<?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/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.912909"
                        y3="-1.66826"
                        z3="-0.460966"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.943889"
                        y3="-1.373494"
                        z3="0.920978"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.909495"
                        y3="-0.360051"
                        z3="1.13966"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.468287"
                        y3="-0.021387"
                        z3="-0.113765"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.849478"
                        y3="-0.824583"
                        z3="-1.104802"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="0.162747"
                        y3="0.578851"
                        z3="-0.285672"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.59773"
                        y3="0.55249"
                        z3="1.276434"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.141295"
                        y3="-0.113371"
                        z3="0.231707"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.941691"
                        y3="-0.938347"
                        z3="-0.387691"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.874706"
                        y3="0.612698"
                        z3="-1.628393"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.641475"
                        y3="2.384346"
                        z3="0.054597"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.162244"
                        y3="0.09001"
                        z3="2.098839"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.331484"
                        y3="-1.853036"
                        z3="1.684311"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.221057"
                        y3="0.742846"
                        z3="-0.297811"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.044444"
                        y3="-0.785513"
                        z3="-2.174762"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.258992"
                        y3="-2.38778"
                        z3="-0.949913"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.170693"
                        y3="0.003663"
                        z3="2.116931"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.488151"
                        y3="0.431182"
                        z3="-2.419209"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.424995"
                        y3="2.717099"
                        z3="0.609911"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.22098"
                        y3="3.168147"
                        z3="-0.436142"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.730879"
                        y3="1.630659"
                        z3="1.379931"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.859397"
                        y3="-1.243208"
                        z3="0.129283"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.747934"
                        y3="-1.34296"
                        z3="-1.383457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C8H12N2Ti">
                  <atomArray count="8 12 2 1" elementType="C H N Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9129,-1.6683,-.461;.9439,-1.3735,.921;1.9095,-.3601,1.1397;2.4683,-.0214,-.1138;1.8495,-.8246,-1.1048;.1627,.5789,-.2857;-1.5977,.5525,1.2764;-2.1413,-.1134,.2317;-2.9417,-.9383,-.3877;-.8747,.6127,-1.6284;.6415,2.3843,.0546;2.1622,.09,2.0988;.3315,-1.853,1.6843;3.2211,.7428,-.2978;2.0444,-.7855,-2.1748;.259,-2.3878,-.9499;-1.1707,.0037,2.1169;-1.4882,.4312,-2.4192;1.425,2.7171,.6099;.221,3.1681,-.4361;-1.7309,1.6307,1.3799;-3.8594,-1.2432,.1293;-2.7479,-1.343,-1.3835;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</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">711</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">reaction-3_nebtsh_pbe0</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">96</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">231</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">835.6817973985 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">6.092e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.022 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">0.317 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.609 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">711</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">reaction-3_nebtsh_pbe0</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">96</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">231</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">832.9737702293 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">6.163e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.043 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">0.165 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.588 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="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX NEB-TS TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">neb</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">product "reaction-3_PROD_pbe0.xyz"</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxstep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 300</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</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="C"
                              id="a1"
                              x3="0.91984"
                              y3="-1.669591"
                              z3="-0.463839"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.945495"
                              y3="-1.37699"
                              z3="0.918618"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.907491"
                              y3="-0.361001"
