<?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="-0.892637" y3="0.602405" z3="0.294379"/>
<atom elementType="O" id="a2" x3="0.959471" y3="1.472936" z3="0.392007"/>
<atom elementType="O" id="a3" x3="-0.200736" y3="1.582101" z3="2.255642"/>
<atom elementType="O" id="a4" x3="-3.59705" y3="0.900271" z3="-1.332066"/>
<atom elementType="O" id="a5" x3="-2.832082" y3="-0.214531" z3="0.415977"/>
<atom elementType="C" id="a6" x3="-3.69184" y3="-0.029012" z3="-0.41818"/>
<atom elementType="H" id="a7" x3="-4.612261" y3="-0.645281" z3="-0.421524"/>
<atom elementType="C" id="a8" x3="0.829986" y3="1.828964" z3="1.607663"/>
<atom elementType="H" id="a9" x3="1.681279" y3="2.374502" z3="2.068204"/>
<atom elementType="C" id="a10" x3="-0.309583" y3="0.972963" z3="-2.497096"/>
<atom elementType="C" id="a11" x3="-0.812315" y3="0.056849" z3="-1.568754"/>
<atom elementType="C" id="a12" x3="-1.302743" y3="-1.176569" z3="-2.013432"/>
<atom elementType="C" id="a13" x3="-0.333669" y3="0.672478" z3="-3.859492"/>
<atom elementType="C" id="a14" x3="-0.845858" y3="-0.546088" z3="-4.306135"/>
<atom elementType="C" id="a15" x3="-1.320183" y3="-1.472806" z3="-3.379222"/>
<atom elementType="H" id="a16" x3="-1.678523" y3="-1.915076" z3="-1.299353"/>
<atom elementType="H" id="a17" x3="-1.706354" y3="-2.438367" z3="-3.718438"/>
<atom elementType="H" id="a18" x3="0.102771" y3="1.924261" z3="-2.151943"/>
<atom elementType="H" id="a19" x3="-4.260027" y3="0.79188" z3="-2.027023"/>
<atom elementType="H" id="a20" x3="0.054861" y3="1.399065" z3="-4.578341"/>
<atom elementType="H" id="a21" x3="-0.862107" y3="-0.777877" z3="-5.373841"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" 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 a11" order="S"/>
<bond atomRefs2="a10 a18" 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 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.8926,.6024,.2944;.9595,1.4729,.392;-.2007,1.5821,2.2556;-3.597,.9003,-1.3321;-2.8321,-.2145,.416;-3.6918,-.029,-.4182;-4.6123,-.6453,-.4215;.83,1.829,1.6077;1.6813,2.3745,2.0682;-.3096,.973,-2.4971;-.8123,.0568,-1.5688;-1.3027,-1.1766,-2.0134;-.3337,.6725,-3.8595;-.8459,-.5461,-4.3061;-1.3202,-1.4728,-3.3792;-1.6785,-1.9151,-1.2994;-1.7064,-2.4384,-3.7184;.1028,1.9243,-2.1519;-4.26,.7919,-2.027;.0549,1.3991,-4.5783;-.8621,-.7779,-5.3738;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</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">qcits_Pd_benzene_CH_run_3_minim_F</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">925.5410941339 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">125</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">2.811e-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">qcits_Pd_benzene_CH_run_3_minim_F</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">915.5814557523 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">125</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">2.870e-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="input" id="initialization">
<module cmlx:templateRef="job">
<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="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOpt Freq pal8</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">maxiter 600</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters">2500</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter"/>
</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="-0.907841" y3="0.584247" z3="0.250669"/>
<atom elementType="O" id="a2" x3="0.933701" y3="1.475765" z3="0.360847"/>
<atom elementType="O" id="a3" x3="-0.232714" y3="1.555337" z3="2.222086"/>
<atom elementType="O" id="a4" x3="-3.780724" y3="1.068352" z3="-1.11302"/>
<atom elementType="O" id="a5" x3="-2.833513" y3="-0.270786" z3="0.375478"/>
<atom elementType="C" id="a6" x3="-3.760718" y3="0.002261" z3="-0.357613"/>
<atom elementType="H" id="a7" x3="-4.669333" y3="-0.631799" z3="-0.366141"/>
<atom elementType="C" id="a8" x3="0.798323" y3="1.816519" z3="1.580268"/>
<atom elementType="H" id="a9" x3="1.642507" y3="2.366716" z3="2.048462"/>
<atom elementType="C" id="a10" x3="-0.298029" y3="0.960765" z3="-2.535991"/>
<atom elementType="C" id="a11" x3="-0.801527" y3="0.040392" z3="-1.61197"/>
<atom elementType="C" id="a12" x3="-1.24591" y3="-1.210131" z3="-2.056995"/>
<atom elementType="C" id="a13" x3="-0.281707" y3="0.64833" z3="-3.895983"/>
<atom elementType="C" id="a14" x3="-0.748668" y3="-0.588024" z3="-4.343472"/>
<atom elementType="C" id="a15" x3="-1.21861" y3="-1.519894" z3="-3.419559"/>
<atom elementType="H" id="a16" x3="-1.607797" y3="-1.956663" z3="-1.344166"/>
<atom elementType="H" id="a17" x3="-1.562224" y3="-2.501672" z3="-3.758041"/>
<atom elementType="H" id="a18" x3="0.087528" y3="1.922639" z3="-2.18913"/>
<atom elementType="H" id="a19" x3="-4.519997" y3="1.053672" z3="-1.736132"/>
<atom elementType="H" id="a20" x3="0.107182" y3="1.377774" z3="-4.611843"/>
<atom elementType="H" id="a21" x3="-0.729529" y3="-0.830731" z3="-5.40872"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9078,.5842,.2507;.9337,1.4758,.3608;-.2327,1.5553,2.2221;-3.7807,1.0684,-1.113;-2.8335,-.2708,.3755;-3.7607,.0023,-.3576;-4.6693,-.6318,-.3661;.7983,1.8165,1.5803;1.6425,2.3667,2.0485;-.298,.9608,-2.536;-.8015,.0404,-1.612;-1.2459,-1.2101,-2.057;-.2817,.6483,-3.896;-.7487,-.588,-4.3435;-1.2186,-1.5199,-3.4196;-1.6078,-1.9567,-1.3442;-1.5622,-2.5017,-3.758;.0875,1.9226,-2.1891;-4.52,1.0537,-1.7361;.1072,1.3778,-4.6118;-.7295,-.8307,-5.4087;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.917512" y3="0.584692" z3="0.231168"/>
<atom elementType="O" id="a2" x3="0.910866" y3="1.503637" z3="0.3355"/>
