<?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="-1.183116" y3="0.65385" z3="0.153408"/>
<atom elementType="O" id="a2" x3="0.674566" y3="1.502357" z3="0.071651"/>
<atom elementType="O" id="a3" x3="-0.191998" y3="1.245965" z3="2.068955"/>
<atom elementType="O" id="a4" x3="-4.07172" y3="0.72116" z3="-1.183904"/>
<atom elementType="O" id="a5" x3="-3.04984" y3="-0.100121" z3="0.630217"/>
<atom elementType="C" id="a6" x3="-4.053951" y3="0.167601" z3="-0.017706"/>
<atom elementType="H" id="a7" x3="-5.054659" y3="-0.061455" z3="0.386121"/>
<atom elementType="C" id="a8" x3="0.752638" y3="1.598068" z3="1.337602"/>
<atom elementType="H" id="a9" x3="1.691572" y3="2.002687" z3="1.767946"/>
<atom elementType="C" id="a10" x3="-0.745669" y3="1.159662" z3="-2.690941"/>
<atom elementType="C" id="a11" x3="-1.245102" y3="0.231668" z3="-1.765541"/>
<atom elementType="C" id="a12" x3="-1.405221" y3="-1.105701" z3="-2.156214"/>
<atom elementType="C" id="a13" x3="-0.318795" y3="0.732912" z3="-3.948872"/>
<atom elementType="C" id="a14" x3="-0.386259" y3="-0.616637" z3="-4.29328"/>
<atom elementType="C" id="a15" x3="-0.960086" y3="-1.529196" z3="-3.409284"/>
<atom elementType="H" id="a16" x3="-1.83663" y3="-1.834714" z3="-1.463855"/>
<atom elementType="H" id="a17" x3="-1.03263" y3="-2.58546" z3="-3.680937"/>
<atom elementType="H" id="a18" x3="-0.637678" y3="2.211025" z3="-2.412748"/>
<atom elementType="H" id="a19" x3="-3.126419" y3="0.808375" z3="-1.496744"/>
<atom elementType="H" id="a20" x3="0.109202" y3="1.456087" z3="-4.64809"/>
<atom elementType="H" id="a21" x3="0.02146" y3="-0.959815" z3="-5.247226"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.1831,.6539,.1534;.6746,1.5024,.0717;-.192,1.246,2.069;-4.0717,.7212,-1.1839;-3.0498,-.1001,.6302;-4.054,.1676,-.0177;-5.0547,-.0615,.3861;.7526,1.5981,1.3376;1.6916,2.0027,1.7679;-.7457,1.1597,-2.6909;-1.2451,.2317,-1.7655;-1.4052,-1.1057,-2.1562;-.3188,.7329,-3.9489;-.3863,-.6166,-4.2933;-.9601,-1.5292,-3.4093;-1.8366,-1.8347,-1.4639;-1.0326,-2.5855,-3.6809;-.6377,2.211,-2.4127;-3.1264,.8084,-1.4967;.1092,1.4561,-4.6481;.0215,-.9598,-5.2472;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</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_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">924.7046730022 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">2.822e-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.025 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">0.005 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.031 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_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">923.5072048431 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">2.756e-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">0.028 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="-1.147139" y3="0.672972" z3="0.192753"/>
<atom elementType="O" id="a2" x3="0.713402" y3="1.519385" z3="0.153707"/>
<atom elementType="O" id="a3" x3="-0.218592" y3="1.310096" z3="2.126792"/>
<atom elementType="O" id="a4" x3="-3.966213" y3="0.589377" z3="-1.322484"/>
<atom elementType="O" id="a5" x3="-3.036873" y3="-0.059712" z3="0.613312"/>
<atom elementType="C" id="a6" x3="-4.004842" y3="0.141742" z3="-0.111303"/>
<atom elementType="H" id="a7" x3="-5.024572" y3="-0.069167" z3="0.253093"/>
<atom elementType="C" id="a8" x3="0.748835" y3="1.647649" z3="1.418777"/>
<atom elementType="H" id="a9" x3="1.673128" y3="2.063939" z3="1.870594"/>
<atom elementType="C" id="a10" x3="-0.673493" y3="1.15053" z3="-2.655134"/>
<atom elementType="C" id="a11" x3="-1.167262" y3="0.228956" z3="-1.721399"/>
<atom elementType="C" id="a12" x3="-1.37165" y3="-1.102565" z3="-2.111546"/>
<atom elementType="C" id="a13" x3="-0.354724" y3="0.733802" z3="-3.947837"/>
<atom elementType="C" id="a14" x3="-0.514603" y3="-0.601849" z3="-4.316051"/>
<atom elementType="C" id="a15" x3="-1.036653" y3="-1.515785" z3="-3.401696"/>
<atom elementType="H" id="a16" x3="-1.787276" y3="-1.82721" z3="-1.404819"/>
<atom elementType="H" id="a17" x3="-1.176329" y3="-2.561199" z3="-3.688884"/>
<atom elementType="H" id="a18" x3="-0.516271" y3="2.193452" z3="-2.368941"/>
<atom elementType="H" id="a19" x3="-3.008262" y3="0.660512" z3="-1.597325"/>
<atom elementType="H" id="a20" x3="0.039435" y3="1.456971" z3="-4.666434"/>
<atom elementType="H" id="a21" x3="-0.220379" y3="-0.933576" z3="-5.31462"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.1471,.673,.1928;.7134,1.5194,.1537;-.2186,1.3101,2.1268;-3.9662,.5894,-1.3225;-3.0369,-.0597,.6133;-4.0048,.1417,-.1113;-5.0246,-.0692,.2531;.7488,1.6476,1.4188;1.6731,2.0639,1.8706;-.6735,1.1505,-2.6551;-1.1673,.229,-1.7214;-1.3717,-1.1026,-2.1115;-.3547,.7338,-3.9478;-.5146,-.6018,-4.3161;-1.0367,-1.5158,-3.4017;-1.7873,-1.8272,-1.4048;-1.1763,-2.5612,-3.6889;-.5163,2.1935,-2.3689;-3.0083,.6605,-1.5973;.0394,1.457,-4.6664;-.2204,-.9336,-5.3146;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.111126" y3="0.672558" z3="0.202613"/>
<atom elementType="O" id="a2" x3="0.744679" y3="1.531198" z3="0.223686"/>
<atom elementType="O" id="a3" x3="-0.2635" y3="1.353945" z3="2.162163"/>
<atom elementType="O" id="a4" x3="-3.997029" y3="0.635549" z3="-1.345664"/>
<atom elementType="O" id="a5" x3="-3.012087" y3="-0.079694" z3="0.55553"/>
<atom elementType="C" id="a6" x3="-3.991071" y3="0.130612" z3="-0.156333"/>
<atom elementType="H" id="a7" x3="-4.999932" y3="-0.12342" z3="0.211871"/>
<atom elementType="C" id="a8" x3="0.728685" y3="1.685345" z3="1.486607"/>
<atom elementType="H" id="a9" x3="1.631515" y3="2.117739" z3="1.96724"/>
<atom elementType="C" id="a10" x3="-0.594432" y3="1.116705" z3="-2.645378"/>
<atom elementType="C" id="a11" x3="-1.069871" y3="0.196231" z3="-1.7020"/>
<atom elementType="C" id="a12" x3="-1.290955" y3="-1.133885" z3="-2.091939"/>
<atom elementType="C" id="a13" x3="-0.372404" y3="0.717208" z3="-3.963392"/>
<atom elementType="C" id="a14" x3="-0.599546" y3="-0.604457" z3="-4.346438"/>
<atom elementType="C" id="a15" x3="-1.055323" y3="-1.530016" z3="-3.409042"/>
<atom elementType="H" id="a16" x3="-1.672766" y3="-1.863297" z3="-1.371081"/>
<atom elementType="H" id="a17" x3="-1.238539" y3="-2.566431" z3="-3.704412"/>
<atom elementType="H" id="a18" x3="-0.402396" y3="2.151792" z3="-2.352774"/>
<atom elementType="H" id="a19" x3="-3.052888" y3="0.759424" z3="-1.64791"/>
<atom elementType="H" id="a20" x3="-0.019475" y3="1.447109" z3="-4.6962"/>
