8577;1.3348,.6339,-2.0125;1.5812,-.6663,-1.5665;.555,-1.4109,-.9923;-1.5479,-1.4629,-.4817;.7361,-2.4335,-.6533;-.1193,2.2147,-2.2279;-1.9677,.8842,-1.2041;2.1437,1.2171,-2.4587;2.5788,-1.0996,-1.6679;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.308155" y3="0.082916" z3="1.52334"/>
<atom elementType="O" id="a2" x3="1.275402" y3="1.290905" z3="1.113625"/>
<atom elementType="O" id="a3" x3="1.447053" y3="-0.115046" z3="2.759961"/>
<atom elementType="O" id="a4" x3="-2.687634" y3="0.616155" z3="1.282879"/>
<atom elementType="O" id="a5" x3="-1.725691" y3="-1.127047" z3="2.19997"/>
<atom elementType="C" id="a6" x3="-2.772882" y3="-0.456121" z3="1.881798"/>
<atom elementType="H" id="a7" x3="-3.746767" y3="-0.903863" z3="2.171954"/>
<atom elementType="C" id="a8" x3="1.95603" y3="0.788147" z3="2.057659"/>
<atom elementType="H" id="a9" x3="2.98431" y3="1.152137" z3="2.246974"/>
<atom elementType="C" id="a10" x3="0.067588" y3="1.195502" z3="-1.885343"/>
<atom elementType="C" id="a11" x3="-0.969332" y3="0.459867" z3="-1.312464"/>
<atom elementType="C" id="a12" x3="-0.728507" y3="-0.847154" z3="-0.858686"/>
<atom elementType="C" id="a13" x3="1.335775" y3="0.632269" z3="-2.011673"/>
<atom elementType="C" id="a14" x3="1.579577" y3="-0.66806" z3="-1.564535"/>
<atom elementType="C" id="a15" x3="0.551447" y3="-1.410567" z3="-0.99103"/>
<atom elementType="H" id="a16" x3="-1.552228" y3="-1.458559" z3="-0.483943"/>
<atom elementType="H" id="a17" x3="0.730208" y3="-2.433346" z3="-0.651356"/>
<atom elementType="H" id="a18" x3="-0.115321" y3="2.215704" z3="-2.229063"/>
<atom elementType="H" id="a19" x3="-1.96703" y3="0.889175" z3="-1.206388"/>
<atom elementType="H" id="a20" x3="2.146043" y3="1.21382" z3="-2.4575"/>
<atom elementType="H" id="a21" x3="2.576614" y3="-1.103074" z3="-1.664607"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3082,.0829,1.5233;1.2754,1.2909,1.1136;1.4471,-.115,2.76;-2.6876,.6162,1.2829;-1.7257,-1.127,2.2;-2.7729,-.4561,1.8818;-3.7468,-.9039,2.172;1.956,.7881,2.0577;2.9843,1.1521,2.247;.0676,1.1955,-1.8853;-.9693,.4599,-1.3125;-.7285,-.8472,-.8587;1.3358,.6323,-2.0117;1.5796,-.6681,-1.5645;.5514,-1.4106,-.991;-1.5522,-1.4586,-.4839;.7302,-2.4333,-.6514;-.1153,2.2157,-2.2291;-1.967,.8892,-1.2064;2.146,1.2138,-2.4575;2.5766,-1.1031,-1.6646;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.342592141496</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.342884838944</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343134344864</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343341723735</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343489323524</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343599874765</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343654154992</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343680963495</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343698057629</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343711689009</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343723957776</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343735434185</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343745800312</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343755859448</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343765184093</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343773169379</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343780242774</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343784527462</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343788478773</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343787156736</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343787454356</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343779788606</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343776089719</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343774179059</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343777608296</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343785002233</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343783449708</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343784239340</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343779199305</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343777890939</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343782323940</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343783554279</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343782145646</scalar>
</module>
<module cmlx:templateRef="loewdin">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">-0.110243 -0.094868 -0.098645 -0.155114 -0.096666 0.139675 0.015345 0.168005 0.022967 -0.007848 -0.007461 -0.001898 -0.007920 -0.019356 -0.013770 0.051749 0.043325 0.044121 0.051727 0.039035 0.037838</array>
</module>
<module cmlx:templateRef="mayer">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="21">17.6023 8.3386 8.3283 8.3239 8.3554 5.6432 0.9577 5.5962 0.9470 5.9975 6.0678 6.0724 5.9922 6.0258 6.0007 0.9445 0.9628 0.9622 0.9391 0.9709 0.9714</array>
<array dataType="xsd:double" dictRef="o:za" size="21">18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="21">0.3977 -0.3386 -0.3283 -0.3239 -0.3554 0.3568 0.0423 0.4038 0.0530 0.0025 -0.0678 -0.0724 0.0078 -0.0258 -0.0007 0.0555 0.0372 0.0378 0.0609 0.0291 0.0286</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5612 2.2120 2.2210 2.1789 2.1961 4.0011 0.9851 3.9376 0.9849 3.8662 3.8429 3.8442 3.8590 3.8692 3.8412 0.9868 0.9804 0.9801 0.9968 0.9819 0.9811</array>
<array dataType="xsd:double" dictRef="o:bva" size="21">2.5612 2.2120 2.2210 2.1789 2.1961 4.0011 0.9851 3.9376 0.9849 3.8662 3.8429 3.8442 3.8590 3.8692 3.8412 0.9868 0.9804 0.9801 0.9968 0.9819 0.9811</array>
<array dataType="xsd:double" dictRef="o:fa" size="21">-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</array>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="25">0.6005 0.5546 0.3166 0.6914 0.1004 0.1088 0.1010 1.4189 1.5093 1.6935 1.3154 0.9453 0.9515 1.3728 1.4044 0.9866 1.3203 0.9767 1.3598 0.9803 1.3749 0.9847 1.4033 0.9861 0.9867</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="25">0 1 0 2 0 3 0 4 0 10 0 11 1 2 1 7 2 7 3 5 4 5 5 6 7 8 9 10 9 12 9 17 10 11 10 18 11 14 11 15 12 13 12 19 13 14 13 20 14 16</matrix>
</module>
</module>
<module cmlx:templateRef="mullikenpopulation">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">0.397727 -0.338646 -0.328268 -0.323880 -0.355395 0.356769 0.042276 0.403757 0.053016 0.002510 -0.067848 -0.072382 0.007835 -0.025773 -0.000713 0.055516 0.037176 0.037840 0.060864 0.029052 0.028568</array>
</module>
</module>
<module cmlx:templateRef="orbitalenergies">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="239">0 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
<array dataType="xsd:double" dictRef="cc:occup" size="239">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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</array>