<atom elementType="O" id="a3" x3="-0.238856" y3="1.540497" z3="2.20851"/>
<atom elementType="O" id="a4" x3="-3.827073" y3="1.087751" z3="-1.023769"/>
<atom elementType="O" id="a5" x3="-2.822167" y3="-0.312374" z3="0.363422"/>
<atom elementType="C" id="a6" x3="-3.778004" y3="-0.010585" z3="-0.316632"/>
<atom elementType="H" id="a7" x3="-4.674887" y3="-0.661214" z3="-0.340431"/>
<atom elementType="C" id="a8" x3="0.781266" y3="1.827308" z3="1.560103"/>
<atom elementType="H" id="a9" x3="1.621406" y3="2.384135" z3="2.027821"/>
<atom elementType="C" id="a10" x3="-0.278334" y3="0.95766" z3="-2.551122"/>
<atom elementType="C" id="a11" x3="-0.814851" y3="0.049123" z3="-1.633329"/>
<atom elementType="C" id="a12" x3="-1.273477" y3="-1.194815" z3="-2.080571"/>
<atom elementType="C" id="a13" x3="-0.2297" y3="0.633303" z3="-3.907462"/>
<atom elementType="C" id="a14" x3="-0.699808" y3="-0.601261" z3="-4.356674"/>
<atom elementType="C" id="a15" x3="-1.211667" y3="-1.51703" z3="-3.439134"/>
<atom elementType="H" id="a16" x3="-1.666179" y3="-1.929107" z3="-1.37133"/>
<atom elementType="H" id="a17" x3="-1.560774" y3="-2.496285" z3="-3.778839"/>
<atom elementType="H" id="a18" x3="0.118506" y3="1.913719" z3="-2.200799"/>
<atom elementType="H" id="a19" x3="-4.603145" y3="1.106992" z3="-1.600066"/>
<atom elementType="H" id="a20" x3="0.18958" y3="1.350548" z3="-4.618465"/>
<atom elementType="H" id="a21" x3="-0.654791" y3="-0.853628" z3="-5.418868"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.928005" y3="0.571859" z3="0.21047"/>
<atom elementType="O" id="a2" x3="0.897364" y3="1.498221" z3="0.310601"/>
<atom elementType="O" id="a3" x3="-0.251279" y3="1.53487" z3="2.184322"/>
<atom elementType="O" id="a4" x3="-3.873111" y3="1.111941" z3="-0.946547"/>
<atom elementType="O" id="a5" x3="-2.823293" y3="-0.340438" z3="0.34832"/>
<atom elementType="C" id="a6" x3="-3.80504" y3="-0.009273" z3="-0.275791"/>
<atom elementType="H" id="a7" x3="-4.70584" y3="-0.654887" z3="-0.28863"/>
<atom elementType="C" id="a8" x3="0.767016" y3="1.824703" z3="1.534185"/>
<atom elementType="H" id="a9" x3="1.605446" y3="2.385411" z3="2.000431"/>
<atom elementType="C" id="a10" x3="-0.278576" y3="0.96147" z3="-2.569783"/>
<atom elementType="C" id="a11" x3="-0.840406" y3="0.059043" z3="-1.660205"/>
<atom elementType="C" id="a12" x3="-1.287282" y3="-1.188113" z3="-2.109155"/>
<atom elementType="C" id="a13" x3="-0.18588" y3="0.622849" z3="-3.920201"/>
<atom elementType="C" id="a14" x3="-0.635263" y3="-0.619082" z3="-4.370123"/>
<atom elementType="C" id="a15" x3="-1.177198" y3="-1.525317" z3="-3.461077"/>
<atom elementType="H" id="a16" x3="-1.69868" y3="-1.915975" z3="-1.404517"/>
<atom elementType="H" id="a17" x3="-1.511065" y3="-2.509671" z3="-3.801062"/>
<atom elementType="H" id="a18" x3="0.110976" y3="1.919156" z3="-2.215981"/>
<atom elementType="H" id="a19" x3="-4.710742" y3="1.186493" z3="-1.423903"/>
<atom elementType="H" id="a20" x3="0.253907" y3="1.333613" z3="-4.625286"/>
<atom elementType="H" id="a21" x3="-0.552646" y3="-0.883805" z3="-5.427036"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.92954" y3="0.57214" z3="0.202414"/>
<atom elementType="O" id="a2" x3="0.886896" y3="1.516588" z3="0.307773"/>
<atom elementType="O" id="a3" x3="-0.26049" y3="1.527271" z3="2.182533"/>
<atom elementType="O" id="a4" x3="-3.877545" y3="1.115746" z3="-0.925013"/>
<atom elementType="O" id="a5" x3="-2.814449" y3="-0.358982" z3="0.3328"/>
<atom elementType="C" id="a6" x3="-3.806078" y3="-0.013882" z3="-0.26814"/>
<atom elementType="H" id="a7" x3="-4.709314" y3="-0.655704" z3="-0.278204"/>
<atom elementType="C" id="a8" x3="0.754023" y3="1.832961" z3="1.533566"/>
<atom elementType="H" id="a9" x3="1.58736" y3="2.397917" z3="2.003734"/>
<atom elementType="C" id="a10" x3="-0.262118" y3="0.954412" z3="-2.57497"/>
<atom elementType="C" id="a11" x3="-0.830772" y3="0.05564" z3="-1.666415"/>
<atom elementType="C" id="a12" x3="-1.28461" y3="-1.189007" z3="-2.115787"/>
<atom elementType="C" id="a13" x3="-0.169709" y3="0.615198" z3="-3.925152"/>
<atom elementType="C" id="a14" x3="-0.62731" y3="-0.623403" z3="-4.375956"/>
<atom elementType="C" id="a15" x3="-1.177414" y3="-1.525751" z3="-3.468098"/>
<atom elementType="H" id="a16" x3="-1.709481" y3="-1.910971" z3="-1.413104"/>
<atom elementType="H" id="a17" x3="-1.521849" y3="-2.506021" z3="-3.809506"/>
<atom elementType="H" id="a18" x3="0.126145" y3="1.912757" z3="-2.221801"/>
<atom elementType="H" id="a19" x3="-4.731376" y3="1.210343" z3="-1.368785"/>
<atom elementType="H" id="a20" x3="0.273307" y3="1.324169" z3="-4.629979"/>
<atom elementType="H" id="a21" x3="-0.545279" y3="-0.888353" z3="-5.432876"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9295,.5721,.2024;.8869,1.5166,.3078;-.2605,1.5273,2.1825;-3.8775,1.1157,-.925;-2.8144,-.359,.3328;-3.8061,-.0139,-.2681;-4.7093,-.6557,-.2782;.754,1.833,1.5336;1.5874,2.3979,2.0037;-.2621,.9544,-2.575;-.8308,.0556,-1.6664;-1.2846,-1.189,-2.1158;-.1697,.6152,-3.9252;-.6273,-.6234,-4.376;-1.1774,-1.5258,-3.4681;-1.7095,-1.911,-1.4131;-1.5218,-2.506,-3.8095;.1261,1.9128,-2.2218;-4.7314,1.2103,-1.3688;.2733,1.3242,-4.63;-.5453,-.8884,-5.4329;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.929152" y3="0.563153" z3="0.197974"/>
<atom elementType="O" id="a2" x3="0.882577" y3="1.517736" z3="0.311596"/>
<atom elementType="O" id="a3" x3="-0.27597" y3="1.526499" z3="2.179457"/>
<atom elementType="O" id="a4" x3="-3.869685" y3="1.125545" z3="-0.919207"/>
<atom elementType="O" id="a5" x3="-2.811016" y3="-0.371175" z3="0.317051"/>
<atom elementType="C" id="a6" x3="-3.807902" y3="-0.005905" z3="-0.264085"/>
<atom elementType="H" id="a7" x3="-4.722779" y3="-0.630692" z3="-0.259859"/>