                              z3="1.142144"/>
                        <atom elementType="C"
                              id="a4"
                              x3="2.469462"
                              y3="-0.018783"
                              z3="-0.108937"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.85595"
                              y3="-0.821833"
                              z3="-1.103348"/>
                        <atom elementType="Ti"
                              id="a6"
                              x3="0.161077"
                              y3="0.575077"
                              z3="-0.28746"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.595717"
                              y3="0.54935"
                              z3="1.281998"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.146521"
                              y3="-0.114937"
                              z3="0.243043"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.950903"
                              y3="-0.933346"
                              z3="-0.38345"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.87539"
                              y3="0.609136"
                              z3="-1.630187"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.638799"
                              y3="2.3823"
                              z3="0.045682"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.155841"
                              y3="0.088241"
                              z3="2.102931"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.332379"
                              y3="-1.859917"
                              z3="1.679294"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.221152"
                              y3="0.747636"
                              z3="-0.288841"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.055083"
                              y3="-0.781087"
                              z3="-2.17258"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.269931"
                              y3="-2.390707"
                              z3="-0.955918"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.166377"
                              y3="0.000312"
                              z3="2.12183"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.490741"
                              y3="0.434251"
                              z3="-2.421479"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.420894"
                              y3="2.718557"
                              z3="0.600812"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.218389"
                              y3="3.163008"
                              z3="-0.450067"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.721267"
                              y3="1.629138"
                              z3="1.383102"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-3.873048"
                              y3="-1.236058"
                              z3="0.126342"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.751818"
                              y3="-1.332753"
                              z3="-1.379688"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                     </bondArray>
                     <formula concise="C8H12N2Ti">
                        <atomArray count="8 12 2 1" elementType="C H N Ti"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">171.966</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9198,-1.6696,-.4638;.9455,-1.377,.9186;1.9075,-.361,1.1421;2.4695,-.0188,-.1089;1.8559,-.8218,-1.1033;.1611,.5751,-.2875;-1.5957,.5494,1.282;-2.1465,-.1149,.243;-2.9509,-.9333,-.3835;-.8754,.6091,-1.6302;.6388,2.3823,.0457;2.1558,.0882,2.1029;.3324,-1.8599,1.6793;3.2212,.7476,-.2888;2.0551,-.7811,-2.1726;.2699,-2.3907,-.9559;-1.1664,.0003,2.1218;-1.4907,.4343,-2.4215;1.4209,2.7186,.6008;.2184,3.163,-.4501;-1.7213,1.6291,1.3831;-3.873,-1.2361,.1263;-2.7518,-1.3328,-1.3797;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.923435"
                              y3="-1.670453"
                              z3="-0.467901"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.943629"
                              y3="-1.380552"
                              z3="0.915187"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.903412"
                              y3="-0.363509"
                              z3="1.144324"/>
                        <atom elementType="C"
                              id="a4"
                              x3="2.469469"
                              y3="-0.017979"
                              z3="-0.103951"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.860423"
                              y3="-0.819675"
                              z3="-1.102424"/>
                        <atom elementType="Ti"
                              id="a6"
                              x3="0.158877"
                              y3="0.572756"
                              z3="-0.289752"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.595079"
                              y3="0.549928"
                              z3="1.288061"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.151711"
                              y3="-0.115985"
                              z3="0.256878"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.95334"
                              y3="-0.933915"
                              z3="-0.377576"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.877362"
                              y3="0.609468"
                              z3="-1.631683"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.638016"
                              y3="2.380982"
                              z3="0.036419"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.147692"
                              y3="0.084141"
                              z3="2.106977"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.328776"
                              y3="-1.866256"