<array dataType="xsd:double" dictRef="cc:energy" size="239" units="nonsi:electronvolt">-523.7971 -523.6971 -523.6353 -522.8501 -282.3379 -281.9034 -279.2509 -279.1374 -279.0639 -278.9996 -278.9768 -278.9641 -96.5770 -60.9655 -60.2617 -59.5833 -31.0240 -30.4292 -27.9520 -27.5632 -24.2139 -21.1450 -21.1228 -17.2739 -17.1499 -17.1453 -16.8106 -15.0240 -14.5701 -14.1499 -13.9941 -13.3170 -13.2528 -13.0542 -13.0394 -12.8253 -12.1851 -12.1131 -11.1429 -10.8095 -10.0978 -10.0509 -10.0273 -9.7589 -9.3348 -9.2181 -8.8929 -8.6397 -8.3237 -7.9841 -7.9597 -7.3341 -7.1202 -3.5032 -0.6287 -0.4978 -0.1315 0.2936 1.1374 1.4701 1.8702 1.9593 2.3633 2.8847 3.1128 3.2578 3.7222 3.8581 4.1033 4.2449 4.6440 5.2676 7.3210 7.3446 7.4263 7.7721 7.8644 8.1559 8.5121 8.6291 9.1362 9.6038 10.3083 11.1863 11.4096 11.5521 12.3369 12.6917 12.7397 13.2846 13.4787 13.5679 13.9759 14.6622 14.7256 14.9539 15.2074 15.3699 15.6252 16.0099 16.2004 16.6072 16.6459 16.9828 17.4186 17.6232 17.8584 17.9510 18.4875 18.5422 18.6982 19.1934 19.5676 19.7076 20.2790 20.4597 21.1782 21.6768 22.0036 22.2870 22.4034 23.5507 24.4245 24.9754 25.4477 27.3914 27.6226 27.9267 28.7774 28.9964 29.4874 29.5620 30.0434 30.6246 31.3408 32.2432 32.5179 33.0037 33.9915 34.4611 34.7258 35.1093 35.6271 35.9233 36.0769 36.5594 36.7416 37.2405 37.8247 38.6685 40.5913 42.3708 43.1908 43.5400 44.3329 44.8539 45.2390 45.4482 45.6827 46.2610 47.0652 47.7891 47.8384 47.8547 47.9467 48.0623 48.1904 48.4504 48.9118 49.2385 50.0149 50.2571 53.0058 53.8536 53.9566 54.0185 54.1563 54.3047 54.7467 54.9596 56.5301 56.8530 57.9207 58.5037 59.2907 59.8314 60.9755 61.7170 62.4669 62.7704 62.9956 63.0804 63.1549 63.7703 63.9273 64.0912 64.3062 64.7078 64.8780 65.4030 65.7307 66.3961 69.5432 70.4702 71.1458 71.3481 71.4990 71.8656 71.9020 72.0760 73.2391 73.8716 74.4943 74.5391 75.0646 75.3270 75.6818 77.9967 78.1287 79.2516 80.3848 80.6507 81.5584 81.7178 82.3680 83.4751 85.1439 85.2915 85.6736 86.7638 88.5131 93.6112 94.5441 96.3749 97.6659 98.4177 99.1024 99.7923 1401.1662</array>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
<array dataType="xsd:double" dictRef="cc:frequency" size="63">0.00 0.00 0.00 0.00 0.00 0.00 -137.37 -19.69 39.27 55.14 80.21 87.95 99.18 127.59 169.28 209.89 303.62 343.07 362.99 405.94 412.18 417.46 484.58 615.86 616.24 703.29 722.17 825.04 835.08 872.17 883.18 1003.42 1006.15 1013.57 1030.77 1035.44 1058.47 1059.33 1063.01 1071.96 1167.37 1188.76 1192.83 1321.90 1323.67 1364.25 1402.95 1417.46 1452.56 1510.12 1517.16 1633.87 1665.55 1673.67 1700.23 3069.12 3090.53 3208.63 3218.87 3221.18 3231.12 3235.71 3244.02</array>
<matrix cols="63" dataType="xsd:double" dictRef="cc:displacement" rows="63">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.045042 -0.059881 -0.128783 0.115769 -0.191505 -0.105021 -0.074439 0.210138 0.294309 -0.327010 0.053889 0.136788 0.005295 0.059058 -0.097648 -0.097184 0.015349 0.076239 -0.003654 -0.152492 0.210759 -0.002707 0.029635 0.118639 -0.021233 0.084431 0.133235 0.009657 0.053160 0.095891 0.041694 0.096774 0.266142 0.051382 0.083979 0.250536 -0.028147 0.013747 -0.049208 -0.022693 0.006324 -0.061014 0.020575 0.039968 0.071752 0.068692 0.101669 0.322032 0.015580 0.033337 0.045237 0.005013 0.050121 0.089761 0.056094 0.111763 0.347795 -0.051643 -0.017116 -0.162467 -0.046290 -0.017996 -0.181023 0.009711 -0.029329 0.012354 -0.031668 0.016569 -0.043326 0.021588 0.091994 0.026753 -0.010101 -0.134070 -0.056733 0.051562 -0.055974 0.068832 0.024213 -0.111328 0.005435 0.034812 -0.135478 0.010193 -0.011399 0.084619 -0.015100 -0.023378 0.135078 -0.027346 0.127782 0.073622 -0.131587 0.012703 0.212283 -0.113809 -0.138333 0.199868 0.008667 0.092489 -0.076403 -0.036313 -0.054856 -0.090292 0.082279 -0.170545 0.046252 0.105264 -0.229022 0.295964 0.007054 -0.291207 0.033784 0.195142 0.248481 0.086932 -0.223189 0.043148 0.326932 -0.162815 0.181859 -0.181472 -0.055479 -0.082422 -0.207534 0.157319 -0.018230 -0.051780 0.013956 -0.009719 -0.118303 -0.089267 0.037060 -0.033888 -0.008713 0.066869 0.056146 -0.044665 -0.075929 0.046038 0.073618 -0.020966 0.095011 0.014502 -0.053400 0.182206 0.016580 0.021959 -0.079029 -0.082550 0.038323 -0.076913 -0.148418 -0.086082 0.001395 -0.198831 -0.019609 -0.007813 -0.089134 0.086251 0.070264 0.126198 -0.046924 0.085971 -0.108033 0.062643 0.160193 0.098755 0.130768 0.152256 0.216122 0.134314 0.050647 0.192129 0.211456 0.208233 0.375978 -0.168991 -0.055603 -0.362740 -0.047044 -0.073932 -0.145216 -0.099690 0.096921 -0.201729 0.093504 0.229229 0.169583 -0.069603 0.013049 -0.043252 -0.182517 0.128202 -0.025714 0.166720 -0.134893 -0.277124 -0.072718 0.069983 0.301184 -0.033656 -0.089566 -0.131133 -0.043150 -0.023954 0.105687 -0.026399 -0.056357 0.123629 0.005543 -0.004349 -0.220528 0.034141 0.017251 -0.355274 0.181027 0.000457 0.068066 0.150867 0.068954 0.140986 0.097195 0.055773 0.169546 0.152826 -0.072802 0.041211 0.099705 -0.080150 0.081550 0.072129 -0.016437 0.142338 0.072176 0.100880 0.204895 0.026023 -0.022356 0.169831 0.227582 0.006631 0.038846 0.165355 0.118274 0.147507 0.174896 -0.124564 -0.016167 0.079037 -0.136100 0.058112 0.052837 0.002615 -0.075926 0.046749 0.067454 0.075024 0.021741 -0.054752 -0.039494 0.047546 0.043382 0.029394 0.050111 -0.046910 -0.189357 0.051238 -0.011418 -0.093505 0.053414 -0.040932 -0.127129 0.020412 0.012921 0.058609 -0.001154 0.024967 0.130142 -0.135960 -0.029335 0.046425 -0.159002 -0.055070 -0.050314 -0.143160 -0.031782 0.032430 -0.094086 0.019629 0.232567 -0.075203 0.044845 0.319422 -0.099937 0.017278 0.218857 -0.154181 -0.047889 -0.027344 -0.086156 0.037393 0.294088 -0.149449 -0.046253 -0.016163 -0.184370 -0.089286 -0.173715 -0.076515 0.044186 0.322222 -0.041125 0.088562 0.477935 -0.009643 0.080426 -0.011063 0.158159 -0.112093 -0.128485 -0.065922 -0.106415 -0.121038 -0.259213 -0.205173 -0.187300 0.094769 0.093374 0.195293 -0.044326 -0.129079 0.035096 0.033733 -0.277359 0.122677 0.095036 -0.232612 -0.171285 0.180696 -0.468873 -0.232692 0.017981 0.031440 0.121407 0.004298 0.002752 0.045678 0.005540 -0.005656 0.009058 0.029912 0.052639 0.165618 0.028975 0.044065 0.128729 0.017146 0.014671 0.049175 -0.002493 -0.025248 -0.047024 0.019053 0.009645 0.023475 0.016886 0.037370 0.150442 -0.005292 -0.016809 0.012352 0.040270 0.075946 0.236643 0.039359 0.061246 0.166125 0.015668 0.073788 0.027316 0.075358 0.052604 0.184348 -0.035985 -0.154989 -0.007506 -0.102601 -0.056120 0.008279 0.055114 -0.050619 -0.138207 -0.010461 -0.123603 -0.116655 0.017788 -0.264816 -0.214402 0.031114 -0.113315 0.110272 0.052543 -0.223909 0.155211 -0.050443 -0.050155 -0.171745 -0.007526 0.009074 0.026970 0.020966 0.044763 0.152572 -0.068850 -0.074680 -0.248677 -0.040600 -0.038691 -0.113346 0.004670 0.021642 0.088768 0.053543 0.081555 0.295566 0.023897 0.049359 0.192414 -0.072789 -0.080138 -0.286101 0.001676 0.021221 0.071314 -0.103880 -0.123871 -0.426394 -0.054510 -0.056758 -0.176428 0.012708 -0.018513 0.055806 -0.071475 -0.021729 -0.069987 0.205947 0.056266 -0.001643 0.025343 0.008964 -0.226811 -0.090827 0.003327 -0.107316 -0.054772 -0.016546 -0.308179 -0.105195 -0.059262 -0.566410 0.082555 0.037283 -0.124154 0.111247 0.094548 -0.301965 -0.028448 0.032559 0.160315 -0.010654 0.036315 0.200278 -0.014139 0.019533 0.144297 -0.055619 0.005788 0.035386 -0.064710 -0.015297 -0.045254 -0.040538 -0.006062 0.018394 -0.002299 0.022817 0.175161 -0.045684 -0.019880 -0.039239 -0.024659 0.045962 0.220170 0.004462 0.052535 0.260220 -0.067501 -0.002424 -0.007303 -0.086517 -0.038418 -0.157269 0.005889 -0.038645 -0.076620 -0.051415 0.161568 0.126727 -0.126882 -0.132743 -0.153539 0.169886 -0.072559 -0.246078 0.032980 0.060850 0.205593 0.087662 0.082131 0.080298 0.065909 0.270973 0.270725 -0.128484 0.059792 0.105726 -0.205624 0.118277 0.336620 -0.003627 0.031967 0.117225 0.023082 0.051742 0.207791 0.027609 0.049947 0.201984 -0.035726 -0.003331 -0.031112 -0.038580 -0.013206 -0.066812 -0.001548 0.018276 0.067015 0.044693 0.065263 0.271922 0.001431 0.016285 0.053655 -0.005177 0.037033 0.143785 0.040189 0.068354 0.280693 -0.057833 -0.028265 -0.130728 -0.065726 -0.044856 -0.198719 -0.047978 0.051579 0.001743 0.074745 -0.129710 -0.211904 -0.351317 0.137913 0.042107 0.394139 -0.025306 0.139404 0.099284 -0.187700 -0.069329 0.179649 -0.121814 -0.108772 0.089022 -0.084917 -0.426121 -0.086660 -0.119560 -0.113925 -0.007740 -0.370618 -0.137661 0.010800 0.021478 0.085755 0.021125 0.029818 0.117534 0.017769 0.028740 0.107786 -0.007239 -0.000321 0.007077 -0.012284 -0.005259 -0.013337 0.003272 0.013889 0.054223 0.029723 0.035450 0.145901 0.001507 0.012769 0.051649 0.016021 0.028251 0.111142 0.029349 0.044049 0.143183 -0.015801 -0.012385 -0.036035 -0.026125 -0.022925 -0.077811 0.010131 -0.004199 0.004525 0.050771 -0.058241 -0.093946 -0.010405 -0.077296 -0.113403 -0.028526 0.052769 0.110567 0.000319 0.067411 0.124977 -0.032277 -0.059637 -0.139881 -0.068092 -0.286012 -0.613160 -0.075093 0.107692 0.085806 -0.253489 0.406685 0.434038 0.003824 -0.001555 -0.004558 0.003047 -0.000471 -0.001685 0.003465 -0.000843 -0.004977 0.004683 0.000182 0.000047 0.006124 0.001541 0.004984 0.004818 0.000492 -0.001869 0.004338 -0.006110 -0.012171 0.005489 0.001476 0.001232 0.003530 -0.002222 -0.007494 0.002570 0.002646 -0.005605 0.004936 0.001120 0.002669 0.008335 0.004547 0.015663 0.046239 -0.044052 -0.003175 -0.077199 0.182973 0.101017 -0.158035 0.089503 0.003014 -0.059385 0.075905 0.082024 -0.011114 0.080532 0.120636 -0.033435 -0.012911 -0.113576 -0.056985 -0.212531 -0.491531 0.008275 -0.096706 -0.134560 0.217966 -0.542179 -0.445983 0.000758 -0.004301 -0.016080 -0.000614 -0.002372 -0.008154 -0.002828 -0.004487 -0.018037 0.002943 -0.000075 -0.008449 0.006816 0.004169 0.009773 0.001799 -0.000202 -0.006997 -0.004812 -0.011329 -0.034840 0.000834 -0.001413 -0.011186 -0.001726 -0.006860 -0.024292 0.000252 0.002545 -0.007094 0.000848 0.000171 -0.012580 0.009465 0.006544 0.022798 0.119530 -0.017142 0.100990 -0.101027 -0.014985 -0.184952 -0.301682 -0.022433 -0.226998 -0.169754 0.036933 -0.090362 -0.038022 -0.042585 -0.258044 -0.021968 0.103576 0.095217 0.053507 0.242368 0.616501 -0.214515 0.060639 -0.078609 -0.311803 0.129404 0.186606 0.001796 -0.001791 -0.001272 0.006051 0.005177 0.023017 -0.002712 -0.002209 -0.016377 -0.000837 -0.003504 -0.016946 0.006778 0.008455 0.027708 -0.000383 0.005130 0.010325 -0.000960 0.008564 0.004883 0.002254 0.008622 0.023975 0.000130 -0.003202 -0.007532 0.013918 0.013126 0.061654 -0.006580 -0.010751 -0.045428 0.012501 0.013998 0.054487 -0.023796 -0.030993 0.012099 0.317639 0.155750 -0.019763 -0.038025 0.091095 -0.109851 0.001111 -0.019433 0.007165 -0.166158 -0.089495 -0.014041 -0.104299 0.005910 0.026034 -0.137225 0.121551 0.074701 0.145749 0.072226 0.008758 0.147358 -0.082357 0.196344 0.040947 0.048605 0.171048 -0.002659 -0.007131 -0.018560 -0.031568 -0.038730 -0.138581 -0.029174 -0.039302 -0.146060 -0.004887 -0.006024 -0.028774 0.039793 0.049330 0.171214 -0.060711 -0.078403 -0.281843 0.092472 0.111261 0.391865 0.090835 0.108173 0.389924 -0.006113 -0.008157 -0.043132 -0.065043 -0.087756 -0.322959 -0.010411 -0.013254 -0.052774 0.010161 0.016132 -0.009818 -0.176055 -0.092799 0.013179 0.034469 -0.048654 0.072139 -0.006613 0.013407 -0.002253 0.098999 0.058480 0.010721 0.059960 -0.003730 -0.014037 0.080911 -0.076631 -0.044394 -0.075546 -0.038728 -0.002579 -0.076113 0.053952 -0.115192 0.035097 0.045678 0.161891 0.005514 0.007005 0.032791 -0.048562 -0.060236 -0.207437 -0.043909 -0.053345 -0.191309 0.006454 0.011420 0.035845 0.035018 0.042080 0.157091 -0.095354 -0.118461 -0.426307 0.085824 0.101075 0.366319 0.082173 0.102826 0.373127 0.014474 0.022605 0.065138 -0.093606 -0.119017 -0.434414 0.019498 0.029005 0.094017 -0.006909 -0.001365 -0.001060 0.042496 0.017400 0.000132 0.004503 0.009503 -0.009930 0.021262 -0.010840 -0.010903 -0.027899 -0.018198 0.006132 -0.011017 -0.002097 0.001357 -0.022631 0.029937 0.002995 0.022554 0.008957 0.004323 0.021640 -0.004442 0.026731 -0.027002 -0.033326 -0.116927 0.053645 0.066555 0.237526 -0.020967 -0.030870 -0.093260 -0.023953 -0.024320 -0.099742 0.045857 0.064133 0.219355 -0.029990 -0.037232 -0.123158 -0.049466 -0.051338 -0.196054 -0.060184 -0.079081 -0.279425 -0.068290 -0.080252 -0.286852 0.106488 0.140417 0.472634 -0.054278 -0.061465 -0.241815 0.106650 0.143576 0.493686 0.131365 0.103971 -0.062001 -0.184375 -0.120853 0.024062 0.011303 -0.039923 0.070421 0.132041 -0.166118 0.066016 -0.517814 -0.262003 0.192082 -0.310054 -0.106375 0.072914 -0.508642 0.269325 -0.107436 -0.052534 -0.055945 0.019801 -0.055089 0.050805 -0.121074 0.001654 0.001712 0.011682 -0.004574 -0.007864 -0.017597 -0.006595 -0.006750 -0.010586 0.003640 0.003612 0.004814 -0.002654 0.000632 -0.007191 -0.001829 0.004932 0.013640 -0.000534 0.010881 0.037419 0.007219 0.013555 0.043354 0.003908 0.008648 0.039954 0.000947 -0.003694 0.015835 0.004663 0.006269 0.011180 -0.004865 -0.004997 -0.013175 0.000206 -0.000454 0.000320 0.000138 0.000888 -0.000936 -0.000518 -0.000243 0.000241 -0.002492 0.000820 0.003145 0.001314 -0.000762 0.001168 0.000216 0.000405 -0.000273 0.000863 -0.002914 -0.001496 -0.001357 -0.000071 -0.000520 -0.001363 -0.000357 0.000212 0.049048 0.247560 -0.083250 0.337784 -0.080079 -0.056816 0.020508 -0.175589 0.045727 -0.017574 0.178933 -0.044199 -0.341624 0.076534 0.051493 -0.046898 -0.243340 0.081746 -0.224353 0.080691 0.035019 0.224290 -0.184753 0.020794 -0.222840 0.188344 -0.018412 0.311502 -0.161438 -0.068653 0.234512 -0.081958 -0.024901 -0.320832 0.147214 0.038794 -0.001038 -0.000528 -0.000679 -0.000306 -0.002583 0.000125 0.002826 0.000053 0.001143 -0.001676 0.000089 0.000042 0.004019 0.000962 -0.002440 0.001273 0.000503 -0.000450 0.003111 -0.003076 0.001180 0.001233 0.000990 0.000672 0.000422 0.004107 0.000168 0.162633 -0.235221 0.029234 0.028854 -0.156584 0.037349 -0.265996 -0.180900 0.113143 0.270612 0.182320 -0.110641 -0.030739 0.158046 -0.038116 -0.165980 0.237334 -0.027714 -0.171732 -0.259236 0.160580 0.072092 0.288400 -0.085373 -0.072885 -0.285901 0.091425 0.121937 0.177264 -0.068491 0.182879 0.269193 -0.126156 -0.125998 -0.188888 0.074883 -0.000865 -0.000782 -0.000146 -0.000135 0.000523 0.000934 0.000096 0.000487 0.000641 0.001060 -0.000784 -0.000359 0.002431 0.004582 -0.001432 -0.001797 -0.001381 -0.000357 -0.001034 -0.003178 -0.003034 0.000869 -0.000157 0.000166 0.001827 -0.002363 -0.001030 -0.007310 -0.007777 -0.034585 -0.005349 -0.005550 -0.023867 -0.003198 -0.005445 -0.019821 -0.008743 -0.010868 -0.039857 -0.007523 -0.009702 -0.035172 -0.007056 -0.011852 -0.037106 0.080450 0.092584 0.362018 0.090546 0.103384 0.375744 0.090127 0.107803 0.386465 0.075619 0.109501 0.351606 0.085506 0.107593 0.406925 0.091351 0.119218 0.411315 -0.000561 -0.000339 0.000202 0.000344 -0.000016 0.000418 0.000158 0.000407 -0.000385 0.001562 0.000179 -0.002431 0.000065 0.000783 0.000199 0.001794 -0.000468 -0.000541 