<atom elementType="C" id="a8" x3="0.741147" y3="1.835494" z3="1.535889"/>
<atom elementType="H" id="a9" x3="1.569105" y3="2.40478" z3="2.010306"/>
<atom elementType="C" id="a10" x3="-0.259395" y3="0.948355" z3="-2.578445"/>
<atom elementType="C" id="a11" x3="-0.81943" y3="0.044857" z3="-1.669741"/>
<atom elementType="C" id="a12" x3="-1.267419" y3="-1.201886" z3="-2.120025"/>
<atom elementType="C" id="a13" x3="-0.171982" y3="0.613408" z3="-3.930003"/>
<atom elementType="C" id="a14" x3="-0.626035" y3="-0.625906" z3="-4.382182"/>
<atom elementType="C" id="a15" x3="-1.166446" y3="-1.533804" z3="-3.473971"/>
<atom elementType="H" id="a16" x3="-1.687712" y3="-1.92707" z3="-1.418034"/>
<atom elementType="H" id="a17" x3="-1.509063" y3="-2.514309" z3="-3.816649"/>
<atom elementType="H" id="a18" x3="0.121496" y3="1.909604" z3="-2.225197"/>
<atom elementType="H" id="a19" x3="-4.736441" y3="1.24532" z3="-1.330708"/>
<atom elementType="H" id="a20" x3="0.263843" y3="1.326694" z3="-4.634957"/>
<atom elementType="H" id="a21" x3="-0.547341" y3="-0.88763" z3="-5.440176"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9292,.5632,.198;.8826,1.5177,.3116;-.276,1.5265,2.1795;-3.8697,1.1255,-.9192;-2.811,-.3712,.3171;-3.8079,-.0059,-.2641;-4.7228,-.6307,-.2599;.7411,1.8355,1.5359;1.5691,2.4048,2.0103;-.2594,.9484,-2.5784;-.8194,.0449,-1.6697;-1.2674,-1.2019,-2.12;-.172,.6134,-3.93;-.626,-.6259,-4.3822;-1.1664,-1.5338,-3.474;-1.6877,-1.9271,-1.418;-1.5091,-2.5143,-3.8166;.1215,1.9096,-2.2252;-4.7364,1.2453,-1.3307;.2638,1.3267,-4.635;-.5473,-.8876,-5.4402;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.929628" y3="0.557754" z3="0.193552"/>
<atom elementType="O" id="a2" x3="0.875432" y3="1.526745" z3="0.310832"/>
<atom elementType="O" id="a3" x3="-0.285672" y3="1.524001" z3="2.177149"/>
<atom elementType="O" id="a4" x3="-3.868242" y3="1.123539" z3="-0.918707"/>
<atom elementType="O" id="a5" x3="-2.807556" y3="-0.381512" z3="0.307488"/>
<atom elementType="C" id="a6" x3="-3.809968" y3="-0.004124" z3="-0.257071"/>
<atom elementType="H" id="a7" x3="-4.735786" y3="-0.611633" z3="-0.22509"/>
<atom elementType="C" id="a8" x3="0.73061" y3="1.840435" z3="1.535631"/>
<atom elementType="H" id="a9" x3="1.554094" y3="2.413956" z3="2.012785"/>
<atom elementType="C" id="a10" x3="-0.250618" y3="0.942268" z3="-2.580356"/>
<atom elementType="C" id="a11" x3="-0.811999" y3="0.038086" z3="-1.67351"/>
<atom elementType="C" id="a12" x3="-1.261881" y3="-1.207111" z3="-2.126299"/>
<atom elementType="C" id="a13" x3="-0.165932" y3="0.611031" z3="-3.933115"/>
<atom elementType="C" id="a14" x3="-0.62367" y3="-0.625779" z3="-4.38813"/>
<atom elementType="C" id="a15" x3="-1.163552" y3="-1.535505" z3="-3.481139"/>
<atom elementType="H" id="a16" x3="-1.681244" y3="-1.934192" z3="-1.425646"/>
<atom elementType="H" id="a17" x3="-1.507895" y3="-2.514725" z3="-3.825773"/>
<atom elementType="H" id="a18" x3="0.133973" y3="1.901219" z3="-2.224667"/>
<atom elementType="H" id="a19" x3="-4.744235" y3="1.258274" z3="-1.305453"/>
<atom elementType="H" id="a20" x3="0.271545" y3="1.324941" z3="-4.636435"/>
<atom elementType="H" id="a21" x3="-0.547377" y3="-0.884601" z3="-5.447013"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.929499" y3="0.550136" z3="0.191677"/>
<atom elementType="O" id="a2" x3="0.871536" y3="1.528022" z3="0.30992"/>
<atom elementType="O" id="a3" x3="-0.293646" y3="1.52635" z3="2.173686"/>
<atom elementType="O" id="a4" x3="-3.864389" y3="1.120825" z3="-0.918584"/>
<atom elementType="O" id="a5" x3="-2.806651" y3="-0.388483" z3="0.305196"/>
<atom elementType="C" id="a6" x3="-3.812059" y3="-0.000662" z3="-0.246728"/>
<atom elementType="H" id="a7" x3="-4.746252" y3="-0.593756" z3="-0.192693"/>
<atom elementType="C" id="a8" x3="0.722998" y3="1.844388" z3="1.53351"/>
<atom elementType="H" id="a9" x3="1.543233" y3="2.4221" z3="2.011215"/>
<atom elementType="C" id="a10" x3="-0.246747" y3="0.938038" z3="-2.580157"/>
<atom elementType="C" id="a11" x3="-0.809789" y3="0.032219" z3="-1.676056"/>
<atom elementType="C" id="a12" x3="-1.259881" y3="-1.211627" z3="-2.132156"/>
<atom elementType="C" id="a13" x3="-0.161901" y3="0.610434" z3="-3.933897"/>
<atom elementType="C" id="a14" x3="-0.620997" y3="-0.624521" z3="-4.392411"/>
<atom elementType="C" id="a15" x3="-1.161227" y3="-1.536492" z3="-3.487682"/>
<atom elementType="H" id="a16" x3="-1.678098" y3="-1.941194" z3="-1.433415"/>
<atom elementType="H" id="a17" x3="-1.505551" y3="-2.514804" z3="-3.834889"/>
<atom elementType="H" id="a18" x3="0.140718" y3="1.894635" z3="-2.221194"/>
<atom elementType="H" id="a19" x3="-4.742098" y3="1.261692" z3="-1.299108"/>
<atom elementType="H" id="a20" x3="0.276695" y3="1.325809" z3="-4.635021"/>
<atom elementType="H" id="a21" x3="-0.545997" y3="-0.88004" z3="-5.452178"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.930453" y3="0.548264" z3="0.188633"/>
<atom elementType="O" id="a2" x3="0.865755" y3="1.536106" z3="0.303355"/>
<atom elementType="O" id="a3" x3="-0.294577" y3="1.526866" z3="2.170115"/>
<atom elementType="O" id="a4" x3="-3.871431" y3="1.11054" z3="-0.913373"/>
<atom elementType="O" id="a5" x3="-2.805241" y3="-0.39381" z3="0.309473"/>
<atom elementType="C" id="a6" x3="-3.815323" y3="-0.005346" z3="-0.233036"/>
<atom elementType="H" id="a7" x3="-4.752141" y3="-0.592319" z3="-0.158527"/>
<atom elementType="C" id="a8" x3="0.718825" y3="1.850417" z3="1.527648"/>
<atom elementType="H" id="a9" x3="1.537502" y3="2.431351" z3="2.004153"/>
<atom elementType="C" id="a10" x3="-0.23634" y3="0.934812" z3="-2.579996"/>
<atom elementType="C" id="a11" x3="-0.812517" y3="0.032824" z3="-1.680169"/>
<atom elementType="C" id="a12" x3="-1.271316" y3="-1.206225" z3="-2.14011"/>