                              z3="1.67275"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.221295"
                              y3="0.749556"
                              z3="-0.279124"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.064177"
                              y3="-0.777241"
                              z3="-2.170835"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.276788"
                              y3="-2.392176"
                              z3="-0.963535"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.161816"
                              y3="0.003132"
                              z3="2.128075"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.495923"
                              y3="0.444378"
                              z3="-2.423078"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.419409"
                              y3="2.719683"
                              z3="0.590969"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.218273"
                              y3="3.15918"
                              z3="-0.463849"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.714773"
                              y3="1.631318"
                              z3="1.384528"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-3.879617"
                              y3="-1.238925"
                              z3="0.12277"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.74405"
                              y3="-1.327856"
                              z3="-1.373228"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                     </bondArray>
                     <formula concise="C8H12N2Ti">
                        <atomArray count="8 12 2 1" elementType="C H N Ti"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">171.966</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9234,-1.6705,-.4679;.9436,-1.3806,.9152;1.9034,-.3635,1.1443;2.4695,-.018,-.104;1.8604,-.8197,-1.1024;.1589,.5728,-.2898;-1.5951,.5499,1.2881;-2.1517,-.116,.2569;-2.9533,-.9339,-.3776;-.8774,.6095,-1.6317;.638,2.381,.0364;2.1477,.0841,2.107;.3288,-1.8663,1.6727;3.2213,.7496,-.2791;2.0642,-.7772,-2.1708;.2768,-2.3922,-.9635;-1.1618,.0031,2.1281;-1.4959,.4444,-2.4231;1.4194,2.7197,.591;.2183,3.1592,-.4638;-1.7148,1.6313,1.3845;-3.8796,-1.2389,.1228;-2.7441,-1.3279,-1.3732;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.93022"
                              y3="-1.670467"
                              z3="-0.473749"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.942334"
                              y3="-1.384856"
                              z3="0.910073"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.898682"
                              y3="-0.366134"
                              z3="1.147512"/>
                        <atom elementType="C"
                              id="a4"
                              x3="2.470527"
                              y3="-0.01569"
                              z3="-0.097296"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.868139"
                              y3="-0.815244"
                              z3="-1.100795"/>
                        <atom elementType="Ti"
                              id="a6"
                              x3="0.158359"
                              y3="0.570315"
                              z3="-0.292297"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.591269"
                              y3="0.549906"
                              z3="1.291963"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.154642"
                              y3="-0.115936"
                              z3="0.264401"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.96074"
                              y3="-0.92959"
                              z3="-0.370985"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.878251"
                              y3="0.603667"
                              z3="-1.633728"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.636053"
                              y3="2.38018"
                              z3="0.027613"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.136974"
                              y3="0.078892"
                              z3="2.112909"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.324588"
                              y3="-1.874568"
                              z3="1.662715"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.221728"
                              y3="0.753814"
                              z3="-0.266592"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.077562"
                              y3="-0.769251"
                              z3="-2.168008"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.287995"
                              y3="-2.392196"
                              z3="-0.975121"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.155499"
                              y3="0.002957"
                              z3="2.130799"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.498572"
                              y3="0.438568"
                              z3="-2.423801"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.416238"
                              y3="2.72173"
                              z3="0.582087"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.216198"
                              y3="3.155977"
                              z3="-0.476272"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.706221"
                              y3="1.632102"
                              z3="1.387043"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-3.888641"
                              y3="-1.231155"
                              z3="0.128263"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.75176"
                              y3="-1.323022"
                              z3="-1.366734"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                     </bondArray>