<atom elementType="H" id="a21" x3="-0.411874" y3="-0.915896" z3="-5.376591"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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="-1.073524" y3="0.664159" z3="0.227012"/>
<atom elementType="O" id="a2" x3="0.788904" y3="1.5063" z3="0.290795"/>
<atom elementType="O" id="a3" x3="-0.298459" y3="1.423827" z3="2.193054"/>
<atom elementType="O" id="a4" x3="-3.907347" y3="0.58487" z3="-1.44175"/>
<atom elementType="O" id="a5" x3="-2.9993" y3="-0.056587" z3="0.518924"/>
<atom elementType="C" id="a6" x3="-3.948437" y3="0.123999" z3="-0.235482"/>
<atom elementType="H" id="a7" x3="-4.97199" y3="-0.113778" z3="0.102989"/>
<atom elementType="C" id="a8" x3="0.722355" y3="1.718159" z3="1.544106"/>
<atom elementType="H" id="a9" x3="1.608233" y3="2.165496" z3="2.041512"/>
<atom elementType="C" id="a10" x3="-0.572147" y3="1.101736" z3="-2.623516"/>
<atom elementType="C" id="a11" x3="-1.00393" y3="0.1708" z3="-1.669516"/>
<atom elementType="C" id="a12" x3="-1.262377" y3="-1.150253" z3="-2.067692"/>
<atom elementType="C" id="a13" x3="-0.432073" y3="0.722178" z3="-3.959264"/>
<atom elementType="C" id="a14" x3="-0.698878" y3="-0.589291" z3="-4.350372"/>
<atom elementType="C" id="a15" x3="-1.108007" y3="-1.526258" z3="-3.402771"/>
<atom elementType="H" id="a16" x3="-1.595587" y3="-1.891173" z3="-1.335038"/>
<atom elementType="H" id="a17" x3="-1.31187" y3="-2.55746" z3="-3.702634"/>
<atom elementType="H" id="a18" x3="-0.33709" y3="2.125206" z3="-2.321162"/>
<atom elementType="H" id="a19" x3="-2.958006" y3="0.700468" z3="-1.71383"/>
<atom elementType="H" id="a20" x3="-0.104885" y3="1.458293" z3="-4.698019"/>
<atom elementType="H" id="a21" x3="-0.585919" y3="-0.882371" z3="-5.396789"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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 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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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="-1.043993" y3="0.648644" z3="0.240349"/>
<atom elementType="O" id="a2" x3="0.821081" y3="1.480926" z3="0.335253"/>
<atom elementType="O" id="a3" x3="-0.322891" y3="1.474347" z3="2.20674"/>
<atom elementType="O" id="a4" x3="-3.85486" y3="0.580172" z3="-1.493094"/>
<atom elementType="O" id="a5" x3="-2.986925" y3="-0.05028" z3="0.485135"/>
<atom elementType="C" id="a6" x3="-3.921687" y3="0.125942" z3="-0.284593"/>
<atom elementType="H" id="a7" x3="-4.952236" y3="-0.108531" z3="0.034693"/>
<atom elementType="C" id="a8" x3="0.717564" y3="1.739918" z3="1.577557"/>
<atom elementType="H" id="a9" x3="1.590375" y3="2.202513" z3="2.083784"/>
<atom elementType="C" id="a10" x3="-0.565332" y3="1.087749" z3="-2.607527"/>
<atom elementType="C" id="a11" x3="-0.961424" y3="0.14515" z3="-1.648964"/>
<atom elementType="C" id="a12" x3="-1.242852" y3="-1.168488" z3="-2.055388"/>
<atom elementType="C" id="a13" x3="-0.473799" y3="0.724538" z3="-3.953052"/>
<atom elementType="C" id="a14" x3="-0.758306" y3="-0.580669" z3="-4.350678"/>
<atom elementType="C" id="a15" x3="-1.135225" y3="-1.528194" z3="-3.399605"/>
<atom elementType="H" id="a16" x3="-1.545235" y3="-1.919095" z3="-1.319466"/>
<atom elementType="H" id="a17" x3="-1.348829" y3="-2.556051" z3="-3.704115"/>
<atom elementType="H" id="a18" x3="-0.309523" y3="2.104563" z3="-2.298622"/>
<atom elementType="H" id="a19" x3="-2.903549" y3="0.687696" z3="-1.750356"/>
<atom elementType="H" id="a20" x3="-0.167674" y3="1.46822" z3="-4.693332"/>
<atom elementType="H" id="a21" x3="-0.685015" y3="-0.86075" z3="-5.404162"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.044,.6486,.2403;.8211,1.4809,.3353;-.3229,1.4743,2.2067;-3.8549,.5802,-1.4931;-2.9869,-.0503,.4851;-3.9217,.1259,-.2846;-4.9522,-.1085,.0347;.7176,1.7399,1.5776;1.5904,2.2025,2.0838;-.5653,1.0877,-2.6075;-.9614,.1452,-1.649;-1.2429,-1.1685,-2.0554;-.4738,.7245,-3.9531;-.7583,-.5807,-4.3507;-1.1352,-1.5282,-3.3996;-1.5452,-1.9191,-1.3195;-1.3488,-2.5561,-3.7041;-.3095,2.1046,-2.2986;-2.9035,.6877,-1.7504;-.1677,1.4682,-4.6933;-.685,-.8608,-5.4042;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.031557" y3="0.64062" z3="0.241612"/>
<atom elementType="O" id="a2" x3="0.829282" y3="1.479999" z3="0.347067"/>
<atom elementType="O" id="a3" x3="-0.329408" y3="1.489188" z3="2.209952"/>
<atom elementType="O" id="a4" x3="-3.848091" y3="0.595599" z3="-1.497509"/>
<atom elementType="O" id="a5" x3="-2.976934" y3="-0.061881" z3="0.468667"/>
<atom elementType="C" id="a6" x3="-3.913633" y3="0.120912" z3="-0.295949"/>
<atom elementType="H" id="a7" x3="-4.943125" y3="-0.123362" z3="0.019038"/>
<atom elementType="C" id="a8" x3="0.7142" y3="1.752132" z3="1.585615"/>
<atom elementType="H" id="a9" x3="1.580846" y3="2.225593" z3="2.092472"/>
<atom elementType="C" id="a10" x3="-0.558049" y3="1.079217" z3="-2.601517"/>
<atom elementType="C" id="a11" x3="-0.948027" y3="0.133034" z3="-1.643534"/>
<atom elementType="C" id="a12" x3="-1.241668" y3="-1.176253" z3="-2.054633"/>
<atom elementType="C" id="a13" x3="-0.479617" y3="0.722492" z3="-3.950091"/>
<atom elementType="C" id="a14" x3="-0.77252" y3="-0.579495" z3="-4.35162"/>
<atom elementType="C" id="a15" x3="-1.146732" y3="-1.529423" z3="-3.401364"/>
<atom elementType="H" id="a16" x3="-1.541255" y3="-1.928919" z3="-1.319749"/>
<atom elementType="H" id="a17" x3="-1.367966" y3="-2.554767" z3="-3.708963"/>
<atom elementType="H" id="a18" x3="-0.294202" y3="2.093046" z3="-2.28924"/>
<atom elementType="H" id="a19" x3="-2.897971" y3="0.707393" z3="-1.753894"/>
<atom elementType="H" id="a20" x3="-0.176748" y3="1.468744" z3="-4.689143"/>
<atom elementType="H" id="a21" x3="-0.70716" y3="-0.855549" z3="-5.406661"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" 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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0316,.6406,.2416;.8293,1.48,.3471;-.3294,1.4892,2.21;-3.8481,.5956,-1.4975;-2.9769,-.0619,.4687;-3.9136,.1209,-.2959;-4.9431,-.1234,.019;.7142,1.7521,1.5856;1.5808,2.2256,2.0925;-.558,1.0792,-2.6015;-.948,.133,-1.6435;-1.2417,-1.1763,-2.0546;-.4796,.7225,-3.9501;-.7725,-.5795,-4.3516;-1.1467,-1.5294,-3.4014;-1.5413,-1.9289,-1.3197;-1.368,-2.5548,-3.709;-.2942,2.093,-2.2892;-2.898,.7074,-1.7539;-.1767,1.4687,-4.6891;-.7072,-.8555,-5.4067;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.022685" y3="0.63337" z3="0.240174"/>
<atom elementType="O" id="a2" x3="0.831128" y3="1.486556" z3="0.349228"/>
<atom elementType="O" id="a3" x3="-0.329199" y3="1.496091" z3="2.211693"/>
<atom elementType="O" id="a4" x3="-3.850482" y3="0.613165" z3="-1.490287"/>
<atom elementType="O" id="a5" x3="-2.966664" y3="-0.080225" z3="0.456661"/>