<atom elementType="C" id="a13" x3="-0.146171" y3="0.607597" z3="-3.933546"/>
<atom elementType="C" id="a14" x3="-0.612753" y3="-0.623164" z3="-4.395771"/>
<atom elementType="C" id="a15" x3="-1.1665" y3="-1.531069" z3="-3.495118"/>
<atom elementType="H" id="a16" x3="-1.698629" y3="-1.933295" z3="-1.444291"/>
<atom elementType="H" id="a17" x3="-1.516168" y3="-2.506477" z3="-3.8451"/>
<atom elementType="H" id="a18" x3="0.15946" y3="1.886555" z3="-2.217264"/>
<atom elementType="H" id="a19" x3="-4.750731" y3="1.248211" z3="-1.291417"/>
<atom elementType="H" id="a20" x3="0.303043" y3="1.319661" z3="-4.631314"/>
<atom elementType="H" id="a21" x3="-0.533894" y3="-0.87843" z3="-5.455313"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.930765" y3="0.547436" z3="0.186749"/>
<atom elementType="O" id="a2" x3="0.863284" y3="1.539241" z3="0.299508"/>
<atom elementType="O" id="a3" x3="-0.295453" y3="1.528917" z3="2.167227"/>
<atom elementType="O" id="a4" x3="-3.876437" y3="1.105015" z3="-0.907146"/>
<atom elementType="O" id="a5" x3="-2.804552" y3="-0.39616" z3="0.314124"/>
<atom elementType="C" id="a6" x3="-3.817409" y3="-0.00872" z3="-0.223584"/>
<atom elementType="H" id="a7" x3="-4.753791" y3="-0.595589" z3="-0.14237"/>
<atom elementType="C" id="a8" x3="0.716589" y3="1.854291" z3="1.523656"/>
<atom elementType="H" id="a9" x3="1.534534" y3="2.437094" z3="1.999134"/>
<atom elementType="C" id="a10" x3="-0.229593" y3="0.933004" z3="-2.57993"/>
<atom elementType="C" id="a11" x3="-0.814375" y3="0.033748" z3="-1.682751"/>
<atom elementType="C" id="a12" x3="-1.279154" y3="-1.202119" z3="-2.145024"/>
<atom elementType="C" id="a13" x3="-0.135586" y3="0.605463" z3="-3.933104"/>
<atom elementType="C" id="a14" x3="-0.60715" y3="-0.622595" z3="-4.397556"/>
<atom elementType="C" id="a15" x3="-1.170437" y3="-1.527253" z3="-3.499695"/>
<atom elementType="H" id="a16" x3="-1.714047" y3="-1.926591" z3="-1.451248"/>
<atom elementType="H" id="a17" x3="-1.524584" y3="-2.50038" z3="-3.851507"/>
<atom elementType="H" id="a18" x3="0.169883" y3="1.882404" z3="-2.215228"/>
<atom elementType="H" id="a19" x3="-4.755716" y3="1.238849" z3="-1.286565"/>
<atom elementType="H" id="a20" x3="0.320295" y3="1.31523" z3="-4.628881"/>
<atom elementType="H" id="a21" x3="-0.525137" y3="-0.878218" z3="-5.456774"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9308,.5474,.1867;.8633,1.5392,.2995;-.2955,1.5289,2.1672;-3.8764,1.105,-.9071;-2.8046,-.3962,.3141;-3.8174,-.0087,-.2236;-4.7538,-.5956,-.1424;.7166,1.8543,1.5237;1.5345,2.4371,1.9991;-.2296,.933,-2.5799;-.8144,.0337,-1.6828;-1.2792,-1.2021,-2.145;-.1356,.6055,-3.9331;-.6071,-.6226,-4.3976;-1.1704,-1.5273,-3.4997;-1.714,-1.9266,-1.4512;-1.5246,-2.5004,-3.8515;.1699,1.8824,-2.2152;-4.7557,1.2388,-1.2866;.3203,1.3152,-4.6289;-.5251,-.8782,-5.4568;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.931133" y3="0.547824" z3="0.184355"/>
<atom elementType="O" id="a2" x3="0.860848" y3="1.543054" z3="0.296446"/>
<atom elementType="O" id="a3" x3="-0.296927" y3="1.530256" z3="2.164737"/>
<atom elementType="O" id="a4" x3="-3.882124" y3="1.100728" z3="-0.900373"/>
<atom elementType="O" id="a5" x3="-2.803583" y3="-0.397921" z3="0.317749"/>
<atom elementType="C" id="a6" x3="-3.819231" y3="-0.012371" z3="-0.21593"/>
<atom elementType="H" id="a7" x3="-4.754424" y3="-0.60053" z3="-0.13056"/>
<atom elementType="C" id="a8" x3="0.714053" y3="1.857824" z3="1.520685"/>
<atom elementType="H" id="a9" x3="1.531212" y3="2.442031" z3="1.995789"/>
<atom elementType="C" id="a10" x3="-0.222208" y3="0.931059" z3="-2.580545"/>
<atom elementType="C" id="a11" x3="-0.814645" y3="0.034732" z3="-1.685345"/>
<atom elementType="C" id="a12" x3="-1.285389" y3="-1.198205" z3="-2.149333"/>
<atom elementType="C" id="a13" x3="-0.125599" y3="0.602972" z3="-3.933348"/>
<atom elementType="C" id="a14" x3="-0.602376" y3="-0.622481" z3="-4.399441"/>
<atom elementType="C" id="a15" x3="-1.174132" y3="-1.523825" z3="-3.503737"/>
<atom elementType="H" id="a16" x3="-1.727255" y3="-1.919942" z3="-1.457144"/>
<atom elementType="H" id="a17" x3="-1.533087" y3="-2.494693" z3="-3.856917"/>
<atom elementType="H" id="a18" x3="0.180554" y3="1.878522" z3="-2.214516"/>
<atom elementType="H" id="a19" x3="-4.762665" y3="1.2325" z3="-1.277595"/>
<atom elementType="H" id="a20" x3="0.336335" y3="1.310275" z3="-4.627639"/>
<atom elementType="H" id="a21" x3="-0.517822" y3="-0.87874" z3="-5.458306"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9311,.5478,.1844;.8608,1.5431,.2964;-.2969,1.5303,2.1647;-3.8821,1.1007,-.9004;-2.8036,-.3979,.3177;-3.8192,-.0124,-.2159;-4.7544,-.6005,-.1306;.7141,1.8578,1.5207;1.5312,2.442,1.9958;-.2222,.9311,-2.5805;-.8146,.0347,-1.6853;-1.2854,-1.1982,-2.1493;-.1256,.603,-3.9333;-.6024,-.6225,-4.3994;-1.1741,-1.5238,-3.5037;-1.7273,-1.9199,-1.4571;-1.5331,-2.4947,-3.8569;.1806,1.8785,-2.2145;-4.7627,1.2325,-1.2776;.3363,1.3103,-4.6276;-.5178,-.8787,-5.4583;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.931232" y3="0.547783" z3="0.18172"/>
<atom elementType="O" id="a2" x3="0.85874" y3="1.546076" z3="0.294903"/>
<atom elementType="O" id="a3" x3="-0.300496" y3="1.531816" z3="2.162291"/>
<atom elementType="O" id="a4" x3="-3.886331" y3="1.098167" z3="-0.893898"/>
<atom elementType="O" id="a5" x3="-2.802511" y3="-0.399511" z3="0.320337"/>
<atom elementType="C" id="a6" x3="-3.82063" y3="-0.014778" z3="-0.209213"/>
<atom elementType="H" id="a7" x3="-4.755107" y3="-0.603529" z3="-0.120655"/>
<atom elementType="C" id="a8" x3="0.710382" y3="1.861042" z3="1.518944"/>
<atom elementType="H" id="a9" x3="1.52626" y3="2.446729" z3="1.994408"/>