                     <formula concise="C8H12N2Ti">
                        <atomArray count="8 12 2 1" elementType="C H N Ti"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">171.966</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9302,-1.6705,-.4737;.9423,-1.3849,.9101;1.8987,-.3661,1.1475;2.4705,-.0157,-.0973;1.8681,-.8152,-1.1008;.1584,.5703,-.2923;-1.5913,.5499,1.292;-2.1546,-.1159,.2644;-2.9607,-.9296,-.371;-.8783,.6037,-1.6337;.6361,2.3802,.0276;2.137,.0789,2.1129;.3246,-1.8746,1.6627;3.2217,.7538,-.2666;2.0776,-.7693,-2.168;.288,-2.3922,-.9751;-1.1555,.003,2.1308;-1.4986,.4386,-2.4238;1.4162,2.7217,.5821;.2162,3.156,-.4763;-1.7062,1.6321,1.387;-3.8886,-1.2312,.1283;-2.7518,-1.323,-1.3667;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.935655"
                              y3="-1.6705"
                              z3="-0.48336"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.936722"
                              y3="-1.391163"
                              z3="0.90177"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.889811"
                              y3="-0.371907"
                              z3="1.1513"/>
                        <atom elementType="C"
                              id="a4"
                              x3="2.470483"
                              y3="-0.014704"
                              z3="-0.086983"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.876422"
                              y3="-0.810121"
                              z3="-1.099427"/>
                        <atom elementType="Ti"
                              id="a6"
                              x3="0.156445"
                              y3="0.567904"
                              z3="-0.29677"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.58844"
                              y3="0.553788"
                              z3="1.298083"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.158355"
                              y3="-0.115617"
                              z3="0.280331"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.962264"
                              y3="-0.930619"
                              z3="-0.35919"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.88189"
                              y3="0.601425"
                              z3="-1.635935"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.63551"
                              y3="2.379135"
                              z3="0.013942"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.120287"
                              y3="0.068852"
                              z3="2.120616"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.314153"
                              y3="-1.885491"
                              z3="1.647454"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.222291"
                              y3="0.756446"
                              z3="-0.246393"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.094486"
                              y3="-0.759361"
                              z3="-2.164804"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.298731"
                              y3="-2.391378"
                              z3="-0.99276"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.147286"
                              y3="0.010805"
                              z3="2.137304"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.507057"
                              y3="0.44426"
                              z3="-2.424277"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.415122"
                              y3="2.723714"
                              z3="0.567279"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.215904"
                              y3="3.151957"
                              z3="-0.494713"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.698249"
                              y3="1.637485"
                              z3="1.386692"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-3.892884"
                              y3="-1.233611"
                              z3="0.133669"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.745597"
                              y3="-1.321297"
                              z3="-1.353828"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                     </bondArray>
                     <formula concise="C8H12N2Ti">
                        <atomArray count="8 12 2 1" elementType="C H N Ti"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">171.966</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9357,-1.6705,-.4834;.9367,-1.3912,.9018;1.8898,-.3719,1.1513;2.4705,-.0147,-.087;1.8764,-.8101,-1.0994;.1564,.5679,-.2968;-1.5884,.5538,1.2981;-2.1584,-.1156,.2803;-2.9623,-.9306,-.3592;-.8819,.6014,-1.6359;.6355,2.3791,.0139;2.1203,.0689,2.1206;.3142,-1.8855,1.6475;3.2223,.7564,-.2464;2.0945,-.7594,-2.1648;.2987,-2.3914,-.9928;-1.1473,.0108,2.1373;-1.5071,.4443,-2.4243;1.4151,2.7237,.5673;.2159,3.152,-.4947;-1.6982,1.6375,1.3867;-3.8929,-1.2336,.1337;-2.7456,-1.3213,-1.3538;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.941992"
                              y3="-1.670759"
                              z3="-0.489158"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.935448"
                              y3="-1.39534"
                              z3="0.896655"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.885094"
                              y3="-0.374568"
                              z3="1.153942"/>
                        <atom elementType="C"
                              id="a4"
                              x3="2.471172"
                              y3="-0.012533"
                              z3="-0.080203"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.883639"
                              y3="-0.806118"
                              z3="-1.098072"/>
                        <atom elementType="Ti"