<atom elementType="C" id="a6" x3="-3.908939" y3="0.111517" z3="-0.298304"/>
<atom elementType="H" id="a7" x3="-4.935629" y3="-0.1464" z3="0.014393"/>
<atom elementType="C" id="a8" x3="0.711729" y3="1.764708" z3="1.586083"/>
<atom elementType="H" id="a9" x3="1.573615" y3="2.251146" z3="2.089007"/>
<atom elementType="C" id="a10" x3="-0.549954" y3="1.071539" z3="-2.596173"/>
<atom elementType="C" id="a11" x3="-0.945653" y3="0.124217" z3="-1.641254"/>
<atom elementType="C" id="a12" x3="-1.250327" y3="-1.180775" z3="-2.057231"/>
<atom elementType="C" id="a13" x3="-0.47397" y3="0.719366" z3="-3.946269"/>
<atom elementType="C" id="a14" x3="-0.775347" y3="-0.579266" z3="-4.352381"/>
<atom elementType="C" id="a15" x3="-1.157591" y3="-1.529248" z3="-3.405066"/>
<atom elementType="H" id="a16" x3="-1.55669" y3="-1.933386" z3="-1.325114"/>
<atom elementType="H" id="a17" x3="-1.387339" y3="-2.551633" z3="-3.716372"/>
<atom elementType="H" id="a18" x3="-0.279403" y3="2.08247" z3="-2.280212"/>
<atom elementType="H" id="a19" x3="-2.901701" y3="0.731776" z3="-1.747725"/>
<atom elementType="H" id="a20" x3="-0.166739" y3="1.466638" z3="-4.682484"/>
<atom elementType="H" id="a21" x3="-0.708495" y3="-0.853306" z3="-5.407811"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" 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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0227,.6334,.2402;.8311,1.4866,.3492;-.3292,1.4961,2.2117;-3.8505,.6132,-1.4903;-2.9667,-.0802,.4567;-3.9089,.1115,-.2983;-4.9356,-.1464,.0144;.7117,1.7647,1.5861;1.5736,2.2511,2.089;-.55,1.0715,-2.5962;-.9457,.1242,-1.6413;-1.2503,-1.1808,-2.0572;-.474,.7194,-3.9463;-.7753,-.5793,-4.3524;-1.1576,-1.5292,-3.4051;-1.5567,-1.9334,-1.3251;-1.3873,-2.5516,-3.7164;-.2794,2.0825,-2.2802;-2.9017,.7318,-1.7477;-.1667,1.4666,-4.6825;-.7085,-.8533,-5.4078;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.021647" y3="0.631015" z3="0.238541"/>
<atom elementType="O" id="a2" x3="0.827966" y3="1.493498" z3="0.345173"/>
<atom elementType="O" id="a3" x3="-0.325109" y3="1.494041" z3="2.212513"/>
<atom elementType="O" id="a4" x3="-3.854827" y3="0.619593" z3="-1.482321"/>
<atom elementType="O" id="a5" x3="-2.962882" y3="-0.091416" z3="0.45468"/>
<atom elementType="C" id="a6" x3="-3.90831" y3="0.105337" z3="-0.29519"/>
<atom elementType="H" id="a7" x3="-4.933392" y3="-0.159026" z3="0.017241"/>
<atom elementType="C" id="a8" x3="0.71116" y3="1.770121" z3="1.582705"/>
<atom elementType="H" id="a9" x3="1.571715" y3="2.263608" z3="2.081173"/>
<atom elementType="C" id="a10" x3="-0.545692" y3="1.069132" z3="-2.594345"/>
<atom elementType="C" id="a11" x3="-0.950603" y3="0.12304" z3="-1.641943"/>
<atom elementType="C" id="a12" x3="-1.259041" y3="-1.180412" z3="-2.059781"/>
<atom elementType="C" id="a13" x3="-0.465791" y3="0.717644" z3="-3.94423"/>
<atom elementType="C" id="a14" x3="-0.77143" y3="-0.579407" z3="-4.352454"/>
<atom elementType="C" id="a15" x3="-1.162265" y3="-1.528095" z3="-3.407483"/>
<atom elementType="H" id="a16" x3="-1.57273" y3="-1.931865" z3="-1.329582"/>
<atom elementType="H" id="a17" x3="-1.395848" y3="-2.549079" z3="-3.720555"/>
<atom elementType="H" id="a18" x3="-0.272209" y3="2.07872" z3="-2.276764"/>
<atom elementType="H" id="a19" x3="-2.906511" y3="0.741171" z3="-1.740653"/>
<atom elementType="H" id="a20" x3="-0.15229" y3="1.464164" z3="-4.678556"/>
<atom elementType="H" id="a21" x3="-0.700601" y3="-0.853462" z3="-5.407612"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" 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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0216,.631,.2385;.828,1.4935,.3452;-.3251,1.494,2.2125;-3.8548,.6196,-1.4823;-2.9629,-.0914,.4547;-3.9083,.1053,-.2952;-4.9334,-.159,.0172;.7112,1.7701,1.5827;1.5717,2.2636,2.0812;-.5457,1.0691,-2.5943;-.9506,.123,-1.6419;-1.259,-1.1804,-2.0598;-.4658,.7176,-3.9442;-.7714,-.5794,-4.3525;-1.1623,-1.5281,-3.4075;-1.5727,-1.9319,-1.3296;-1.3958,-2.5491,-3.7206;-.2722,2.0787,-2.2768;-2.9065,.7412,-1.7407;-.1523,1.4642,-4.6786;-.7006,-.8535,-5.4076;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.022795" y3="0.629331" z3="0.237442"/>
<atom elementType="O" id="a2" x3="0.823869" y3="1.499118" z3="0.341049"/>
<atom elementType="O" id="a3" x3="-0.321042" y3="1.490257" z3="2.213654"/>
<atom elementType="O" id="a4" x3="-3.85726" y3="0.623834" z3="-1.475536"/>
<atom elementType="O" id="a5" x3="-2.961242" y3="-0.100934" z3="0.454928"/>
<atom elementType="C" id="a6" x3="-3.90805" y3="0.10091" z3="-0.292109"/>
<atom elementType="H" id="a7" x3="-4.932442" y3="-0.166716" z3="0.019883"/>
<atom elementType="C" id="a8" x3="0.710583" y3="1.773491" z3="1.579556"/>
<atom elementType="H" id="a9" x3="1.570256" y3="2.27293" z3="2.073676"/>
<atom elementType="C" id="a10" x3="-0.542612" y3="1.068005" z3="-2.593579"/>
<atom elementType="C" id="a11" x3="-0.955547" y3="0.123374" z3="-1.643123"/>
<atom elementType="C" id="a12" x3="-1.265841" y3="-1.179349" z3="-2.061808"/>
<atom elementType="C" id="a13" x3="-0.458952" y3="0.7164" z3="-3.94298"/>
<atom elementType="C" id="a14" x3="-0.767748" y3="-0.579591" z3="-4.352442"/>
<atom elementType="C" id="a15" x3="-1.165205" y3="-1.52708" z3="-3.409288"/>
<atom elementType="H" id="a16" x3="-1.58512" y3="-1.929751" z3="-1.33296"/>
<atom elementType="H" id="a17" x3="-1.400971" y3="-2.547237" z3="-3.723401"/>
<atom elementType="H" id="a18" x3="-0.267004" y3="2.07666" z3="-2.27502"/>
<atom elementType="H" id="a19" x3="-2.908943" y3="0.746587" z3="-1.733981"/>
<atom elementType="H" id="a20" x3="-0.139983" y3="1.461868" z3="-4.676014"/>
<atom elementType="H" id="a21" x3="-0.694286" y3="-0.853787" z3="-5.407388"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0228,.6293,.2374;.8239,1.4991,.341;-.321,1.4903,2.2137;-3.8573,.6238,-1.4755;-2.9612,-.1009,.4549;-3.908,.1009,-.2921;-4.9324,-.1667,.0199;.7106,1.7735,1.5796;1.5703,2.2729,2.0737;-.5426,1.068,-2.5936;-.9555,.1234,-1.6431;-1.2658,-1.1793,-2.0618;-.459,.7164,-3.943;-.7677,-.5796,-4.3524;-1.1652,-1.5271,-3.4093;-1.5851,-1.9298,-1.333;-1.401,-2.5472,-3.7234;-.267,2.0767,-2.275;-2.9089,.7466,-1.734;-.14,1.4619,-4.676;-.6943,-.8538,-5.4074;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.024204" y3="0.626759" z3="0.237071"/>
<atom elementType="O" id="a2" x3="0.81994" y3="1.503408" z3="0.33831"/>
<atom elementType="O" id="a3" x3="-0.317723" y3="1.487213" z3="2.215527"/>
<atom elementType="O" id="a4" x3="-3.857477" y3="0.628432" z3="-1.469761"/>
<atom elementType="O" id="a5" x3="-2.960213" y3="-0.111176" z3="0.455037"/>