<atom elementType="C" id="a10" x3="-0.215159" y3="0.928663" z3="-2.581595"/>
<atom elementType="C" id="a11" x3="-0.813099" y3="0.034522" z3="-1.687831"/>
<atom elementType="C" id="a12" x3="-1.28867" y3="-1.19605" z3="-2.153214"/>
<atom elementType="C" id="a13" x3="-0.117558" y3="0.600579" z3="-3.934282"/>
<atom elementType="C" id="a14" x3="-0.599044" y3="-0.622509" z3="-4.401786"/>
<atom elementType="C" id="a15" x3="-1.176663" y3="-1.521558" z3="-3.50762"/>
<atom elementType="H" id="a16" x3="-1.735434" y3="-1.915894" z3="-1.462213"/>
<atom elementType="H" id="a17" x3="-1.539896" y3="-2.49042" z3="-3.861946"/>
<atom elementType="H" id="a18" x3="0.190286" y3="1.87455" z3="-2.21452"/>
<atom elementType="H" id="a19" x3="-4.768712" y3="1.230142" z3="-1.26674"/>
<atom elementType="H" id="a20" x3="0.348699" y3="1.306091" z3="-4.627507"/>
<atom elementType="H" id="a21" x3="-0.513427" y3="-0.878842" z3="-5.46055"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9312,.5478,.1817;.8587,1.5461,.2949;-.3005,1.5318,2.1623;-3.8863,1.0982,-.8939;-2.8025,-.3995,.3203;-3.8206,-.0148,-.2092;-4.7551,-.6035,-.1207;.7104,1.861,1.5189;1.5263,2.4467,1.9944;-.2152,.9287,-2.5816;-.8131,.0345,-1.6878;-1.2887,-1.1961,-2.1532;-.1176,.6006,-3.9343;-.599,-.6225,-4.4018;-1.1767,-1.5216,-3.5076;-1.7354,-1.9159,-1.4622;-1.5399,-2.4904,-3.8619;.1903,1.8745,-2.2145;-4.7687,1.2301,-1.2667;.3487,1.3061,-4.6275;-.5134,-.8788,-5.4605;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.931067" y3="0.547548" z3="0.179637"/>
<atom elementType="O" id="a2" x3="0.857294" y3="1.548278" z3="0.294927"/>
<atom elementType="O" id="a3" x3="-0.304422" y3="1.532608" z3="2.160796"/>
<atom elementType="O" id="a4" x3="-3.888066" y3="1.097267" z3="-0.889995"/>
<atom elementType="O" id="a5" x3="-2.801483" y3="-0.400684" z3="0.321322"/>
<atom elementType="C" id="a6" x3="-3.821057" y3="-0.015696" z3="-0.205315"/>
<atom elementType="H" id="a7" x3="-4.755602" y3="-0.603919" z3="-0.114365"/>
<atom elementType="C" id="a8" x3="0.706902" y3="1.863131" z3="1.518781"/>
<atom elementType="H" id="a9" x3="1.521419" y3="2.44996" z3="1.995151"/>
<atom elementType="C" id="a10" x3="-0.21041" y3="0.926658" z3="-2.582723"/>
<atom elementType="C" id="a11" x3="-0.810893" y3="0.03365" z3="-1.68957"/>
<atom elementType="C" id="a12" x3="-1.289164" y3="-1.195637" z3="-2.155666"/>
<atom elementType="C" id="a13" x3="-0.113303" y3="0.598975" z3="-3.935539"/>
<atom elementType="C" id="a14" x3="-0.597868" y3="-0.622589" z3="-4.403826"/>
<atom elementType="C" id="a15" x3="-1.177813" y3="-1.520719" z3="-3.510218"/>
<atom elementType="H" id="a16" x3="-1.737695" y3="-1.914846" z3="-1.465135"/>
<atom elementType="H" id="a17" x3="-1.543527" y3="-2.488444" z3="-3.865106"/>
<atom elementType="H" id="a18" x3="0.197104" y3="1.871422" z3="-2.215035"/>
<atom elementType="H" id="a19" x3="-4.772191" y3="1.231025" z3="-1.258055"/>
<atom elementType="H" id="a20" x3="0.354963" y3="1.303607" z3="-4.628307"/>
<atom elementType="H" id="a21" x3="-0.512723" y3="-0.878527" z3="-5.462725"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9311,.5475,.1796;.8573,1.5483,.2949;-.3044,1.5326,2.1608;-3.8881,1.0973,-.89;-2.8015,-.4007,.3213;-3.8211,-.0157,-.2053;-4.7556,-.6039,-.1144;.7069,1.8631,1.5188;1.5214,2.45,1.9952;-.2104,.9267,-2.5827;-.8109,.0336,-1.6896;-1.2892,-1.1956,-2.1557;-.1133,.599,-3.9355;-.5979,-.6226,-4.4038;-1.1778,-1.5207,-3.5102;-1.7377,-1.9148,-1.4651;-1.5435,-2.4884,-3.8651;.1971,1.8714,-2.215;-4.7722,1.231,-1.2581;.355,1.3036,-4.6283;-.5127,-.8785,-5.4627;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.930672" y3="0.547225" z3="0.178746"/>
<atom elementType="O" id="a2" x3="0.856911" y3="1.549185" z3="0.295967"/>
<atom elementType="O" id="a3" x3="-0.306987" y3="1.532569" z3="2.1605"/>
<atom elementType="O" id="a4" x3="-3.887286" y3="1.09764" z3="-0.889079"/>
<atom elementType="O" id="a5" x3="-2.80074" y3="-0.401297" z3="0.32114"/>
<atom elementType="C" id="a6" x3="-3.820507" y3="-0.015402" z3="-0.204524"/>
<atom elementType="H" id="a7" x3="-4.755562" y3="-0.602678" z3="-0.112755"/>
<atom elementType="C" id="a8" x3="0.704917" y3="1.863781" z3="1.5197"/>
<atom elementType="H" id="a9" x3="1.518486" y3="2.451175" z3="1.996985"/>
<atom elementType="C" id="a10" x3="-0.209081" y3="0.925757" z3="-2.583474"/>
<atom elementType="C" id="a11" x3="-0.809461" y3="0.032848" z3="-1.690206"/>
<atom elementType="C" id="a12" x3="-1.288156" y3="-1.196294" z3="-2.156325"/>
<atom elementType="C" id="a13" x3="-0.113002" y3="0.598475" z3="-3.936487"/>
<atom elementType="C" id="a14" x3="-0.598444" y3="-0.622694" z3="-4.404848"/>
<atom elementType="C" id="a15" x3="-1.177876" y3="-1.521006" z3="-3.51102"/>
<atom elementType="H" id="a16" x3="-1.736073" y3="-1.915789" z3="-1.465675"/>
<atom elementType="H" id="a17" x3="-1.544012" y3="-2.488576" z3="-3.865898"/>
<atom elementType="H" id="a18" x3="0.199314" y3="1.87012" z3="-2.21568"/>
<atom elementType="H" id="a19" x3="-4.772138" y3="1.233103" z3="-1.25476"/>
<atom elementType="H" id="a20" x3="0.355168" y3="1.303095" z3="-4.629332"/>
<atom elementType="H" id="a21" x3="-0.514399" y3="-0.878169" z3="-5.463945"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9307,.5472,.1787;.8569,1.5492,.296;-.307,1.5326,2.1605;-3.8873,1.0976,-.8891;-2.8007,-.4013,.3211;-3.8205,-.0154,-.2045;-4.7556,-.6027,-.1128;.7049,1.8638,1.5197;1.5185,2.4512,1.997;-.2091,.9258,-2.5835;-.8095,.0328,-1.6902;-1.2882,-1.1963,-2.1563;-.113,.5985,-3.9365;-.5984,-.6227,-4.4048;-1.1779,-1.521,-3.511;-1.7361,-1.9158,-1.4657;-1.544,-2.4886,-3.8659;.1993,1.8701,-2.2157;-4.7721,1.2331,-1.2548;.3552,1.3031,-4.6293;-.5144,-.8782,-5.4639;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.930142" y3="0.547015" z3="0.178376"/>