                              id="a6"
                              x3="0.155762"
                              y3="0.565276"
                              z3="-0.299748"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.584947"
                              y3="0.553883"
                              z3="1.301907"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.161361"
                              y3="-0.115326"
                              z3="0.288896"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.968667"
                              y3="-0.926333"
                              z3="-0.35235"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.882602"
                              y3="0.596199"
                              z3="-1.638413"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.633289"
                              y3="2.377988"
                              z3="0.00557"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.10986"
                              y3="0.063785"
                              z3="2.125716"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.310297"
                              y3="-1.89329"
                              z3="1.637786"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.222253"
                              y3="0.760607"
                              z3="-0.233469"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.107171"
                              y3="-0.751983"
                              z3="-2.162191"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.309374"
                              y3="-2.391701"
                              z3="-1.003834"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.140712"
                              y3="0.011252"
                              z3="2.139937"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.509638"
                              y3="0.439537"
                              z3="-2.425503"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.411755"
                              y3="2.725207"
                              z3="0.558845"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.213672"
                              y3="3.14855"
                              z3="-0.506488"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.690376"
                              y3="1.638327"
                              z3="1.388567"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-3.90109"
                              y3="-1.226522"
                              z3="0.138652"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.751386"
                              y3="-1.316139"
                              z3="-1.347042"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                     </bondArray>
                     <formula concise="C8H12N2Ti">
                        <atomArray count="8 12 2 1" elementType="C H N Ti"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">171.966</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.942,-1.6708,-.4892;.9354,-1.3953,.8967;1.8851,-.3746,1.1539;2.4712,-.0125,-.0802;1.8836,-.8061,-1.0981;.1558,.5653,-.2997;-1.5849,.5539,1.3019;-2.1614,-.1153,.2889;-2.9687,-.9263,-.3523;-.8826,.5962,-1.6384;.6333,2.378,.0056;2.1099,.0638,2.1257;.3103,-1.8933,1.6378;3.2223,.7606,-.2335;2.1072,-.752,-2.1622;.3094,-2.3917,-1.0038;-1.1407,.0113,2.1399;-1.5096,.4395,-2.4255;1.4118,2.7252,.5588;.2137,3.1486,-.5065;-1.6904,1.6383,1.3886;-3.9011,-1.2265,.1387;-2.7514,-1.3161,-1.347;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.948723"
                              y3="-1.670513"
                              z3="-0.499319"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.9302"
                              y3="-1.401712"
                              z3="0.887595"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.875941"
                              y3="-0.380227"
                              z3="1.157644"/>
                        <atom elementType="C"
                              id="a4"
                              x3="2.471264"
                              y3="-0.011021"
                              z3="-0.069565"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.893078"
                              y3="-0.800429"
                              z3="-1.096397"/>
                        <atom elementType="Ti"
                              id="a6"
                              x3="0.154626"
                              y3="0.562655"
                              z3="-0.304916"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.581175"
                              y3="0.558254"
                              z3="1.306535"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.164282"
                              y3="-0.113949"
                              z3="0.3014"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.971897"
                              y3="-0.925649"
                              z3="-0.33984"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.884971"
                              y3="0.591542"
                              z3="-1.641955"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.63213"
                              y3="2.376688"
                              z3="-0.006692"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.092164"
                              y3="0.053605"
                              z3="2.133417"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.299872"
                              y3="-1.904471"
                              z3="1.621107"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.222372"
                              y3="0.764087"
                              z3="-0.212691"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.12542"
                              y3="-0.740861"
                              z3="-2.158403"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.321909"