0.001261 0.001264 -0.000580 0.000845 0.000486 0.000153 0.000962 -0.000227 0.000561 -0.039440 -0.052503 -0.178202 0.039856 0.053719 0.185018 -0.041383 -0.052349 -0.183836 0.038708 0.049539 0.173667 -0.041080 -0.048951 -0.178994 0.041120 0.049279 0.177236 -0.065772 -0.083851 -0.299628 0.083050 0.099798 0.357700 -0.074617 -0.095495 -0.338259 0.071449 0.097853 0.323168 0.080086 0.103791 0.374814 -0.076018 -0.093987 -0.338736 0.010668 -0.017090 0.011009 0.074825 0.188121 -0.140708 0.049088 -0.111910 0.149936 0.259132 -0.298111 0.108882 0.023475 0.482117 -0.225731 -0.390528 -0.124273 0.091738 -0.343558 -0.194221 0.139921 -0.200402 -0.048547 -0.061218 -0.191464 -0.086029 -0.041483 -0.001095 -0.002102 0.001784 0.003186 -0.001339 -0.002251 0.001801 0.001668 0.001877 0.000229 -0.000957 0.003700 -0.001128 0.003334 0.004306 -0.001055 0.002984 0.006921 -0.003360 -0.002310 -0.018984 -0.010698 -0.010551 -0.043855 -0.002646 -0.004564 -0.007038 0.007962 0.005416 0.020659 -0.004729 -0.007754 -0.019706 -0.011621 -0.009689 -0.041765 0.005017 0.007399 0.001700 0.158954 0.353046 -0.286138 0.147335 -0.253305 0.341722 -0.116041 0.132703 -0.052259 -0.032824 -0.243436 0.106427 0.153111 0.066518 -0.043198 0.132683 0.105739 -0.053749 -0.384107 -0.112744 -0.097315 -0.382284 -0.126819 -0.073489 0.001589 -0.000292 -0.005832 -0.002802 0.007003 0.014417 -0.002605 -0.001814 0.013865 -0.002662 -0.003332 -0.016051 0.000080 -0.005221 -0.015331 0.002779 -0.000043 -0.002728 -0.026300 -0.039897 -0.112943 0.007593 0.002435 0.002899 0.015554 0.010736 0.029298 -0.029657 -0.026255 -0.120855 0.024201 0.033730 0.119204 0.025642 0.028635 0.101470 -0.000085 -0.000520 0.000021 0.000216 0.000780 -0.000571 0.000716 -0.000461 0.001877 0.001461 -0.002115 0.000494 0.001222 0.001320 0.000464 -0.002586 0.001732 -0.000025 -0.002376 -0.000262 -0.001640 -0.001368 0.000609 -0.001846 -0.000256 -0.000898 -0.003997 0.018292 0.021553 0.079755 0.004220 0.013282 0.039106 -0.004542 -0.007112 -0.036426 0.010000 0.009765 0.039752 -0.009362 -0.012187 -0.043077 -0.019180 -0.022070 -0.079951 0.060926 0.072734 0.268270 0.120649 0.148579 0.535678 -0.116057 -0.143265 -0.527165 -0.068486 -0.089248 -0.301398 -0.049824 -0.070287 -0.253299 0.061012 0.078673 0.277678 -0.000911 -0.000566 -0.000756 0.005289 0.007898 -0.007175 0.004349 -0.005992 0.010108 -0.005086 0.006367 -0.001882 0.001351 -0.005548 0.003599 0.005876 0.000457 -0.001725 0.005145 0.000962 -0.006871 -0.007987 -0.001709 -0.003083 -0.008896 -0.001121 -0.001296 -0.000987 0.004182 0.001623 -0.015652 -0.016082 -0.067708 -0.014143 -0.021474 -0.071254 0.013722 0.017706 0.066513 0.013889 0.018759 0.063816 0.000979 -0.005546 -0.001831 0.117965 0.125676 0.516780 0.012882 0.004603 0.031559 -0.000346 0.003153 -0.005097 0.105387 0.160075 0.486897 -0.086956 -0.118388 -0.430019 -0.091426 -0.114246 -0.423312 -0.000139 -0.000595 -0.000009 -0.000506 -0.000769 0.000780 0.000506 0.000270 0.000486 0.000759 -0.002460 -0.000151 0.002388 -0.000170 0.001134 -0.002744 0.004048 0.000808 -0.003632 -0.001394 -0.009821 0.000683 0.000194 -0.000839 -0.000822 0.003220 0.001608 0.003211 -0.003501 -0.004823 -0.000206 0.027236 0.088078 -0.008390 -0.016663 -0.093815 -0.004838 -0.011803 -0.086179 0.006275 0.021379 0.076327 0.003313 -0.005431 0.016745 0.138286 0.132152 0.528400 -0.034733 -0.038561 -0.091071 0.024106 0.013076 0.042684 -0.133206 -0.173340 -0.499222 0.102574 0.113795 0.401559 -0.095721 -0.120712 -0.364806 0.000345 0.000194 0.000328 -0.000229 -0.000285 0.000443 -0.000610 0.000430 -0.000720 0.001013 -0.001843 0.000310 -0.000390 0.000233 -0.000563 -0.001336 0.000976 0.000160 -0.000968 0.000100 0.001832 0.000787 -0.000391 0.000038 -0.000259 0.001190 0.002271 -0.025738 -0.008404 -0.105146 0.032834 0.003138 0.049723 -0.006008 0.002251 0.047432 -0.007034 0.000762 0.054195 0.031662 0.006791 0.057916 -0.027792 -0.002715 -0.104872 -0.071522 -0.062690 -0.228403 0.119656 0.172349 0.520778 0.119721 0.163231 0.519258 -0.042007 -0.113061 -0.278032 -0.071819 -0.075599 -0.242021 -0.054528 -0.111477 -0.315314 -0.000004 -0.000112 -0.000232 -0.000104 -0.000111 0.000211 -0.000150 0.000230 -0.000304 -0.001796 -0.000564 0.000523 0.002199 -0.000166 0.000348 -0.001609 0.001714 -0.000216 -0.001913 -0.000244 -0.003828 0.000099 -0.000113 0.000258 0.000070 -0.000021 0.000497 -0.064008 0.257917 -0.027769 0.252745 -0.077790 -0.026726 -0.187476 -0.178464 0.049486 -0.183852 -0.176423 0.065354 0.244914 -0.084991 -0.046887 -0.060636 0.263691 -0.015158 -0.122766 -0.123194 0.306676 -0.123670 0.193289 -0.267334 -0.115509 0.209880 -0.193441 0.244976 -0.101046 -0.059768 -0.147082 -0.151774 0.195525 0.261835 -0.071334 0.053591 0.000171 -0.000558 -0.001613 0.000149 0.002342 -0.001231 0.001329 -0.000812 0.004286 -0.005277 0.004994 0.002924 0.000593 -0.002167 0.004336 -0.000909 -0.003422 -0.008178 0.002224 0.016875 0.031250 0.000254 -0.001734 -0.001121 -0.002627 0.002714 0.003014 0.042445 -0.249032 0.063061 0.267862 -0.101599 -0.027605 0.197346 0.196739 -0.109927 -0.161418 -0.149151 0.076909 -0.229034 0.068646 0.033447 -0.091601 0.243845 -0.040304 0.198756 0.271487 -0.050889 -0.220621 0.238286 -0.047421 -0.053095 -0.296241 0.100454 0.276612 -0.181854 -0.007541 -0.200020 -0.142963 0.085843 -0.265636 0.030341 0.055261 -0.000022 -0.000257 0.000087 0.000041 -0.000246 0.000032 0.000138 -0.000023 -0.000295 0.000306 -0.001611 -0.000482 0.001260 -0.000300 0.000229 -0.001421 0.002864 0.001963 -0.002676 -0.003281 -0.011449 -0.000137 0.000645 0.000684 0.002101 -0.003328 -0.003165 -0.011679 -0.015716 -0.066106 -0.003917 0.014265 0.046378 -0.002552 -0.010377 -0.044332 0.024563 0.023623 0.074523 -0.023839 -0.019210 -0.071702 0.013542 0.014524 0.059404 0.089737 0.059517 0.299069 -0.087488 -0.103787 -0.364772 0.107887 0.113162 0.385570 -0.084228 -0.109477 -0.298303 -0.070697 -0.134026 -0.453970 0.084834 0.116449 0.436331 -0.000017 0.000245 0.000160 0.018521 -0.035346 -0.033794 0.018841 -0.035887 -0.034628 0.001693 0.006623 0.014800 0.001406 0.005236 0.013657 -0.005441 -0.025329 -0.058264 0.021410 0.107110 0.242928 -0.078650 0.145949 0.140456 0.340177 -0.625202 -0.602984 0.002143 0.000565 -0.000970 -0.002621 0.002459 0.000529 -0.000685 -0.003414 0.000688 -0.001529 -0.003922 0.000769 -0.003420 0.002480 0.001256 0.002187 0.001352 -0.001339 0.009177 -0.012479 0.004624 0.018751 0.005200 -0.004574 0.017300 0.004065 -0.003760 -0.001027 0.010826 -0.006507 0.006399 -0.011083 0.004723 -0.003811 0.006510 -0.007480 0.000024 -0.000056 -0.000078 -0.005358 0.010219 0.009898 -0.005684 0.010706 0.009710 0.004949 0.023151 0.051265 0.004841 0.019995 0.046964 -0.018730 -0.088563 -0.202125 0.075340 0.371266 0.845761 0.023093 -0.042916 -0.041000 -0.099856 0.183330 0.177195 0.004146 0.000694 -0.002157 -0.005825 0.007409 0.001694 -0.005192 -0.008511 0.002195 -0.003274 -0.005139 0.002545 -0.003588 0.004463 -0.000968 0.005534 -0.001871 0.000200 0.013605 -0.023542 0.015914 0.033432 0.002061 -0.014270 0.034718 0.008707 -0.003220 -0.000137 0.036408 -0.023793 0.003183 -0.014342 -0.000245 0.002707 0.026992 -0.004201 0.000215 0.000194 0.000377 -0.001222 0.000263 0.001242 -0.000918 0.001393 -0.001130 0.000681 -0.003016 -0.004240 -0.000644 -0.001573 -0.003882 0.001069 0.007671 0.016180 -0.005976 -0.028750 -0.064622 0.001762 -0.002958 -0.001531 -0.004808 0.009459 0.010478 0.072437 -0.002217 -0.015380 -0.061502 0.058390 -0.003021 -0.022571 -0.077566 0.029135 -0.051142 -0.104041 0.037472 -0.099723 0.069904 0.006191 0.060472 0.037844 -0.026834 0.132945 -0.257006 0.023976 0.512816 0.134617 -0.147217 0.521773 0.088434 -0.148999 -0.019892 0.244159 -0.079993 0.114559 -0.283698 0.070025 -0.058677 0.273431 -0.079317 0.000093 0.000162 0.000002 -0.000121 -0.000218 -0.000396 -0.000034 -0.000016 -0.000960 -0.000648 -0.000884 -0.000294 0.000509 -0.000566 -0.000750 -0.000315 0.001675 0.003219 -0.001805 -0.005630 -0.012967 -0.000423 0.000578 0.002166 0.002894 -0.005938 -0.003391 0.028763 -0.106032 0.019664 0.073572 0.044135 -0.020454 -0.088060 0.009191 0.009885 -0.082446 0.005422 0.018094 0.061343 0.043268 -0.027342 0.032159 -0.097756 0.022897 -0.366914 0.318280 0.048132 0.048313 -0.110038 -0.002538 0.056005 -0.104555 0.047595 0.161821 0.376684 -0.208060 -0.371538 0.293225 -0.009238 0.173015 0.433439 -0.156819 -0.000070 0.000048 0.000052 0.000027 0.000177 -0.000052 -0.000006 -0.000134 -0.000037 0.000695 0.000256 0.000382 -0.000059 0.000351 0.000308 0.000133 -0.000989 -0.002300 0.001198 0.001783 0.006652 0.000056 -0.000104 0.000057 -0.000108 0.000308 0.000105 0.017718 0.005666 -0.002537 -0.003339 -0.016877 0.003010 -0.010875 0.015432 -0.004230 -0.021092 0.020527 -0.000764 -0.010178 -0.031525 0.009142 0.026344 0.007278 -0.005189 -0.231857 0.251880 -0.005184 0.414126 0.083399 -0.131241 0.338030 0.069388 -0.108336 -0.071821 -0.275796 0.111741 -0.312025 0.322220 -0.022864 -0.125875 -0.461531 0.167616 -0.000022 0.000069 -0.000028 0.000101 0.000307 -0.000108 -0.000090 0.000051 -0.000007 -0.000114 0.000459 0.000167 -0.000391 0.000206 0.000010 0.000580 -0.001116 -0.000601 0.001188 -0.000643 0.002576 -0.000024 -0.000363 -0.000083 -0.000396 0.000453 0.000474 -0.046065 -0.012510 0.012999 -0.004487 0.009207 0.001406 -0.030503 0.036185 -0.006243 0.028502 -0.033433 0.002722 0.004039 -0.008690 0.001806 0.048016 0.011388 -0.012938 -0.298221 0.323477 -0.003592 0.497645 0.100540 -0.150508 -0.506230 -0.107097 0.150666 0.006512 0.054349 -0.031075 0.321403 -0.336643 0.024105 -0.012372 -0.065908 0.020392 0.000236 0.000121 0.000099 -0.000262 -0.000165 0.000193 -0.000467 0.000261 -0.000463 -0.000301 -0.001151 -0.000346 -0.000222 -0.000382 -0.000510 -0.000378 0.001596 0.003244 -0.001388 -0.002835 -0.007629 0.000103 -0.000248 0.000222 0.000187 -0.000295 0.000093 -0.024102 -0.005425 0.005265 0.019860 0.060885 -0.019497 0.029641 -0.024860 0.000034 -0.025491 0.014698 0.001801 -0.014755 -0.042638 0.015190 0.015829 -0.002655 -0.003354 0.289176 -0.296471 0.014217 0.146605 0.024565 -0.040656 -0.280967 -0.058341 0.088660 0.155376 0.567743 -0.223479 -0.200624 0.196102 -0.011804 -0.121780 -0.436561 0.153433 -0.000047 -0.000290 0.000217 0.060277 -0.014547 0.048792 -0.048491 -0.039407 0.014187 0.005753 0.004491 -0.002247 -0.031992 0.012128 -0.002833 0.023162 -0.005499 0.000184 0.121113 -0.210084 0.081897 -0.011226 0.020118 -0.027478 -0.029806 0.656824 -0.699086 0.000370 -0.000041 -0.000571 0.000328 -0.000011 0.000213 0.000077 0.000264 0.000173 -0.000280 -0.000525 0.000152 0.000059 0.000140 -0.000190 -0.000699 -0.000089 0.000242 0.001325 -0.000613 0.001242 0.001985 0.000327 -0.001603 -0.000133 0.000390 0.001852 0.000155 0.000466 -0.002417 -0.001709 0.001938 0.001629 0.000890 0.002855 -0.000373 0.000006 -0.000761 0.000481 0.018700 -0.005979 0.016601 -0.015215 -0.010492 0.002380 -0.022076 -0.013262 0.007774 0.119602 -0.045139 0.008969 -0.090644 0.019361 -0.000104 -0.449891 0.770004 -0.299437 -0.005223 0.005557 -0.008851 -0.011182 0.202898 -0.215587 -0.001366 0.000004 0.000217 -0.001026 -0.001478 -0.000198 0.000538 0.000490 0.001105 0.000233 0.000623 -0.000086 0.000127 0.000317 -0.000276 0.001059 -0.000308 -0.000033 -0.006349 0.002727 -0.010635 -0.000738 -0.000673 0.000181 0.005305 0.001528 -0.001981 0.002782 0.007921 0.006326 0.004816 -0.003995 0.000188 -0.001127 -0.004406 0.001123 -0.000017 -0.000031 0.000004 0.000015 0.000064 -0.000065 0.000006 -0.000065 0.000039 -0.000388 0.000064 0.000213 0.000624 0.000166 -0.000239 0.000283 -0.000839 0.000180 -0.006358 0.013506 -0.005157 0.000070 0.000030 -0.000006 0.000072 -0.000120 0.000150 0.058547 0.014902 -0.016712 0.012492 0.049236 -0.016487 -0.039910 0.044889 -0.003794 0.042965 -0.042379 0.002355 -0.016374 -0.058142 0.019753 -0.057876 -0.009933 0.015540 0.278874 -0.287261 0.013800 0.372951 0.078075 -0.107534 -0.367168 -0.074130 0.102791 -0.103735 -0.377733 0.137155 -0.281646 0.295302 -0.021281 0.102388 0.378677 -0.129425 -0.000150 -0.000728 -0.000380 -0.000726 0.001546 -0.003267 -0.002516 -0.001869 0.002453 -0.007213 -0.004898 0.004000 -0.010139 0.009171 -0.002222 0.022158 -0.007366 0.000198 -0.005410 0.053679 -0.025582 0.004913 0.001100 0.001412 0.005297 0.001709 0.000515 -0.300638 -0.058204 0.079026 0.075198 0.304224 -0.100158 0.233096 -0.242636 0.020410 0.229736 -0.231767 0.012876 0.083945 0.289464 -0.098271 -0.307722 -0.062068 0.086602 -0.215583 0.216216 -0.022957 0.207724 0.045516 -0.039118 0.169598 0.051285 -0.019420 -0.084875 -0.267255 0.074722 -0.171089 0.186808 -0.014851 -0.047794 -0.187382 0.046578 -0.001961 -0.001575 0.000493 -0.006785 0.014816 -0.018457 -0.009183 -0.012891 0.008863 -0.077707 -0.158437 0.077510 -0.172841 0.140325 -0.045792 0.345916 -0.036379 -0.016784 -0.032903 0.813059 -0.350793 0.026811 0.001424 0.013444 0.028631 0.024972 -0.013164 0.009710 0.001001 -0.002189 -0.001604 -0.008018 0.003300 -0.006410 0.005404 -0.001090 -0.008645 0.007082 -0.000239 -0.002247 -0.006850 0.002453 0.009498 0.002360 -0.003104 0.004438 -0.001251 0.012981 -0.013810 -0.002302 0.004202 -0.002234 -0.001994 0.001123 0.001050 0.005525 -0.011242 0.007518 -0.009483 0.001950 -0.000445 -0.000542 0.001872 0.003649 0.001445 0.000436 0.203636 -0.158278 0.279053 0.193204 0.241530 -0.144569 -0.011107 -0.023438 0.011344 -0.027712 0.012980 -0.003121 0.045439 0.003466 -0.005819 0.013087 0.081798 -0.037697 -0.508683 -0.091680 -0.186360 -0.558173 -0.334451 0.037805 -0.001728 -0.001219 -0.000358 0.000666 0.000558 -0.001276 0.003300 -0.001228 -0.000747 0.000767 -0.001327 0.000090 0.000496 0.001151 -0.000520 -0.003843 0.000526 0.000595 -0.002203 0.006314 0.002314 0.003006 0.002454 -0.000977 0.002176 0.000502 0.002691 0.001610 0.001736 0.003210 -0.002908 0.002298 -0.000295 -0.000284 0.000890 -0.001709 -0.000043 0.000121 0.000524 -0.000286 0.001209 -0.000818 0.000456 0.002209 -0.002746 0.001491 -0.000837 0.000017 0.001292 -0.000592 0.000344 -0.001498 0.001389 -0.001393 -0.000762 0.000189 0.002159 -0.000930 -0.004580 0.004207 -0.001349 0.006368 -0.006761 0.152521 0.031413 -0.042976 -0.065390 0.092690 -0.013647 -0.003787 -0.112475 0.031531 -0.007813 -0.111883 0.032891 -0.069485 0.089489 -0.009115 0.150065 0.037880 -0.045223 -0.269491 0.136795 0.023126 -0.500186 -0.092001 0.142594 -0.498533 -0.105214 0.141997 -0.169458 -0.212622 0.102964 -0.265733 0.126637 0.020707 -0.168060 -0.189528 0.089759 -0.000080 -0.000138 -0.000041 -0.000199 -0.000635 0.000441 -0.000481 -0.001708 0.001692 -0.000060 -0.002044 0.000508 -0.000377 0.000019 0.000307 0.000916 0.002009 -0.000902 0.002479 -0.000912 0.000364 0.001168 0.003421 -0.003080 0.001537 -0.004075 0.005137 -0.018385 0.098228 -0.024912 -0.088098 -0.116783 0.051974 0.135865 -0.063295 -0.012210 0.118876 -0.057116 -0.010372 -0.074693 -0.112448 0.048526 -0.036265 0.096338 -0.017067 -0.275308 0.382450 -0.043020 -0.005453 0.127021 -0.035502 -0.035500 0.119841 -0.024841 0.060770 0.474823 -0.151988 -0.250902 0.345040 -0.039714 0.059322 0.422860 -0.133716 0.000127 -0.002710 0.003530 -0.055113 0.113799 -0.148946 0.092265 0.205303 -0.162443 0.002028 0.014835 -0.008385 0.004703 0.003892 -0.000476 -0.001186 -0.020303 0.009548 -0.008636 -0.008597 0.004366 -0.049167 -0.442401 0.432901 -0.082766 0.459496 -0.522810 -0.020733 -0.008701 0.008399 0.008005 0.014077 -0.006753 0.001631 -0.010457 -0.002204 0.007533 0.015172 -0.005530 -0.008489 -0.028385 0.010877 0.006728 0.012867 -0.006313 -0.008662 0.005692 0.010388 -0.007694 0.012642 0.003940 0.033165 -0.000150 -0.013284 0.001739 -0.013160 0.001093 0.016741 0.005745 -0.010984 0.009663 0.040445 -0.016273 0.000008 0.000241 0.000239 0.002119 -0.004497 0.006779 -0.004989 -0.008906 0.006006 0.001448 -0.004115 0.002052 0.001575 -0.001119 0.000884 -0.001780 0.006717 -0.003812 0.002274 -0.002231 0.001573 0.002598 0.018711 -0.018074 0.004708 -0.016840 0.019036 0.053770 -0.146690 0.030619 0.001864 0.285973 -0.086394 0.158638 -0.256366 0.033455 -0.171454 0.275193 -0.038736 0.002911 -0.300659 0.084170 -0.050105 0.143690 -0.026913 -0.285761 0.192967 0.012804 -0.028175 0.174522 -0.042842 0.038928 -0.177904 0.044495 -0.167979 -0.288751 0.122691 0.301822 -0.201316 -0.011399 0.173358 0.273388 -0.115088 -0.000167 -0.000527 0.000114 -0.002653 0.004929 -0.007135 0.004678 0.008683 -0.006222 0.001762 0.012939 -0.006052 -0.000801 0.002789 -0.000862 0.000988 -0.021261 0.009301 -0.015771 0.011565 -0.003542 -0.001323 -0.018522 0.018744 -0.002411 0.017116 -0.019342 0.337914 0.063776 -0.095075 -0.162784 -0.121380 0.067133 0.193079 -0.025054 -0.032346 -0.226082 0.039072 0.039454 0.180632 0.142143 -0.081091 -0.325818 -0.084241 0.100016 -0.006321 0.206051 -0.065754 0.365161 0.050050 -0.097253 -0.359603 -0.086655 0.101706 -0.093210 0.215918 -0.034943 0.026431 -0.259377 0.067392 0.096431 -0.261287 0.050059 0.001163 -0.003174 -0.000304 0.011837 -0.002730 0.008014 -0.000955 -0.005138 0.009693 0.031238 0.372536 -0.166092 -0.058801 0.094530 -0.036759 0.055999 -0.630219 0.273211 -0.447897 0.348209 -0.110817 -0.005701 0.018303 -0.022242 -0.005832 -0.036056 0.027198 -0.011092 -0.001663 0.003248 0.006815 0.008872 0.003800 -0.008046 -0.004834 0.004353 0.006190 0.002883 -0.002795 -0.011462 -0.013771 0.006418 0.019478 0.008733 -0.007577 -0.008171 -0.002481 0.023675 -0.029545 -0.000779 0.008863 0.020551 0.005351 -0.004306 -0.003863 -0.012400 -0.048982 -0.001201 0.014607 -0.002003 -0.003813 0.018930 -0.002140 -0.000238 -0.000009 0.000034 0.000102 0.000043 -0.000015 0.000135 -0.000075 0.000069 -0.000138 -0.002698 0.001176 -0.000325 0.001046 -0.000373 0.078583 0.030798 -0.020617 -0.907743 -0.339066 0.230183 0.001722 0.000514 0.000422 -0.020604 -0.006008 -0.005200 -0.000076 -0.000029 0.000011 0.000041 -0.000101 -0.000118 0.000100 0.000144 -0.000160 0.000055 -0.000036 -0.000001 0.000030 0.000056 -0.000023 -0.000082 -0.000054 0.000016 -0.000483 -0.000755 0.000703 -0.000045 0.000482 -0.000046 0.000041 -0.000161 0.000131 0.000060 0.000409 0.000822 -0.000150 -0.000172 0.000130 -0.000100 0.000049 0.000057 0.000236 0.000059 0.000071 0.000909 -0.001289 0.001880 0.001023 0.002013 -0.001532 -0.000080 0.000033 -0.000033 -0.000261 0.000002 0.000001 0.001911 0.000454 -0.000384 -0.020159 -0.007174 0.005033 -0.082238 -0.024476 -0.020881 0.927237 0.275399 0.236817 -0.000041 -0.000031 0.000011 0.000016 -0.000058 -0.000065 0.000004 0.000066 -0.000080 0.000073 0.000040 -0.000003 0.000186 -0.000028 -0.000013 -0.000025 -0.000031 0.000009 -0.000080 -0.000066 0.000220 -0.000127 0.000346 -0.000044 0.000041 -0.000045 0.000073 0.000271 -0.000047 0.000182 -0.000652 -0.000515 0.000199 -0.002119 0.000569 0.000103 -0.000006 -0.000003 -0.000001 0.000005 0.000004 0.000002 -0.000013 -0.000017 -0.000002 0.000014 0.000002 -0.000049 -0.000021 0.000035 0.000064 0.000095 -0.000017 -0.000024 -0.000550 -0.000113 0.000148 0.000080 0.000034 -0.000008 -0.000690 -0.000213 -0.000161 -0.004093 0.017001 -0.003746 0.011497 -0.003289 -0.001350 -0.020257 -0.020407 0.009608 -0.020164 -0.017255 0.008853 0.048918 -0.016189 -0.006186 -0.012467 0.044538 -0.009479 0.248379 0.233410 -0.114328 0.140425 -0.527427 0.114148 0.054307 -0.202457 0.042981 -0.141701 0.044290 0.016953 0.234112 0.216733 -0.106815 -0.576470 0.183131 0.074692 -0.000014 -0.000014 -0.000004 0.000020 -0.000006 0.000034 0.000014 -0.000022 0.000013 0.000022 0.000062 -0.000055 -0.000069 0.000100 0.000107 0.000195 -0.000132 0.000013 -0.000812 -0.000152 0.000135 -0.000073 0.000033 -0.000052 0.000611 0.000212 0.000152 0.005509 -0.025394 0.005724 0.007434 0.000230 -0.001568 -0.036087 -0.035024 0.016838 0.028724 0.026228 -0.013110 -0.030944 0.007208 0.004776 -0.005551 0.032887 -0.007809 0.422529 0.396119 -0.194409 0.095208 -0.369310 0.080680 -0.078345 0.294117 -0.062559 -0.082268 0.023486 0.010472 -0.333574 -0.309923 0.152549 0.345252 -0.107148 -0.045496 0.000003 0.000004 -0.000006 -0.000029 0.000007 0.000001 -0.000015 -0.000006 0.000007 -0.000068 -0.000024 0.000164 0.000047 -0.000056 -0.000055 -0.000100 0.000127 -0.000012 0.000294 -0.000165 -0.000145 0.000119 0.000035 0.000004 -0.001085 -0.000326 -0.000325 0.014249 -0.052069 0.011114 -0.029182 0.009713 0.003124 0.023329 0.019744 -0.010112 0.012527 0.016433 -0.007059 0.036024 -0.013014 -0.004245 -0.007986 0.020268 -0.003784 -0.254352 -0.235866 0.116190 0.065377 -0.236885 0.050740 -0.162234 0.602054 -0.127646 0.352254 -0.111388 -0.041782 -0.170758 -0.163218 0.079367 -0.412411 0.131938 0.053115 0.000009 0.000006 -0.000009 0.000023 -0.000041 0.000040 0.000001 -0.000038 0.000031 -0.000038 -0.000069 0.000068 0.000067 -0.000088 -0.000073 -0.000132 0.000165 -0.000050 0.000337 -0.000036 -0.000034 -0.000077 0.000062 -0.000077 0.000640 0.000197 0.000174 -0.010071 0.035607 -0.007518 -0.007724 -0.001084 0.001933 0.033701 0.027501 -0.014419 0.011591 0.006488 -0.004162 -0.029987 0.006034 0.004910 -0.015098 0.055467 -0.011878 -0.352110 -0.324651 0.160573 0.162157 -0.609464 0.132000 0.108188 -0.399859 0.084589 0.080257 -0.021550 -0.010670 -0.107526 -0.095926 0.048076 0.318350 -0.097496 -0.042278 0.000016 0.000004 0.000014 -0.000049 -0.000039 0.000022 -0.000045 -0.000028 0.000004 0.000057 0.000005 -0.000182 -0.000023 -0.000022 -0.000029 -0.000041 -0.000085 0.000017 0.000507 0.000459 0.000029 0.000154 0.000083 -0.000014 -0.001374 -0.000354 -0.000385 -0.010977 0.024113 -0.004171 0.036837 -0.013137 -0.003700 0.005673 0.008286 -0.003422 0.043886 0.041601 -0.020450 0.035104 -0.013078 -0.004035 0.001722 -0.015857 0.004011 -0.077536 -0.075413 0.036579 -0.041823 0.166899 -0.036769 0.077871 -0.273710 0.057038 -0.425393 0.135702 0.050181 -0.489031 -0.456282 0.224260 -0.382782 0.123180 0.049042 0.000019 -0.000011 -0.000021 -0.000003 0.000017 -0.000018 0.000042 0.000034 0.000027 0.000028 -0.000028 -0.000231 0.000008 -0.000043 -0.000051 -0.000023 0.000013 -0.000076 0.000263 0.000369 0.000183 -0.000074 -0.000066 0.000036 0.000630 0.000171 0.000096 0.008414 -0.038053 0.008564 0.067549 -0.020590 -0.007887 0.017643 0.019684 -0.009011 -0.017757 -0.014504 0.007635 -0.012253 0.004301 0.001476 -0.004067 0.012494 -0.002524 -0.202707 -0.192432 0.094218 0.035365 -0.130897 0.028233 -0.107246 0.403689 -0.085751 -0.745798 0.234186 0.088967 0.179269 0.165197 -0.081570 0.128901 -0.041285 -0.016500</matrix>