<atom elementType="O" id="a2" x3="0.856977" y3="1.549863" z3="0.297223"/>
<atom elementType="O" id="a3" x3="-0.308561" y3="1.531979" z3="2.160748"/>
<atom elementType="O" id="a4" x3="-3.885582" y3="1.098276" z3="-0.889185"/>
<atom elementType="O" id="a5" x3="-2.800016" y3="-0.401775" z3="0.320692"/>
<atom elementType="C" id="a6" x3="-3.819481" y3="-0.014909" z3="-0.204885"/>
<atom elementType="H" id="a7" x3="-4.755065" y3="-0.601351" z3="-0.113062"/>
<atom elementType="C" id="a8" x3="0.703777" y3="1.863903" z3="1.520947"/>
<atom elementType="H" id="a9" x3="1.516604" y3="2.451611" z3="1.999103"/>
<atom elementType="C" id="a10" x3="-0.209199" y3="0.925447" z3="-2.58406"/>
<atom elementType="C" id="a11" x3="-0.808805" y3="0.032409" z3="-1.690441"/>
<atom elementType="C" id="a12" x3="-1.287236" y3="-1.196958" z3="-2.156316"/>
<atom elementType="C" id="a13" x3="-0.113994" y3="0.598361" z3="-3.937213"/>
<atom elementType="C" id="a14" x3="-0.599469" y3="-0.622869" z3="-4.405339"/>
<atom elementType="C" id="a15" x3="-1.177807" y3="-1.521521" z3="-3.511081"/>
<atom elementType="H" id="a16" x3="-1.734093" y3="-1.916846" z3="-1.465376"/>
<atom elementType="H" id="a17" x3="-1.543666" y3="-2.489279" z3="-3.865734"/>
<atom elementType="H" id="a18" x3="0.199544" y3="1.869731" z3="-2.216397"/>
<atom elementType="H" id="a19" x3="-4.77057" y3="1.234906" z3="-1.254096"/>
<atom elementType="H" id="a20" x3="0.353553" y3="1.303154" z3="-4.630301"/>
<atom elementType="H" id="a21" x3="-0.516369" y3="-0.87808" z3="-5.464573"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9301,.547,.1784;.857,1.5499,.2972;-.3086,1.532,2.1607;-3.8856,1.0983,-.8892;-2.8,-.4018,.3207;-3.8195,-.0149,-.2049;-4.7551,-.6014,-.1131;.7038,1.8639,1.5209;1.5166,2.4516,1.9991;-.2092,.9254,-2.5841;-.8088,.0324,-1.6904;-1.2872,-1.197,-2.1563;-.114,.5984,-3.9372;-.5995,-.6229,-4.4053;-1.1778,-1.5215,-3.5111;-1.7341,-1.9168,-1.4654;-1.5437,-2.4893,-3.8657;.1995,1.8697,-2.2164;-4.7706,1.2349,-1.2541;.3536,1.3032,-4.6303;-.5164,-.8781,-5.4646;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.929492" y3="0.546922" z3="0.178193"/>
<atom elementType="O" id="a2" x3="0.857242" y3="1.550722" z3="0.298435"/>
<atom elementType="O" id="a3" x3="-0.309527" y3="1.530991" z3="2.161192"/>
<atom elementType="O" id="a4" x3="-3.883582" y3="1.098893" z3="-0.889396"/>
<atom elementType="O" id="a5" x3="-2.799213" y3="-0.402298" z3="0.320295"/>
<atom elementType="C" id="a6" x3="-3.818233" y3="-0.014525" z3="-0.205511"/>
<atom elementType="H" id="a7" x3="-4.754229" y3="-0.60039" z3="-0.114042"/>
<atom elementType="C" id="a8" x3="0.703067" y3="1.863891" z3="1.522243"/>
<atom elementType="H" id="a9" x3="1.5152" y3="2.45184" z3="2.001283"/>
<atom elementType="C" id="a10" x3="-0.209891" y3="0.925437" z3="-2.584614"/>
<atom elementType="C" id="a11" x3="-0.808752" y3="0.032308" z3="-1.690597"/>
<atom elementType="C" id="a12" x3="-1.286828" y3="-1.197348" z3="-2.156146"/>
<atom elementType="C" id="a13" x3="-0.115204" y3="0.598312" z3="-3.937815"/>
<atom elementType="C" id="a14" x3="-0.600424" y3="-0.623144" z3="-4.405584"/>
<atom elementType="C" id="a15" x3="-1.177891" y3="-1.521978" z3="-3.510913"/>
<atom elementType="H" id="a16" x3="-1.732885" y3="-1.917456" z3="-1.46492"/>
<atom elementType="H" id="a17" x3="-1.543357" y3="-2.489986" z3="-3.865288"/>
<atom elementType="H" id="a18" x3="0.198875" y3="1.869826" z3="-2.217201"/>
<atom elementType="H" id="a19" x3="-4.768366" y3="1.236168" z3="-1.254552"/>
<atom elementType="H" id="a20" x3="0.351756" y3="1.303233" z3="-4.631168"/>
<atom elementType="H" id="a21" x3="-0.517867" y3="-0.87835" z3="-5.464861"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" 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="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" 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/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.9295,.5469,.1782;.8572,1.5507,.2984;-.3095,1.531,2.1612;-3.8836,1.0989,-.8894;-2.7992,-.4023,.3203;-3.8182,-.0145,-.2055;-4.7542,-.6004,-.114;.7031,1.8639,1.5222;1.5152,2.4518,2.0013;-.2099,.9254,-2.5846;-.8088,.0323,-1.6906;-1.2868,-1.1973,-2.1561;-.1152,.5983,-3.9378;-.6004,-.6231,-4.4056;-1.1779,-1.522,-3.5109;-1.7329,-1.9175,-1.4649;-1.5434,-2.49,-3.8653;.1989,1.8698,-2.2172;-4.7684,1.2362,-1.2546;.3518,1.3032,-4.6312;-.5179,-.8783,-5.4649;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.345758190583</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.346975336603</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347360967626</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347635942397</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347728815057</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347802828568</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347855059507</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347885893942</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347904169791</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347911377656</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347915860033</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347919526511</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347921868068</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347922981303</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347923769893</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347924456937</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">-0.242117 -0.129025 -0.172309 0.051174 -0.004372 0.193968 0.028875 0.135422 0.009842 -0.011003 0.003218 -0.051091 -0.029109 -0.051935 -0.040310 0.039222 0.030234 0.052770 0.122628 0.033103 0.030815</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">17.7378 8.3738 8.3561 8.1303 8.2648 5.6709 0.9263 5.6356 0.9724 6.0122 6.0760 6.0857 6.0266 6.0235 6.0320 0.9791 0.9866 0.9617 0.7826 0.9817 0.9844</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">0.2622 -0.3738 -0.3561 -0.1303 -0.2648 0.3291 0.0737 0.3644 0.0276 -0.0122 -0.0760 -0.0857 -0.0266 -0.0235 -0.0320 0.0209 0.0134 0.0383 0.2174 0.0183 0.0156</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5173 2.1728 2.1469 2.3151 2.2905 4.0603 0.9818 4.0113 0.9854 3.9011 3.9017 3.9029 3.8454 3.8292 3.8546 0.9870 0.9804 0.9912 0.9904 0.9810 0.9810</array>