                              y3="-2.390301"
                              z3="-1.022668"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.131531"
                              y3="0.018676"
                              z3="2.143961"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.516226"
                              y3="0.438999"
                              z3="-2.426718"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.409683"
                              y3="2.726484"
                              z3="0.54621"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.212709"
                              y3="3.144889"
                              z3="-0.522434"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.682389"
                              y3="1.64368"
                              z3="1.388179"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-3.90549"
                              y3="-1.224941"
                              z3="0.149283"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.75213"
                              y3="-1.315488"
                              z3="-1.333732"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                     </bondArray>
                     <formula concise="C8H12N2Ti">
                        <atomArray count="8 12 2 1" elementType="C H N Ti"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">171.966</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9487,-1.6705,-.4993;.9302,-1.4017,.8876;1.8759,-.3802,1.1576;2.4713,-.011,-.0696;1.8931,-.8004,-1.0964;.1546,.5627,-.3049;-1.5812,.5583,1.3065;-2.1643,-.1139,.3014;-2.9719,-.9256,-.3398;-.885,.5915,-1.642;.6321,2.3767,-.0067;2.0922,.0536,2.1334;.2999,-1.9045,1.6211;3.2224,.7641,-.2127;2.1254,-.7409,-2.1584;.3219,-2.3903,-1.0227;-1.1315,.0187,2.144;-1.5162,.439,-2.4267;1.4097,2.7265,.5462;.2127,3.1449,-.5224;-1.6824,1.6437,1.3882;-3.9055,-1.2249,.1493;-2.7521,-1.3155,-1.3337;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.960494"
                              y3="-1.670521"
                              z3="-0.511223"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.926697"
                              y3="-1.409988"
                              z3="0.876764"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.86587"
                              y3="-0.386349"
                              z3="1.162604"/>
                        <atom elementType="C"
                              id="a4"
                              x3="2.472127"
                              y3="-0.007523"
                              z3="-0.055975"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.906836"
                              y3="-0.792472"
                              z3="-1.093533"/>
                        <atom elementType="Ti"
                              id="a6"
                              x3="0.153583"
                              y3="0.558062"
                              z3="-0.310747"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.574162"
                              y3="0.560002"
                              z3="1.31337"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.168616"
                              y3="-0.112864"
                              z3="0.31704"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.981892"
                              y3="-0.918051"
                              z3="-0.326258"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.887044"
                              y3="0.581126"
                              z3="-1.646179"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.628275"
                              y3="2.374727"
                              z3="-0.022812"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.070794"
                              y3="0.042126"
                              z3="2.143217"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.290829"
                              y3="-1.919581"
                              z3="1.600766"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.221949"
                              y3="0.771068"
                              z3="-0.186682"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.149988"
                              y3="-0.725765"
                              z3="-2.152759"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.341951"
                              y3="-2.389589"
                              z3="-1.045308"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.11839"
                              y3="0.02185"
                              z3="2.148676"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.522737"
                              y3="0.428741"
                              z3="-2.427543"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.404034"
                              y3="2.729504"
                              z3="0.529396"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.208294"
                              y3="3.138729"
                              z3="-0.544294"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.668872"
                              y3="1.646512"
                              z3="1.390936"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-3.918149"
                              y3="-1.212317"
                              z3="0.160612"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.76186"
                              y3="-1.307426"
                              z3="-1.320069"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                     </bondArray>
                     <formula concise="C8H12N2Ti">