</module>
</property>
<property dictRef="cc:irspectrum">
<module cmlx:templateRef="irspectrum">
<array dataType="xsd:integer" dictRef="cc:serial" size="55">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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="55">39.27 55.14 80.21 87.95 99.18 127.59 169.28 209.89 303.62 343.07 362.99 405.94 412.18 417.46 484.58 615.86 616.24 703.29 722.17 825.04 835.08 872.17 883.18 1003.42 1006.15 1013.57 1030.77 1035.44 1058.47 1059.33 1063.01 1071.96 1167.37 1188.76 1192.83 1321.90 1323.67 1364.25 1402.95 1417.46 1452.56 1510.12 1517.16 1633.87 1665.55 1673.67 1700.23 3069.12 3090.53 3208.63 3218.87 3221.18 3231.12 3235.71 3244.02</array>
<array dataType="xsd:double" dictRef="o:t2" size="55">0.000761 0.002180 0.000188 0.001792 0.000565 0.000872 0.001895 0.000832 0.000270 0.009960 0.012328 0.000686 0.000206 0.000061 0.005636 0.000033 0.000022 0.009631 0.000007 0.013833 0.002820 0.000069 0.000324 0.000042 0.000060 0.000004 0.000182 0.000016 0.000006 0.000006 0.000344 0.000277 0.000004 0.000009 0.000053 0.001428 0.005173 0.000001 0.000080 0.007226 0.005225 0.000407 0.000615 0.005933 0.000225 0.000077 0.006804 0.002051 0.001235 0.000002 0.000019 0.000053 0.000096 0.000074 0.000040</array>
<matrix cols="3" dataType="xsd:double" dictRef="cc:displacement" rows="55">-0.023532 0.010336 -0.010043 -0.000768 -0.008476 -0.045904 -0.010899 -0.008307 -0.000592 0.039781 -0.012075 0.008004 0.014963 -0.016364 -0.008557 -0.004089 0.003713 -0.029013 -0.019162 0.013574 0.036656 -0.025966 -0.006993 0.010442 0.009102 0.011195 -0.007871 0.062397 -0.045151 -0.063464 0.085574 0.030980 0.063603 -0.019683 -0.007841 0.015390 0.008242 0.002353 -0.011498 -0.007340 -0.002450 -0.001238 0.065677 0.036317 -0.001830 0.001422 0.000631 -0.005511 -0.000997 0.001708 0.004263 0.011791 0.022276 0.094844 0.001346 -0.001596 0.001733 -0.114005 -0.027974 0.007313 -0.037934 -0.011090 -0.035474 -0.001339 0.006298 -0.005217 0.001273 0.004961 0.017269 -0.000800 -0.000685 -0.006359 0.003595 -0.001191 -0.006771 -0.001877 0.000577 0.000085 -0.003801 0.000502 0.012919 0.000813 0.000831 -0.003766 0.002308 -0.000114 -0.000436 0.000928 0.000317 -0.002219 0.014931 0.000161 -0.010987 -0.004585 0.015287 -0.004742 0.001832 -0.000410 -0.000237 0.000847 -0.000791 0.002738 -0.001740 -0.001736 -0.006882 0.004601 0.018525 -0.032621 -0.057561 0.039056 -0.018279 0.000244 -0.000555 0.000857 0.006883 0.003140 0.004800 0.084720 0.002013 -0.006680 -0.063292 -0.015094 -0.031479 -0.019106 -0.006098 -0.002284 -0.004065 0.023749 -0.005895 -0.002408 -0.054870 0.054001 0.005784 0.001445 -0.013761 0.000965 -0.007300 0.004728 0.017480 -0.067813 0.043585 0.041471 0.012039 -0.013633 -0.031248 -0.009990 -0.012600 0.000987 0.000954 -0.000299 -0.002013 0.003796 0.000318 0.006946 -0.002009 -0.000581 -0.002544 0.009436 -0.000602 0.006786 0.003437 -0.004076 -0.002124 -0.000450 0.005970</matrix>
</module>
</property>
</propertyList>
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.308137" y3="0.082863" z3="1.523341"/>
<atom elementType="O" id="a2" x3="1.275339" y3="1.290945" z3="1.113618"/>
<atom elementType="O" id="a3" x3="1.447114" y3="-0.115006" z3="2.759939"/>
<atom elementType="O" id="a4" x3="-2.687633" y3="0.615978" z3="1.282882"/>
<atom elementType="O" id="a5" x3="-1.725604" y3="-1.127181" z3="2.199971"/>
<atom elementType="C" id="a6" x3="-2.772827" y3="-0.45629" z3="1.881831"/>
<atom elementType="H" id="a7" x3="-3.746687" y3="-0.904034" z3="2.172069"/>
<atom elementType="C" id="a8" x3="1.95602" y3="0.788219" z3="2.057633"/>
<atom elementType="H" id="a9" x3="2.984284" y3="1.152268" z3="2.246922"/>
<atom elementType="C" id="a10" x3="0.06766" y3="1.195537" z3="-1.885393"/>
<atom elementType="C" id="a11" x3="-0.969323" y3="0.459977" z3="-1.312537"/>
<atom elementType="C" id="a12" x3="-0.728588" y3="-0.847044" z3="-0.858708"/>
<atom elementType="C" id="a13" x3="1.335822" y3="0.63223" z3="-2.011656"/>
<atom elementType="C" id="a14" x3="1.579537" y3="-0.668097" z3="-1.56447"/>
<atom elementType="C" id="a15" x3="0.551342" y3="-1.410531" z3="-0.990985"/>
<atom elementType="H" id="a16" x3="-1.552361" y3="-1.458397" z3="-0.483997"/>
<atom elementType="H" id="a17" x3="0.730031" y3="-2.433312" z3="-0.651277"/>
<atom elementType="H" id="a18" x3="-0.115176" y3="2.21574" z3="-2.22915"/>
<atom elementType="H" id="a19" x3="-1.967002" y3="0.889339" z3="-1.206503"/>
<atom elementType="H" id="a20" x3="2.146138" y3="1.213723" z3="-2.457471"/>
<atom elementType="H" id="a21" x3="2.576554" y3="-1.103169" z3="-1.664489"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a19" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H6.2CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*1H;/q;-2;-1;+3/rC6H6.C2H2O4Pd/c1-2-4-6-5-3-1;3-1-4-7-5-2-6-7/h1-6H;1-2H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3081,.0829,1.5233;1.2753,1.2909,1.1136;1.4471,-.115,2.7599;-2.6876,.616,1.2829;-1.7256,-1.1272,2.2;-2.7728,-.4563,1.8818;-3.7467,-.904,2.1721;1.956,.7882,2.0576;2.9843,1.1523,2.2469;.0677,1.1955,-1.8854;-.9693,.46,-1.3125;-.7286,-.847,-.8587;1.3358,.6322,-2.0117;1.5795,-.6681,-1.5645;.5513,-1.4105,-.991;-1.5524,-1.4584,-.484;.73,-2.4333,-.6513;-.1152,2.2157,-2.2292;-1.967,.8893,-1.2065;2.1461,1.2137,-2.4575;2.5766,-1.1032,-1.6645;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-737.31805136</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">956.58519167</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1693.90324303</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-2959.43472178</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1265.53147876</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1389.62603022</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">652.30797886</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.13032199</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">52.999990712574</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">52.999990712574</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">105.999981425148</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-66.691991297462</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.748931742202</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-70.440923039664</scalar>
</list>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024540782</scalar>
</module>
<module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
<scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
<scalar dataType="xsd:double" dictRef="cc:totalmass">274.55</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-737.34259214</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.15050715</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.00923560</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-737.18001684</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01206815</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.15050715</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.16257530</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-737.18001684</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.17907264</scalar>
</module>