<array dataType="xsd:double" dictRef="o:bva" size="21">2.5173 2.1728 2.1469 2.3151 2.2905 4.0603 0.9818 4.0113 0.9854 3.9011 3.9017 3.9029 3.8454 3.8292 3.8546 0.9870 0.9804 0.9912 0.9904 0.9810 0.9810</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="23">0.5847 0.3502 0.3715 0.9350 0.1023 1.3988 1.6193 1.2408 0.9367 1.7732 0.9388 0.9435 1.4015 1.3892 0.9803 1.3877 1.3861 0.9793 1.3823 0.9827 1.3939 0.9862 0.9825</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="23">0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 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">0.262153 -0.373788 -0.356056 -0.130300 -0.264793 0.329114 0.073690 0.364374 0.027643 -0.012176 -0.076000 -0.085687 -0.026558 -0.023495 -0.031973 0.020864 0.013414 0.038300 0.217362 0.018263 0.015650</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">-525.7766 -524.7826 -522.6136 -522.0903 -283.8004 -281.1678 -278.6596 -278.5705 -278.4816 -278.4736 -278.4282 -278.3101 -95.4178 -59.5407 -59.3584 -58.4857 -32.5458 -30.2590 -29.5656 -26.7048 -23.5652 -20.5501 -20.4097 -19.4975 -17.9218 -16.6496 -16.3575 -16.0269 -15.2786 -14.5415 -14.1626 -13.3077 -12.6331 -12.6031 -12.4959 -12.3192 -11.9548 -11.6287 -11.1491 -10.9366 -10.8125 -10.2858 -9.5787 -9.2234 -8.9435 -8.5047 -8.2437 -7.7600 -7.3918 -7.1516 -7.0750 -6.5413 -6.4665 -1.6975 -1.0377 0.0234 0.1250 0.3059 0.9301 1.2979 1.4832 2.0870 2.1853 2.5147 3.1151 3.3587 3.7142 4.2343 4.4758 4.8446 5.3214 5.4123 6.8698 7.2607 7.9188 7.9880 8.4820 8.5323 8.7554 9.6778 10.1251 10.6886 11.1869 11.4690 11.5851 12.0124 12.2390 12.4512 13.1206 13.2056 13.5246 13.8474 14.0575 14.1946 14.4558 14.7583 15.1946 15.6954 15.7886 15.8465 16.3603 16.6721 16.9075 17.3174 17.5077 17.7427 18.1794 18.3268 18.4994 18.6556 19.0520 19.2346 20.0320 20.2834 20.5796 20.6832 21.0938 21.6207 21.9777 22.3983 22.8492 23.9666 24.8863 25.4212 25.5419 26.3970 27.4932 28.4851 28.9312 29.4147 29.5221 30.0978 30.3912 30.8529 31.7538 32.6425 33.1069 33.3347 34.1188 34.3015 34.7263 34.8707 35.2367 35.8665 36.1879 36.5326 37.4276 37.5350 37.7095 39.0162 39.5243 40.1644 42.0065 43.2294 43.6431 44.3999 44.6083 45.4097 45.9382 46.0824 46.2432 46.9601 47.0931 47.7386 48.0715 48.4196 48.6104 48.9124 49.3218 49.4196 49.8810 51.1656 52.0479 53.1285 53.4125 53.8695 54.3749 54.6663 54.8725 55.1280 55.7168 57.4496 57.8588 58.7894 58.8814 59.1328 59.9198 61.5777 62.2511 62.5478 62.9252 63.2691 63.7837 64.1643 64.2001 65.0701 65.4836 65.5433 66.0386 66.3000 66.6173 66.9976 69.0507 69.4551 69.7831 71.4203 71.7913 72.3757 72.5106 72.6353 73.4106 73.9419 74.7762 74.9655 75.6739 76.2380 76.8071 77.9570 78.7035 79.0078 80.6130 81.2461 82.1432 82.5103 83.3023 84.3909 85.2198 85.3501 87.3768 87.8553 90.4378 92.0634 94.6832 97.8350 98.1948 98.6601 99.9933 102.8848 1401.6701</array>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
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</property>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.929,.547,.1781;.8575,1.5516,.299;-.3098,1.5301,2.1614;-3.8824,1.0991,-.8892;-2.7986,-.4027,.3202;-3.8174,-.0145,-.2057;-4.7535,-.6003,-.1146;.7028,1.864,1.523;1.5145,2.4521,2.0026;-.2104,.9255,-2.585;-.8091,.0325,-1.6908;-1.2872,-1.1973,-2.1561;-.1157,.5982,-3.9381;-.6007,-.6234,-4.4057;-1.1782,-1.5221,-3.5108;-1.7332,-1.9173,-1.4648;-1.5436,-2.4902,-3.8651;.1982,1.8701,-2.2178;-4.7669,1.2364,-1.2551;.3512,1.3031,-4.6316;-.5181,-.8788,-5.4649;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</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">-737.32268526</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">925.54109413</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1662.86377940</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-2898.15660443</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1235.29282503</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1389.62897801</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">652.30629274</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.13033201</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">52.999979966889</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">52.999979966889</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">105.999959933778</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-66.705737760108</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.755383388527</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-70.461121148635</scalar>