<atom elementType="C" id="a6" x3="-3.907254" y3="0.097008" z3="-0.290244"/>
<atom elementType="H" id="a7" x3="-4.931547" y3="-0.172466" z3="0.020633"/>
<atom elementType="C" id="a8" x3="0.709504" y3="1.777002" z3="1.577449"/>
<atom elementType="H" id="a9" x3="1.567679" y3="2.283428" z3="2.067078"/>
<atom elementType="C" id="a10" x3="-0.539259" y3="1.066688" z3="-2.592899"/>
<atom elementType="C" id="a11" x3="-0.958412" y3="0.123171" z3="-1.644045"/>
<atom elementType="C" id="a12" x3="-1.271131" y3="-1.178709" z3="-2.063501"/>
<atom elementType="C" id="a13" x3="-0.453656" y3="0.715257" z3="-3.942046"/>
<atom elementType="C" id="a14" x3="-0.765922" y3="-0.579604" z3="-4.352623"/>
<atom elementType="C" id="a15" x3="-1.168424" y3="-1.526246" z3="-3.410991"/>
<atom elementType="H" id="a16" x3="-1.594376" y3="-1.928414" z3="-1.335707"/>
<atom elementType="H" id="a17" x3="-1.406286" y3="-2.545631" z3="-3.725997"/>
<atom elementType="H" id="a18" x3="-0.260889" y3="2.074218" z3="-2.273289"/>
<atom elementType="H" id="a19" x3="-2.908981" y3="0.751762" z3="-1.727789"/>
<atom elementType="H" id="a20" x3="-0.130145" y3="1.459754" z3="-4.674071"/>
<atom elementType="H" id="a21" x3="-0.69156" y3="-0.853534" z3="-5.407586"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0242,.6268,.2371;.8199,1.5034,.3383;-.3177,1.4872,2.2155;-3.8575,.6284,-1.4698;-2.9602,-.1112,.455;-3.9073,.097,-.2902;-4.9315,-.1725,.0206;.7095,1.777,1.5774;1.5677,2.2834,2.0671;-.5393,1.0667,-2.5929;-.9584,.1232,-1.644;-1.2711,-1.1787,-2.0635;-.4537,.7153,-3.942;-.7659,-.5796,-4.3526;-1.1684,-1.5262,-3.411;-1.5944,-1.9284,-1.3357;-1.4063,-2.5456,-3.726;-.2609,2.0742,-2.2733;-2.909,.7518,-1.7278;-.1301,1.4598,-4.6741;-.6916,-.8535,-5.4076;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.025572" y3="0.62144" z3="0.237561"/>
<atom elementType="O" id="a2" x3="0.815556" y3="1.506993" z3="0.336599"/>
<atom elementType="O" id="a3" x3="-0.314088" y3="1.485405" z3="2.218947"/>
<atom elementType="O" id="a4" x3="-3.855666" y3="0.635736" z3="-1.463124"/>
<atom elementType="O" id="a5" x3="-2.959472" y3="-0.125807" z3="0.454245"/>
<atom elementType="C" id="a6" x3="-3.905868" y3="0.092395" z3="-0.289316"/>
<atom elementType="H" id="a7" x3="-4.930586" y3="-0.178353" z3="0.019226"/>
<atom elementType="C" id="a8" x3="0.707642" y3="1.782566" z3="1.575835"/>
<atom elementType="H" id="a9" x3="1.562765" y3="2.300205" z3="2.05907"/>
<atom elementType="C" id="a10" x3="-0.534205" y3="1.06408" z3="-2.59152"/>
<atom elementType="C" id="a11" x3="-0.959221" y3="0.121253" z3="-1.64462"/>
<atom elementType="C" id="a12" x3="-1.276322" y3="-1.179062" z3="-2.065577"/>
<atom elementType="C" id="a13" x3="-0.448424" y3="0.71379" z3="-3.940829"/>
<atom elementType="C" id="a14" x3="-0.7658" y3="-0.579281" z3="-4.353229"/>
<atom elementType="C" id="a15" x3="-1.173235" y3="-1.525479" z3="-3.413451"/>
<atom elementType="H" id="a16" x3="-1.603079" y3="-1.92844" z3="-1.33906"/>
<atom elementType="H" id="a17" x3="-1.414289" y3="-2.543669" z3="-3.729851"/>
<atom elementType="H" id="a18" x3="-0.251364" y3="2.069739" z3="-2.270023"/>
<atom elementType="H" id="a19" x3="-2.906887" y3="0.759448" z3="-1.72019"/>
<atom elementType="H" id="a20" x3="-0.120306" y3="1.457478" z3="-4.671613"/>
<atom elementType="H" id="a21" x3="-0.691914" y3="-0.852117" z3="-5.408524"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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="-1.026233" y3="0.614379" z3="0.239129"/>
<atom elementType="O" id="a2" x3="0.8121" y3="1.509047" z3="0.336323"/>
<atom elementType="O" id="a3" x3="-0.310023" y3="1.486558" z3="2.223601"/>
<atom elementType="O" id="a4" x3="-3.852991" y3="0.641959" z3="-1.457874"/>
<atom elementType="O" id="a5" x3="-2.959757" y3="-0.140949" z3="0.452734"/>
<atom elementType="C" id="a6" x3="-3.904897" y3="0.087352" z3="-0.289637"/>
<atom elementType="H" id="a7" x3="-4.930397" y3="-0.18372" z3="0.016116"/>
<atom elementType="C" id="a8" x3="0.706037" y3="1.78976" z3="1.574929"/>
<atom elementType="H" id="a9" x3="1.55714" y3="2.320723" z3="2.050829"/>
<atom elementType="C" id="a10" x3="-0.527623" y3="1.060465" z3="-2.589171"/>
<atom elementType="C" id="a11" x3="-0.95715" y3="0.117686" z3="-1.644345"/>
<atom elementType="C" id="a12" x3="-1.280747" y3="-1.180251" z3="-2.067711"/>
<atom elementType="C" id="a13" x3="-0.443783" y3="0.712418" z3="-3.939193"/>
<atom elementType="C" id="a14" x3="-0.767535" y3="-0.578233" z3="-4.354134"/>
<atom elementType="C" id="a15" x3="-1.179379" y3="-1.524461" z3="-3.41632"/>
<atom elementType="H" id="a16" x3="-1.610272" y3="-1.929734" z3="-1.342601"/>
<atom elementType="H" id="a17" x3="-1.424875" y3="-2.540984" z3="-3.73462"/>
<atom elementType="H" id="a18" x3="-0.238897" y3="2.063595" z3="-2.264993"/>
<atom elementType="H" id="a19" x3="-2.904079" y3="0.766146" z3="-1.713911"/>
<atom elementType="H" id="a20" x3="-0.111709" y3="1.455734" z3="-4.668561"/>
<atom elementType="H" id="a21" x3="-0.695263" y3="-0.849171" z3="-5.410031"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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="-1.026498" y3="0.611627" z3="0.240572"/>
<atom elementType="O" id="a2" x3="0.812209" y3="1.506676" z3="0.336851"/>
<atom elementType="O" id="a3" x3="-0.308499" y3="1.489571" z3="2.225194"/>
<atom elementType="O" id="a4" x3="-3.852189" y3="0.641223" z3="-1.458816"/>
<atom elementType="O" id="a5" x3="-2.962332" y3="-0.142114" z3="0.452918"/>
<atom elementType="C" id="a6" x3="-3.906396" y3="0.087314" z3="-0.29036"/>
<atom elementType="H" id="a7" x3="-4.932624" y3="-0.181827" z3="0.014607"/>
<atom elementType="C" id="a8" x3="0.706551" y3="1.791452" z3="1.574629"/>
<atom elementType="H" id="a9" x3="1.55716" y3="2.325305" z3="2.048219"/>
<atom elementType="C" id="a10" x3="-0.526265" y3="1.059451" z3="-2.587846"/>
<atom elementType="C" id="a11" x3="-0.954626" y3="0.115768" z3="-1.643533"/>
<atom elementType="C" id="a12" x3="-1.279771" y3="-1.181433" z3="-2.067999"/>
<atom elementType="C" id="a13" x3="-0.443984" y3="0.712701" z3="-3.938416"/>
<atom elementType="C" id="a14" x3="-0.76862" y3="-0.577347" z3="-4.354391"/>
<atom elementType="C" id="a15" x3="-1.179984" y3="-1.524352" z3="-3.416973"/>
<atom elementType="H" id="a16" x3="-1.60862" y3="-1.931523" z3="-1.343213"/>
<atom elementType="H" id="a17" x3="-1.426419" y3="-2.540417" z3="-3.736009"/>
<atom elementType="H" id="a18" x3="-0.236523" y3="2.061944" z3="-2.262552"/>
<atom elementType="H" id="a19" x3="-2.903226" y3="0.764875" z3="-1.714333"/>