<module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.01651588</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01492886</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02030161</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05174635</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.17907264</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.05174635</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-737.23081899</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.11177315</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024527008</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024513934</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024498154</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024480367</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024457528</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024437774</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024424700</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024414238</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024405183</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024396370</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024388250</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024380626</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024373731</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024366338</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024359812</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024352409</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024346558</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024339017</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024334661</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024326884</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024324913</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024315079</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024320736</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024321132</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024326498</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024323992</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024322156</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024322476</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024319022</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024324512</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024320524</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024323000</scalar>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="239">0 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
<array dataType="xsd:double" dictRef="cc:occup" size="239">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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</array>
<array dataType="xsd:double" dictRef="cc:energy" size="239" units="nonsi:electronvolt">-523.7982 -523.6607 -523.5773 -522.7770 -282.3247 -281.8531 -279.2944 -279.1758 -279.1196 -279.0561 -279.0176 -278.9594 -96.5696 -60.9532 -60.2381 -59.5962 -30.9815 -30.3582 -27.9266 -27.5015 -24.2331 -21.1821 -21.1480 -17.2626 -17.2029 -17.1666 -16.7576 -15.0583 -14.5508 -14.0916 -13.9565 -13.3210 -13.2204 -13.1073 -13.0391 -12.7685 -12.2068 -12.1176 -11.1760 -10.7919 -10.1096 -10.0753 -9.9752 -9.7282 -9.3070 -9.1646 -8.8315 -8.6652 -8.4105 -8.0463 -7.9195 -7.3867 -7.0342 -3.4878 -0.6852 -0.5276 -0.1257 0.3326 1.1366 1.3983 1.8876 1.9779 2.4739 2.8437 3.1281 3.2167 3.7105 3.8130 4.1383 4.3545 4.6408 5.3695 7.2799 7.4098 7.4976 7.7766 7.8025 8.0029 8.4891 8.8874 9.2074 9.6404 10.2624 11.1054 11.5692 11.6462 12.3229 12.4079 12.8249 13.4052 13.5047 13.5557 13.7839 14.3360 14.6722 14.8031 15.3305 15.4103 15.5398 15.8819 16.2352 16.4980 16.6623 16.9826 17.3857 17.6841 17.8716 17.9768 18.3182 18.4825 18.6228 18.9609 19.4463 19.7054 20.3485 20.7691 21.2431 21.4856 21.9875 22.1263 22.6150 23.2017 24.3090 24.6949 26.9168 27.3804 27.5984 27.9638 28.7056 28.7660 29.4840 29.6776 30.0927 30.6874 31.2473 32.1967 32.6232 33.3631 33.9186 34.2869 34.9633 35.2184 35.2816 35.8452 36.3084 36.5001 36.8190 37.0021 37.3220 38.9663 41.0102 42.1203 43.4060 43.9108 44.3453 44.7771 45.1850 45.3282 45.6274 46.1120 47.0487 47.5587 47.7080 47.7959 47.9395 47.9689 48.2062 48.4527 48.9095 49.1397 49.7438 50.4185 53.0179 53.8213 53.8951 54.0575 54.1591 54.3159 54.6360 54.9511 56.5258 57.1566 57.9720 58.4896 59.1649 59.8665 60.9096 61.7603 62.3582 62.7484 62.9388 63.0398 63.3030 63.7979 63.9583 64.1077 64.4530 64.6208 64.8742 65.2842 65.7748 66.5740 69.4695 70.5113 71.1241 71.1890 71.5110 71.8148 71.9200 72.0137 73.5184 73.9704 74.4406 74.4732 75.0085 75.1796 75.7212 77.9149 78.1086 79.1437 80.5886 80.9255 81.5384 81.9149 82.4359 83.4594 85.0830 85.2873 85.6588 86.7551 88.4446 93.6315 94.4705 96.4118 97.6666 98.3946 99.1835 99.7237 1401.6896</array>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">0.391848 -0.338107 -0.327822 -0.324497 -0.358347 0.349608 0.041256 0.404620 0.051648 0.001103 -0.000638 -0.142331 0.007290 -0.024215 0.007214 0.064385 0.045242 0.032283 0.061242 0.029456 0.028763</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">-0.114171 -0.093438 -0.101576 -0.160531 -0.100811 0.135927 0.014864 0.169141 0.022423 -0.013495 0.005557 -0.009186 -0.004101 -0.023456 -0.002713 0.057483 0.047576 0.041032 0.052859 0.038374 0.038241</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="21">17.6082 8.3381 8.3278 8.3245 8.3583 5.6504 0.9587 5.5954 0.9484 5.9989 6.0006 6.1423 5.9927 6.0242 5.9928 0.9356 0.9548 0.9677 0.9388 0.9705 0.9712</array>
<array dataType="xsd:double" dictRef="o:za" size="21">18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="21">0.3918 -0.3381 -0.3278 -0.3245 -0.3583 0.3496 0.0413 0.4046 0.0516 0.0011 -0.0006 -0.1423 0.0073 -0.0242 0.0072 0.0644 0.0452 0.0323 0.0612 0.0295 0.0288</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5849 2.2151 2.2183 2.1782 2.1902 4.0178 0.9854 3.9387 0.9851 3.8672 3.8303 3.8717 3.8611 3.8740 3.8258 0.9848 0.9793 0.9815 0.9938 0.9813 0.9812</array>
<array dataType="xsd:double" dictRef="o:bva" size="21">2.5849 2.2151 2.2183 2.1782 2.1902 4.0178 0.9854 3.9387 0.9851 3.8672 3.8303 3.8717 3.8611 3.8740 3.8258 0.9848 0.9793 0.9815 0.9938 0.9813 0.9812</array>
<array dataType="xsd:double" dictRef="o:fa" size="21">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</array>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="24">0.6103 0.5398 0.3035 0.6912 0.1678 0.1016 1.4094 1.5200 1.7096 1.3108 0.9455 0.9516 1.3891 1.3963 0.9860 1.3255 0.9784 1.3265 0.9677 1.3778 0.9832 1.4070 0.9865 0.9845</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="24">0 1 0 2 0 3 0 4 0 11 1 2 1 7 2 7 3 5 4 5 5 6 7 8 9 10 9 12 9 17 10 11 10 18 11 14 11 15 12 13 12 19 13 14 13 20 14 16</matrix>
</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.024323031</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.343781878732</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">11.45907 -10.87619 0.58289 -2.60593 2.56150 -0.04443 -58.09375 57.36489 -0.72886</array>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.93433</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.37487</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