</list>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023072929</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022574529</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022484690</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022368216</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022342872</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022314269</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022294708</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022284405</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022277571</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022272892</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022265722</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022255991</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022247855</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022244593</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022244104</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022244989</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">-525.9223 -524.8515 -522.5716 -522.0693 -283.8622 -281.1445 -278.5477 -278.4016 -278.3342 -278.3320 -278.2804 -278.1893 -95.3591 -59.4810 -59.3047 -58.4261 -32.6405 -30.3642 -29.5349 -26.6766 -23.4173 -20.4007 -20.2645 -19.5684 -18.0177 -16.5081 -16.2196 -15.9999 -15.3632 -14.5221 -14.0693 -13.2809 -12.7463 -12.5974 -12.3707 -12.1782 -11.9213 -11.4984 -11.1575 -10.8601 -10.8241 -10.2199 -9.4496 -9.1164 -8.9254 -8.4560 -8.1513 -7.7321 -7.3468 -7.0516 -6.9799 -6.4848 -6.3686 -1.5593 -1.1355 0.1055 0.1711 0.2853 0.9837 1.3510 1.5155 2.1376 2.2561 2.5373 3.0740 3.4525 3.7668 4.2856 4.6264 4.9065 5.3206 5.5254 6.8745 7.1120 8.0237 8.1409 8.5738 8.6339 8.8822 9.5661 10.1249 10.6374 11.3273 11.6512 11.6654 11.9581 12.2456 12.5690 13.2135 13.3826 13.6058 13.7719 14.0692 14.2385 14.4380 14.6653 15.1448 15.6972 15.9026 15.9213 16.3908 16.7923 17.0127 17.0795 17.6358 17.7435 18.1891 18.3630 18.6975 18.7155 19.1581 19.4471 19.7911 20.3282 20.4240 20.7828 20.9857 21.6756 21.9861 22.4983 23.1092 23.8228 24.8982 25.3907 25.5499 26.4326 27.0427 28.3570 28.7418 29.3765 29.5802 29.9963 30.5803 30.8856 31.7964 32.5241 33.2015 33.5817 34.1788 34.4184 34.6708 35.0802 35.3855 35.5081 35.7402 36.4629 36.7353 37.5139 37.8603 38.6513 39.1896 40.5963 42.0532 42.9900 43.3038 44.0908 44.5049 45.0606 45.9490 46.2315 46.3670 46.7944 47.0650 47.9934 48.2896 48.4913 48.6011 49.0064 49.2086 49.4277 49.9758 50.9980 51.6733 53.0085 53.5559 53.7444 54.5054 54.7229 54.9071 54.9711 55.7546 57.6194 57.9259 58.6077 58.9651 59.1162 59.7814 61.8105 62.0572 62.4632 62.9622 63.3508 63.9239 64.1178 64.4189 65.1784 65.5034 65.6616 66.0678 66.3479 66.6919 67.2348 69.1271 69.6128 69.7612 71.1837 71.8538 72.4021 72.6025 72.6858 73.3057 73.9279 74.9180 75.1251 75.5178 76.1207 77.0276 78.0869 78.8442 79.0953 80.3329 81.1789 82.1718 82.5517 83.4429 84.4357 85.2408 85.4844 87.4060 88.0116 89.8981 91.6946 94.7155 97.8179 98.2282 98.8346 100.0325 102.8843 1401.6814</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">0.257050 -0.374543 -0.358447 -0.129986 -0.263472 0.330620 0.074772 0.362575 0.026416 -0.012992 -0.084227 -0.070342 -0.026849 -0.017927 -0.026538 0.017855 0.012093 0.037927 0.215007 0.016679 0.014329</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">-0.248815 -0.130637 -0.174719 0.047632 0.001931 0.193585 0.029700 0.134575 0.009315 -0.011724 0.001887 -0.043505 -0.029590 -0.048427 -0.036087 0.038488 0.030110 0.052119 0.121205 0.032448 0.030510</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">17.7430 8.3745 8.3584 8.1300 8.2635 5.6694 0.9252 5.6374 0.9736 6.0130 6.0842 6.0703 6.0268 6.0179 6.0265 0.9821 0.9879 0.9621 0.7850 0.9833 0.9857</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">0.2570 -0.3745 -0.3584 -0.1300 -0.2635 0.3306 0.0748 0.3626 0.0264 -0.0130 -0.0842 -0.0703 -0.0268 -0.0179 -0.0265 0.0179 0.0121 0.0379 0.2150 0.0167 0.0143</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5035 2.1722 2.1450 2.3207 2.2986 4.0497 0.9822 4.0170 0.9855 3.8872 3.9241 3.9008 3.8500 3.8330 3.8617 0.9890 0.9806 0.9931 0.9911 0.9810 0.9810</array>
<array dataType="xsd:double" dictRef="o:bva" size="21">2.5035 2.1722 2.1450 2.3207 2.2986 4.0497 0.9822 4.0170 0.9855 3.8872 3.9241 3.9008 3.8500 3.8330 3.8617 0.9890 0.9806 0.9931 0.9911 0.9810 0.9810</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="23">0.5785 0.3475 0.3594 0.9348 0.1026 1.4052 1.6183 1.2395 0.9391 1.7847 0.9387 0.9436 1.3980 1.3890 0.9805 1.3993 1.3877 0.9796 1.3847 0.9823 1.3972 0.9856 0.9809</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="23">0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 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">-0.022245891</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.347924916240</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">-12.43837 9.56289 -2.87548 -9.55266 9.43149 -0.12117 -64.58507 63.80533 -0.77974</array>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.98179</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.57910</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">-737.34792492</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.15153935</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01066426</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">-737.18288876</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01349681</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.15153935</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.16503616</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-737.18288876</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.18194455</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">0.01922834</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01517486</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02030161</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05470482</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.18194455</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.05470482</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-737.23664937</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.11127555</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