<atom elementType="H" id="a20" x3="-0.112533" y3="1.456677" z3="-4.667394"/>
<atom elementType="H" id="a21" x3="-0.697145" y3="-0.847251" z3="-5.4106"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0265,.6116,.2406;.8122,1.5067,.3369;-.3085,1.4896,2.2252;-3.8522,.6412,-1.4588;-2.9623,-.1421,.4529;-3.9064,.0873,-.2904;-4.9326,-.1818,.0146;.7066,1.7915,1.5746;1.5572,2.3253,2.0482;-.5263,1.0595,-2.5878;-.9546,.1158,-1.6435;-1.2798,-1.1814,-2.068;-.444,.7127,-3.9384;-.7686,-.5773,-4.3544;-1.18,-1.5244,-3.417;-1.6086,-1.9315,-1.3432;-1.4264,-2.5404,-3.736;-.2365,2.0619,-2.2626;-2.9032,.7649,-1.7143;-.1125,1.4567,-4.6674;-.6971,-.8473,-5.4106;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.026974" y3="0.612346" z3="0.241991"/>
<atom elementType="O" id="a2" x3="0.814235" y3="1.501644" z3="0.336891"/>
<atom elementType="O" id="a3" x3="-0.307477" y3="1.494426" z3="2.224746"/>
<atom elementType="O" id="a4" x3="-3.854147" y3="0.633124" z3="-1.464379"/>
<atom elementType="O" id="a5" x3="-2.967237" y3="-0.133085" z3="0.454887"/>
<atom elementType="C" id="a6" x3="-3.910582" y3="0.089738" z3="-0.290916"/>
<atom elementType="H" id="a7" x3="-4.937379" y3="-0.17585" z3="0.015096"/>
<atom elementType="C" id="a8" x3="0.709211" y3="1.789566" z3="1.573851"/>
<atom elementType="H" id="a9" x3="1.562494" y3="2.318802" z3="2.04788"/>
<atom elementType="C" id="a10" x3="-0.527646" y3="1.060451" z3="-2.58678"/>
<atom elementType="C" id="a11" x3="-0.951962" y3="0.115397" z3="-1.642216"/>
<atom elementType="C" id="a12" x3="-1.276009" y3="-1.181947" z3="-2.067066"/>
<atom elementType="C" id="a13" x3="-0.446243" y3="0.714331" z3="-3.937758"/>
<atom elementType="C" id="a14" x3="-0.768544" y3="-0.576165" z3="-4.353946"/>
<atom elementType="C" id="a15" x3="-1.177227" y3="-1.524219" z3="-3.416104"/>
<atom elementType="H" id="a16" x3="-1.602673" y3="-1.932767" z3="-1.342016"/>
<atom elementType="H" id="a17" x3="-1.422653" y3="-2.540503" z3="-3.735252"/>
<atom elementType="H" id="a18" x3="-0.239668" y3="2.063384" z3="-2.261217"/>
<atom elementType="H" id="a19" x3="-2.905332" y3="0.755799" z3="-1.720081"/>
<atom elementType="H" id="a20" x3="-0.117647" y3="1.459495" z3="-4.666822"/>
<atom elementType="H" id="a21" x3="-0.696875" y3="-0.845646" z3="-5.410232"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.027,.6123,.242;.8142,1.5016,.3369;-.3075,1.4944,2.2247;-3.8541,.6331,-1.4644;-2.9672,-.1331,.4549;-3.9106,.0897,-.2909;-4.9374,-.1759,.0151;.7092,1.7896,1.5739;1.5625,2.3188,2.0479;-.5276,1.0605,-2.5868;-.952,.1154,-1.6422;-1.276,-1.1819,-2.0671;-.4462,.7143,-3.9378;-.7685,-.5762,-4.3539;-1.1772,-1.5242,-3.4161;-1.6027,-1.9328,-1.342;-1.4227,-2.5405,-3.7353;-.2397,2.0634,-2.2612;-2.9053,.7558,-1.7201;-.1176,1.4595,-4.6668;-.6969,-.8456,-5.4102;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.02767" y3="0.612816" z3="0.242246"/>
<atom elementType="O" id="a2" x3="0.814232" y3="1.500303" z3="0.335303"/>
<atom elementType="O" id="a3" x3="-0.305008" y3="1.496607" z3="2.224825"/>
<atom elementType="O" id="a4" x3="-3.857049" y3="0.629143" z3="-1.465754"/>
<atom elementType="O" id="a5" x3="-2.969601" y3="-0.130331" z3="0.45574"/>
<atom elementType="C" id="a6" x3="-3.913255" y3="0.089476" z3="-0.290409"/>
<atom elementType="H" id="a7" x3="-4.940014" y3="-0.175476" z3="0.016264"/>
<atom elementType="C" id="a8" x3="0.711199" y3="1.789286" z3="1.572201"/>
<atom elementType="H" id="a9" x3="1.566066" y3="2.317304" z3="2.044813"/>
<atom elementType="C" id="a10" x3="-0.527576" y3="1.06086" z3="-2.585682"/>
<atom elementType="C" id="a11" x3="-0.952631" y3="0.115571" z3="-1.641692"/>
<atom elementType="C" id="a12" x3="-1.276297" y3="-1.181713" z3="-2.067006"/>
<atom elementType="C" id="a13" x3="-0.445106" y3="0.714984" z3="-3.93665"/>
<atom elementType="C" id="a14" x3="-0.767002" y3="-0.575447" z3="-4.353379"/>
<atom elementType="C" id="a15" x3="-1.176444" y3="-1.523663" z3="-3.416021"/>
<atom elementType="H" id="a16" x3="-1.603667" y3="-1.932574" z3="-1.342303"/>
<atom elementType="H" id="a17" x3="-1.421736" y3="-2.539843" z3="-3.735615"/>
<atom elementType="H" id="a18" x3="-0.240028" y3="2.063763" z3="-2.259707"/>
<atom elementType="H" id="a19" x3="-2.908345" y3="0.751599" z3="-1.72173"/>
<atom elementType="H" id="a20" x3="-0.116095" y3="1.460415" z3="-4.665257"/>
<atom elementType="H" id="a21" x3="-0.694307" y3="-0.844758" z3="-5.40963"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0277,.6128,.2422;.8142,1.5003,.3353;-.305,1.4966,2.2248;-3.857,.6291,-1.4658;-2.9696,-.1303,.4557;-3.9133,.0895,-.2904;-4.94,-.1755,.0163;.7112,1.7893,1.5722;1.5661,2.3173,2.0448;-.5276,1.0609,-2.5857;-.9526,.1156,-1.6417;-1.2763,-1.1817,-2.067;-.4451,.715,-3.9367;-.767,-.5754,-4.3534;-1.1764,-1.5237,-3.416;-1.6037,-1.9326,-1.3423;-1.4217,-2.5398,-3.7356;-.24,2.0638,-2.2597;-2.9083,.7516,-1.7217;-.1161,1.4604,-4.6653;-.6943,-.8448,-5.4096;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.029545" y3="0.615426" z3="0.242032"/>
<atom elementType="O" id="a2" x3="0.813899" y3="1.498157" z3="0.332312"/>
<atom elementType="O" id="a3" x3="-0.301587" y3="1.498457" z3="2.224246"/>
<atom elementType="O" id="a4" x3="-3.8616" y3="0.622868" z3="-1.468398"/>
<atom elementType="O" id="a5" x3="-2.973134" y3="-0.124073" z3="0.457286"/>
<atom elementType="C" id="a6" x3="-3.91726" y3="0.090094" z3="-0.28966"/>
<atom elementType="H" id="a7" x3="-4.943882" y3="-0.174111" z3="0.018146"/>
<atom elementType="C" id="a8" x3="0.714445" y3="1.786921" z3="1.569567"/>
<atom elementType="H" id="a9" x3="1.572981" y3="2.310158" z3="2.040913"/>
<atom elementType="C" id="a10" x3="-0.529301" y3="1.062617" z3="-2.584716"/>
<atom elementType="C" id="a11" x3="-0.955108" y3="0.117174" z3="-1.641149"/>
<atom elementType="C" id="a12" x3="-1.276009" y3="-1.180834" z3="-2.066228"/>
<atom elementType="C" id="a13" x3="-0.444202" y3="0.716242" z3="-3.935298"/>
<atom elementType="C" id="a14" x3="-0.763903" y3="-0.574797" z3="-4.352025"/>
<atom elementType="C" id="a15" x3="-1.173613" y3="-1.523126" z3="-3.415021"/>
<atom elementType="H" id="a16" x3="-1.60401" y3="-1.931619" z3="-1.341712"/>
<atom elementType="H" id="a17" x3="-1.417264" y3="-2.539673" z3="-3.734701"/>
<atom elementType="H" id="a18" x3="-0.243998" y3="2.066192" z3="-2.258965"/>
<atom elementType="H" id="a19" x3="-2.912811" y3="0.744775" z3="-1.72439"/>
<atom elementType="H" id="a20" x3="-0.115061" y3="1.461901" z3="-4.663617"/>
<atom elementType="H" id="a21" x3="-0.689372" y3="-0.844429" z3="-5.408066"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" 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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0295,.6154,.242;.8139,1.4982,.3323;-.3016,1.4985,2.2242;-3.8616,.6229,-1.4684;-2.9731,-.1241,.4573;-3.9173,.0901,-.2897;-4.9439,-.1741,.0181;.7144,1.7869,1.5696;1.573,2.3102,2.0409;-.5293,1.0626,-2.5847;-.9551,.1172,-1.6411;-1.276,-1.1808,-2.0662;-.4442,.7162,-3.9353;-.7639,-.5748,-4.352;-1.1736,-1.5231,-3.415;-1.604,-1.9316,-1.3417;-1.4173,-2.5397,-3.7347;-.244,2.0662,-2.259;-2.9128,.7448,-1.7244;-.1151,1.4619,-4.6636;-.6894,-.8444,-5.4081;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.030656" y3="0.616533" z3="0.242014"/>
<atom elementType="O" id="a2" x3="0.813207" y3="1.497699" z3="0.331218"/>
<atom elementType="O" id="a3" x3="-0.299766" y3="1.498946" z3="2.224714"/>
<atom elementType="O" id="a4" x3="-3.862747" y3="0.62091" z3="-1.469591"/>
<atom elementType="O" id="a5" x3="-2.974264" y3="-0.123049" z3="0.457393"/>
<atom elementType="C" id="a6" x3="-3.918266" y3="0.08963" z3="-0.290134"/>
<atom elementType="H" id="a7" x3="-4.944875" y3="-0.174703" z3="0.017662"/>
<atom elementType="C" id="a8" x3="0.715701" y3="1.786261" z3="1.568751"/>
<atom elementType="H" id="a9" x3="1.575777" y3="2.308107" z3="2.038841"/>
<atom elementType="C" id="a10" x3="-0.529748" y3="1.063346" z3="-2.584266"/>
<atom elementType="C" id="a11" x3="-0.956177" y3="0.118006" z3="-1.640798"/>
<atom elementType="C" id="a12" x3="-1.276369" y3="-1.180218" z3="-2.065653"/>
<atom elementType="C" id="a13" x3="-0.443836" y3="0.71668" z3="-3.934657"/>
<atom elementType="C" id="a14" x3="-0.76313" y3="-0.574535" z3="-4.351261"/>
<atom elementType="C" id="a15" x3="-1.173142" y3="-1.522756" z3="-3.414395"/>
<atom elementType="H" id="a16" x3="-1.604652" y3="-1.930912" z3="-1.341181"/>
<atom elementType="H" id="a17" x3="-1.41629" y3="-2.539442" z3="-3.734008"/>
<atom elementType="H" id="a18" x3="-0.244796" y3="2.067053" z3="-2.25867"/>
<atom elementType="H" id="a19" x3="-2.913832" y3="0.742929" z3="-1.725247"/>
<atom elementType="H" id="a20" x3="-0.114251" y3="1.462175" z3="-4.662941"/>
<atom elementType="H" id="a21" x3="-0.688222" y3="-0.844341" z3="-5.407235"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" 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;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)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:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-1.0307,.6165,.242;.8132,1.4977,.3312;-.2998,1.4989,2.2247;-3.8627,.6209,-1.4696;-2.9743,-.123,.4574;-3.9183,.0896,-.2901;-4.9449,-.1747,.0177;.7157,1.7863,1.5688;1.5758,2.3081,2.0388;-.5297,1.0633,-2.5843;-.9562,.118,-1.6408;-1.2764,-1.1802,-2.0657;-.4438,.7167,-3.9347;-.7631,-.5745,-4.3513;-1.1731,-1.5228,-3.4144;-1.6047,-1.9309,-1.3412;-1.4163,-2.5394,-3.734;-.2448,2.0671,-2.2587;-2.9138,.7429,-1.7252;-.1143,1.4622,-4.6629;-.6882,-.8443,-5.4072;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-1.032115" y3="0.61778" z3="0.242099"/>
<atom elementType="O" id="a2" x3="0.812599" y3="1.495801" z3="0.330761"/>
<atom elementType="O" id="a3" x3="-0.298807" y3="1.49941" z3="2.225172"/>
<atom elementType="O" id="a4" x3="-3.862659" y3="0.621053" z3="-1.471483"/>
<atom elementType="O" id="a5" x3="-2.97547" y3="-0.121409" z3="0.456823"/>
<atom elementType="C" id="a6" x3="-3.918852" y3="0.090601" z3="-0.291705"/>
<atom elementType="H" id="a7" x3="-4.945641" y3="-0.17381" z3="0.015475"/>
<atom elementType="C" id="a8" x3="0.716824" y3="1.78431" z3="1.568526"/>
<atom elementType="H" id="a9" x3="1.579105" y3="2.303344" z3="2.037683"/>
<atom elementType="C" id="a10" x3="-0.531951" y3="1.064472" z3="-2.584159"/>
<atom elementType="C" id="a11" x3="-0.957032" y3="0.118871" z3="-1.640256"/>
<atom elementType="C" id="a12" x3="-1.274886" y3="-1.180119" z3="-2.064358"/>
<atom elementType="C" id="a13" x3="-0.445576" y3="0.717303" z3="-3.934338"/>
<atom elementType="C" id="a14" x3="-0.762917" y3="-0.574648" z3="-4.350275"/>
<atom elementType="C" id="a15" x3="-1.171186" y3="-1.523135" z3="-3.413034"/>
<atom elementType="H" id="a16" x3="-1.601941" y3="-1.931037" z3="-1.339574"/>
<atom elementType="H" id="a17" x3="-1.41261" y3="-2.540388" z3="-3.732134"/>
<atom elementType="H" id="a18" x3="-0.248643" y3="2.068841" z3="-2.259199"/>
<atom elementType="H" id="a19" x3="-2.91343" y3="0.742964" z3="-1.726253"/>
<atom elementType="H" id="a20" x3="-0.117144" y3="1.462896" z3="-4.663039"/>
<atom elementType="H" id="a21" x3="-0.688003" y3="-0.844779" z3="-5.406174"/>
</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:-1.0321,.6178,.2421;.8126,1.4958,.3308;-.2988,1.4994,2.2252;-3.8627,.6211,-1.4715;-2.9755,-.1214,.4568;-3.9189,.0906,-.2917;-4.9456,-.1738,.0155;.7168,1.7843,1.5685;1.5791,2.3033,2.0377;-.532,1.0645,-2.5842;-.957,.1189,-1.6403;-1.2749,-1.1801,-2.0644;-.4456,.7173,-3.9343;-.7629,-.5746,-4.3503;-1.1712,-1.5231,-3.413;-1.6019,-1.931,-1.3396;-1.4126,-2.5404,-3.7321;-.2486,2.0688,-2.2592;-2.9134,.743,-1.7263;-.1171,1.4629,-4.663;-.688,-.8448,-5.4062;/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="-1.032684" y3="0.618196" z3="0.242393"/>
<atom elementType="O" id="a2" x3="0.812085" y3="1.495236" z3="0.331096"/>
<atom elementType="O" id="a3" x3="-0.298521" y3="1.49978" z3="2.225941"/>
<atom elementType="O" id="a4" x3="-3.861815" y3="0.621949" z3="-1.472605"/>
<atom elementType="O" id="a5" x3="-2.975491" y3="-0.121716" z3="0.455801"/>
<atom elementType="C" id="a6" x3="-3.918399" y3="0.090556" z3="-0.293334"/>
<atom elementType="H" id="a7" x3="-4.945225" y3="-0.174514" z3="0.013168"/>
<atom elementType="C" id="a8" x3="0.717091" y3="1.783727" z3="1.568985"/>
<atom elementType="H" id="a9" x3="1.580372" y3="2.301654" z3="2.037511"/>
<atom elementType="C" id="a10" x3="-0.532722" y3="1.064847" z3="-2.58411"/>
<atom elementType="C" id="a11" x3="-0.956714" y3="0.119179" z3="-1.639765"/>
<atom elementType="C" id="a12" x3="-1.274215" y3="-1.180008" z3="-2.063501"/>
<atom elementType="C" id="a13" x3="-0.446834" y3="0.717463" z3="-3.934289"/>
<atom elementType="C" id="a14" x3="-0.763634" y3="-0.574752" z3="-4.349788"/>
<atom elementType="C" id="a15" x3="-1.170951" y3="-1.523269" z3="-3.412157"/>
<atom elementType="H" id="a16" x3="-1.600446" y3="-1.931025" z3="-1.338458"/>
<atom elementType="H" id="a17" x3="-1.411907" y3="-2.540751" z3="-3.730878"/>
<atom elementType="H" id="a18" x3="-0.249631" y3="2.06939" z3="-2.259485"/>
<atom elementType="H" id="a19" x3="-2.912534" y3="0.744444" z3="-1.726959"/>
<atom elementType="H" id="a20" x3="-0.119085" y3="1.463006" z3="-4.663345"/>
<atom elementType="H" id="a21" x3="-0.689073" y3="-0.845073" z3="-5.405665"/>
</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:-1.0327,.6182,.2424;.8121,1.4952,.3311;-.2985,1.4998,2.2259;-3.8618,.6219,-1.4726;-2.9755,-.1217,.4558;-3.9184,.0906,-.2933;-4.9452,-.1745,.0132;.7171,1.7837,1.569;1.5804,2.3017,2.0375;-.5327,1.0648,-2.5841;-.9567,.1192,-1.6398;-1.2742,-1.18,-2.0635;-.4468,.7175,-3.9343;-.7636,-.5748,-4.3498;-1.171,-1.5233,-3.4122;-1.6004,-1.931,-1.3385;-1.4119,-2.5408,-3.7309;-.2496,2.0694,-2.2595;-2.9125,.7444,-1.727;-.1191,1.463,-4.6633;-.6891,-.8451,-5.4057;/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">-737.359160415510</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.361236664616</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.362570933422</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363546451818</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363831142136</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363914573703</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363973146718</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363993612010</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364006051082</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364016490436</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364028943041</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364039614441</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364044021337</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364046681305</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364048070880</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364049090603</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364049648089</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364049735978</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364050031293</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">-0.251341 -0.120722 -0.157346 0.033828 -0.027848 0.192271 0.040832 0.146325 0.013914 -0.009525 -0.071423 -0.023822 -0.024570 -0.030554 -0.026944 0.045084 0.035452 0.050676 0.114220 0.036291 0.035202</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">17.7114 8.3662 8.3520 8.1585 8.2902 5.6689 0.9138 5.6225 0.9650 5.9765 6.3190 5.9998 6.0191 6.0124 6.0131 0.9702 0.9780 0.9620 0.7502 0.9759 0.9753</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">0.2886 -0.3662 -0.3520 -0.1585 -0.2902 0.3311 0.0862 0.3775 0.0350 0.0235 -0.3190 0.0002 -0.0191 -0.0124 -0.0131 0.0298 0.0220 0.0380 0.2498 0.0241 0.0247</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5530 2.1818 2.1602 2.3458 2.2624 4.0667 0.9843 3.9878 0.9851 3.8747 3.8351 3.8800 3.8645 3.8400 3.8732 0.9872 0.9814 0.9857 1.0163 0.9814 0.9814</array>
<array dataType="xsd:double" dictRef="o:bva" size="21">2.5530 2.1818 2.1602 2.3458 2.2624 4.0667 0.9843 3.9878 0.9851 3.8747 3.8351 3.8800 3.8645 3.8400 3.8732 0.9872 0.9814 0.9857 1.0163 0.9814 0.9814</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">0.5939 0.3843 0.4236 0.8920 0.1028 1.4027 1.5886 1.3595 0.8638 1.6874 0.9465 0.9465 1.3597 1.4027 0.9813 1.3598 1.4079 0.9741 1.3875 0.9825 1.3910 0.9841 0.9817</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">0.288629 -0.366161 -0.352015 -0.158516 -0.290220 0.331083 0.086175 0.377466 0.035044 0.023467 -0.318963 0.000193 -0.019124 -0.012400 -0.013067 0.029846 0.022014 0.037971 0.249759 0.024125 0.024695</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">-525.3345 -524.7442 -522.9998 -522.5417 -283.5292 -281.5511 -278.9863 -278.8212 -278.7717 -278.7508 -278.7375 -278.7195 -95.9196 -59.9944 -59.8966 -58.9735 -32.3719 -30.0234 -29.8413 -27.1024 -23.8647 -20.8355 -20.7561 -19.6144 -16.9116 -16.6763 -16.5407 -16.2066 -15.6096 -14.5598 -14.2112 -13.6995 -13.0679 -12.8004 -12.7416 -12.5369 -12.3659 -11.9002 -11.3192 -10.9136 -10.8881 -10.5922 -9.8494 -9.5838 -9.2455 -8.9513 -8.6419 -8.0626 -7.8325 -7.5538 -7.3931 -7.0199 -6.8070 -1.8679 -1.1687 -0.3284 -0.2669 0.5002 0.9371 1.2479 1.8591 1.9888 2.3520 2.6221 3.1885 3.4366 3.7494 3.9857 4.4562 4.9158 5.0742 5.5175 6.8667 7.4310 7.5146 7.7086 8.1605 8.2003 8.5989 9.1014 9.7825 10.1596 11.0116 11.3212 11.6435 11.8403 12.2578 12.3470 12.9130 13.1591 13.4158 13.6397 13.7009 14.0763 14.6072 14.6427 14.9874 15.3243 15.4336 15.8101 16.2453 16.4859 16.5192 16.8825 17.3039 17.3776 17.9465 18.1921 18.4576 18.6751 18.8780 19.5092 19.7432 19.8858 20.1889 20.9028 21.0714 21.4373 22.4594 22.6291 23.2538 24.2575 25.0351 25.2818 25.5704 26.3325 27.7720 28.3251 28.6552 29.1432 29.3901 29.8714 30.0171 30.3354 31.4196 31.9623 32.5906 33.7979 33.9388 34.4702 34.5538 34.6391 35.1404 35.7253 35.9981 36.8272 37.4245 37.5216 37.9396 39.2467 40.1457 40.8077 43.0472 43.2705 44.0141 44.1082 44.5316 45.0533 45.6094 45.8446 45.9474 46.6357 46.9927 47.5514 47.9605 48.2228 48.3278 48.6260 48.8360 49.4383 49.6621 50.9626 51.2522 53.0023 53.2034 53.2873 54.0567 54.3413 54.6540 54.7830 56.0054 56.9738 57.4723 58.3688 58.9113 59.1644 59.8811 61.3340 61.8643 62.4164 63.0230 63.5172 63.6795 64.1452 64.3998 64.6910 64.9960 65.4828 65.8025 66.0870 66.6057 67.0073 68.4639 69.4033 70.1721 70.9845 71.1625 72.0427 72.2388 72.3576 72.7494 73.7061 74.6289 74.7104 75.8381 76.7345 77.8932 78.0549 78.4885 78.7735 79.0641 80.9550 81.8781 82.8725 83.8199 84.4387 84.9493 85.8886 86.8258 87.4478 88.2684 94.0618 94.6155 97.3822 98.2400 98.7835 99.4932 102.9946 1400.4315</array>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
<array dataType="xsd:double" dictRef="cc:frequency" size="63">0.00 0.00 0.00 0.00 0.00 0.00 27.55 53.76 69.57 84.14 105.46 125.11 178.42 208.30 228.09 260.06 274.59 318.03 331.11 363.79 410.39 435.31 500.37 619.70 682.54 708.22 718.32 756.29 793.29 832.60 862.04 932.60 1002.45 1009.87 1026.29 1054.52 1061.21 1063.61 1095.67 1098.87 1169.11 1186.96 1250.68 1308.90 1331.21 1378.42 1402.02 1416.29 1428.66 1464.39 1502.29 1648.05 1653.55 1683.57 1794.59 3057.79 3147.32 3194.20 3201.99 3210.51 3217.31 3227.34 3415.60</array>
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<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1233.57773643</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1389.61384304</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">652.27754826</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.13040269</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">52.999986900548</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">52.999986900548</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">105.999973801096</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-66.701058078409</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.759530136910</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-70.460588215319</scalar>
</list>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022865632</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023015412</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022873223</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023015418</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023105125</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023122739</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023135792</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023142990</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023151626</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023165062</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023192257</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023236798</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023254628</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023253960</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023259587</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023260095</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023265685</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023269031</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023273089</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">-525.3834 -524.7151 -522.9156 -522.3847 -283.5510 -281.4445 -279.1200 -278.9096 -278.8975 -278.8813 -278.8545 -278.8234 -95.8470 -59.9444 -59.7964 -58.9126 -32.3402 -29.8991 -29.8380 -26.9826 -24.0007 -20.9544 -20.8787 -19.6910 -17.0275 -16.7677 -16.4974 -16.1604 -15.5969 -14.6558 -14.1981 -13.5965 -12.9550 -12.8817 -12.7775 -12.5634 -12.2395 -12.0031 -11.4341 -10.9510 -10.8998 -10.5487 -9.9452 -9.6127 -9.1879 -8.8605 -8.6175 -8.0980 -7.7345 -7.5641 -7.4363 -6.9538 -6.9424 -1.6897 -1.1748 -0.4680 -0.3979 0.5845 0.9683 1.1903 1.8250 2.0048 2.2931 2.5095 3.1605 3.3968 3.5782 3.9387 4.2693 4.8728 5.1026 5.4708 6.7655 7.3867 7.5525 7.5941 8.0651 8.2497 8.3529 9.3794 9.8116 10.0674 10.8117 11.2915 11.5913 11.9073 11.9575 12.3458 12.9345 13.1068 13.2423 13.6078 13.6609 13.9702 14.2520 14.7443 15.1467 15.4023 15.4824 15.7267 16.2943 16.3048 16.6438 16.8777 17.4521 17.5752 17.6707 17.8924 18.4345 18.6973 18.8033 18.9658 19.4886 19.8397 20.3444 20.5668 21.2722 21.5788 22.4325 22.6195 22.9199 24.7759 25.0708 25.7838 25.8334 26.5810 27.9649 28.4694 28.7140 28.8963 29.3253 29.7825 30.0580 30.1615 31.4203 31.9509 32.7283 33.4651 33.6129 34.1750 34.2586 34.7331 35.3773 35.4608 36.0120 36.8558 37.2268 37.4071 37.9789 39.2849 39.7116 40.7579 42.6297 43.3617 44.0133 44.1647 44.3154 45.1443 45.6769 45.7507 45.9928 46.6101 46.7540 47.5371 47.9114 48.0857 48.2522 48.5707 49.0601 49.3848 49.4402 50.8329 51.3579 52.9543 53.1547 53.2382 53.9781 54.1767 54.6566 54.7301 56.0466 57.0238 57.5418 58.1368 58.6675 58.9226 59.8069 61.7848 62.1498 62.3858 62.7728 63.3120 63.6237 63.8643 64.4368 64.7614 65.1149 65.6092 65.8111 66.2186 66.6651 66.9276 68.9597 69.3064 70.1135 70.9274 71.3502 71.9519 72.0639 72.3454 72.5943 73.7028 74.5497 74.6017 75.6113 76.6826 77.7188 77.9079 78.2565 78.6842 78.8615 80.9191 81.8933 82.8435 83.9998 84.4866 84.8549 86.0082 87.0310 87.4168 87.9404 94.1431 94.4164 97.5524 98.2107 98.9966 99.6686 103.2660 1400.8594</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">0.296018 -0.374041 -0.351499 -0.158343 -0.288250 0.326527 0.083527 0.368963 0.033414 -0.010893 -0.261582 -0.036148 -0.011294 -0.013619 -0.007787 0.034005 0.024375 0.045502 0.248627 0.026659 0.025838</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">-0.238365 -0.126950 -0.166588 0.034160 -0.029470 0.192053 0.038927 0.140296 0.012661 -0.018407 -0.050348 -0.032079 -0.024495 -0.034725 -0.025430 0.047222 0.036086 0.054327 0.118482 0.037011 0.035632</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">17.7040 8.3740 8.3515 8.1583 8.2883 5.6735 0.9165 5.6310 0.9666 6.0109 6.2616 6.0361 6.0113 6.0136 6.0078 0.9660 0.9756 0.9545 0.7514 0.9733 0.9742</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">0.2960 -0.3740 -0.3515 -0.1583 -0.2883 0.3265 0.0835 0.3690 0.0334 -0.0109 -0.2616 -0.0361 -0.0113 -0.0136 -0.0078 0.0340 0.0244 0.0455 0.2486 0.0267 0.0258</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5182 2.1745 2.1551 2.3463 2.2603 4.0801 0.9842 3.9997 0.9852 3.8664 3.8525 3.8883 3.8373 3.8335 3.8486 0.9871 0.9813 0.9882 1.0115 0.9814 0.9816</array>
<array dataType="xsd:double" dictRef="o:bva" size="21">2.5182 2.1745 2.1551 2.3463 2.2603 4.0801 0.9842 3.9997 0.9852 3.8664 3.8525 3.8883 3.8373 3.8335 3.8486 0.9871 0.9813 0.9882 1.0115 0.9814 0.9816</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">0.5937 0.3616 0.3987 0.9195 0.1022 1.3918 1.6149 1.3467 0.8833 1.7120 0.9455 0.9445 1.3679 1.3762 0.9856 1.3667 1.3940 0.9832 1.3900 0.9838 1.3857 0.9855 0.9824</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">-0.023273856</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364050129376</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">-10.17612 8.92754 -1.24857 -12.36533 12.07061 -0.29471 -68.01302 67.01922 -0.99380</array>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.62278</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.12479</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">-737.36405013</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.15168691</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01039440</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">-737.19913627</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01322694</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.15168691</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.16491386</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-737.19913627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.19819207</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">0.01863432</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01514385</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02030161</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05407978</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.19819207</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.05407978</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-737.25227185</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.11177828</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