                        <atomArray count="8 12 2 1" elementType="C H N Ti"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">171.966</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9605,-1.6705,-.5112;.9267,-1.41,.8768;1.8659,-.3863,1.1626;2.4721,-.0075,-.056;1.9068,-.7925,-1.0935;.1536,.5581,-.3107;-1.5742,.56,1.3134;-2.1686,-.1129,.317;-2.9819,-.9181,-.3263;-.887,.5811,-1.6462;.6283,2.3747,-.0228;2.0708,.0421,2.1432;.2908,-1.9196,1.6008;3.2219,.7711,-.1867;2.15,-.7258,-2.1528;.342,-2.3896,-1.0453;-1.1184,.0219,2.1487;-1.5227,.4287,-2.4275;1.404,2.7295,.5294;.2083,3.1387,-.5443;-1.6689,1.6465,1.3909;-3.9181,-1.2123,.1606;-2.7619,-1.3074,-1.3201;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.946686219822</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.946917274869</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947009079350</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947079809953</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947094889482</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947131050781</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947140234246</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947146986760</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947148236189</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947149098720</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="231">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="231">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="231"
                            units="nonsi:electronvolt">-4873.0758 -543.6043 -453.5017 -453.4868 -453.4277 -390.2510 -390.1926 -280.0077 -278.9018 -278.8078 -278.5369 -278.4861 -278.4356 -278.4212 -278.3962 -64.7743 -40.4984 -40.2528 -40.2059 -24.3870 -22.4342 -21.7007 -20.1603 -19.7221 -19.5378 -19.5054 -14.9587 -14.9358 -14.7622 -14.5964 -12.8930 -12.7580 -12.5982 -12.4054 -11.3276 -11.0121 -10.9540 -10.5202 -10.4885 -10.4619 -9.5098 -8.5761 -8.2001 -7.1658 -7.0333 -6.6364 -6.5058 -6.3321 -0.8434 -0.1888 0.1773 0.6043 0.7218 0.7440 1.0412 1.6731 2.1629 2.3294 2.6935 2.8639 3.0173 3.4218 3.8888 3.9609 4.0889 4.2785 4.8504 5.0854 5.3346 5.7013 6.5579 6.7049 6.7822 7.6703 8.0918 8.6087 8.7979 9.1590 9.4918 10.1712 11.2977 12.0742 12.4406 12.6798 13.0533 13.2120 13.2808 13.6447 13.9122 14.0971 14.8072 15.7699 15.9588 16.6300 17.1444 17.3167 17.4338 17.8314 17.9970 18.2822 18.5382 18.6661 18.9246 19.0542 19.3587 19.5004 19.7108 19.9584 20.4561 20.5789 20.7248 21.4985 21.6009 21.7282 22.0038 22.7151 22.9370 23.2247 23.3194 23.8641 24.3524 24.5581 25.0324 25.6002 25.8360 26.8823 28.0828 28.1711 28.6462 29.1162 29.4982 29.6882 30.0492 30.8362 32.5153 32.9737 33.8893 34.7007 34.9780 35.1012 35.4184 36.1506 36.8143 37.5628 38.1625 38.6771 40.0145 41.0918 41.3043 42.1777 42.7858 43.2232 44.3895 44.8842 45.0971 45.2418 45.6474 45.9918 46.5775 46.8721 47.4578 47.5902 48.0412 48.5816 48.9225 49.1212 49.2809 49.9121 50.1959 50.6944 50.8199 51.1306 51.3613 51.9504 52.4274 52.9821 53.5268 53.9879 54.4221 54.7661 55.2585 55.9936 56.4065 56.6574 56.7925 57.1677 57.9867 59.3095 60.0351 60.3711 60.6114 60.9475 61.0804 61.2895 61.3837 61.9146 62.8004 63.4792 64.1551 64.3864 64.4383 65.0421 68.2817 68.3951 69.1094 69.1644 69.5517 71.1983 71.3574 71.8140 73.1087 73.1949 74.1225 75.2419 75.5113 75.6498 76.9474 77.4291 77.5708 77.8649 79.8898 80.5395 83.7456 85.8409 86.0943 86.8288 89.1676 91.9539 94.1817 94.2414 95.1288</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="69">0.00 0.00 0.00 0.00 0.00 0.00 -221.15 16.97 32.88 140.92 162.78 166.02 193.26 241.59 270.02 283.69 330.42 352.85 379.22 420.65 464.53 482.03 503.29 526.96 577.50 621.26 626.79 690.45 726.96 751.77 791.03 798.42 803.94 827.09 849.53 852.29 892.18 909.43 922.10 960.47 982.65 997.96 1034.76 1037.59 1072.36 1075.65 1089.72 1174.00 1276.43 1382.17 1440.93 1442.94 1450.86 1490.10 1495.15 1500.05 1975.07 3145.57 3186.75 3248.39 3251.46 3260.42 3270.77 3276.53 3287.74 3295.16 3575.89 3641.55 3676.72</array>
                     <matrix cols="69"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="69">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001120 0.011951 -0.000239 0.002324 0.003200 0.000565 0.007356 -0.000429 0.002102 0.002512 0.008271 0.004671 -0.009647 0.020544 0.000722 0.002648 -0.001574 0.076118 0.111566 -0.031183 -0.140168 0.173102 0.127807 -0.357765 0.018157 0.006698 -0.025252 -0.257103 -0.092769 0.203396 0.039187 -0.002191 -0.052088 0.002097 -0.002530 0.004133 -0.001122 0.009377 -0.000510 0.003132 0.007653 0.005258 -0.018214 0.033311 -0.001048 -0.015193 0.026373 -0.002517 -0.339774 -0.222655 -0.040920 -0.409847 -0.118423 0.332057 0.083651 0.024979 -0.132167 -0.078822 -0.012780 0.032573 0.133223 -0.043362 0.005114 0.141945 0.088735 0.226376 -0.224115 -0.146244 -0.007120 -0.015547 0.031507 -0.134086 -0.148109 -0.066048 -0.112185 -0.142761 -0.104246 0.056579 -0.013938 -0.026272 0.138099 0.058581 0.063783 0.018095 0.002983 0.028317 -0.027877 0.017452 0.130421 -0.005655 0.055321 0.007315 0.052399 0.156661 -0.168246 0.157456 -0.041153 0.005409 0.002875 0.046634 0.023788 -0.067981 -0.224889 -0.181324 0.114212 -0.241892 -0.101750 -0.210023 0.023000 -0.032192 0.265980 0.161793 0.139511 0.039480 0.015414 0.083252 -0.250221 0.056492 0.227916 0.039280 -0.077182 -0.030494 0.039755 0.049861 0.016515 -0.068065 0.052515 0.028235 -0.065956 -0.037954 0.132124 -0.099656 0.192922 -0.214714 0.192902 0.197379 -0.248084 0.197664 0.143130 0.010094 -0.089818 0.021408 -0.064483 -0.073468 -0.049753 -0.021276 0.057305 0.027480 0.077284 0.120835 0.141135 0.103684 0.028070 -0.001764 -0.043564 -0.017207 0.068688 -0.048407 0.052541 -0.037157 0.035851 0.053357 -0.213479 0.209848 0.050691 -0.009269 -0.121466 -0.010541 -0.057020 -0.012291 -0.101606 -0.145459 -0.063207 0.102107 -0.010161 -0.140988 -0.146958 0.000367 0.127571 0.219674 0.219551 0.175979 0.044937 0.217085 0.005754 -0.182083 0.078914 -0.111902 0.005533 0.001370 -0.164708 -0.007863 -0.073190 0.040592 -0.110257 -0.076304 -0.051354 -0.148065 0.147912 -0.042950 0.104485 -0.220843 0.317203 0.098212 -0.343145 0.231196 0.019027 0.102741 -0.035356 0.043027 0.042942 0.023692 0.033746 -0.007373 0.071784 0.022768 0.024977 0.041195 0.030257 0.094506 -0.025110 0.040503 -0.029038 -0.074265 -0.098798 0.004904 0.083024 -0.020517 -0.011622 0.068604 -0.001168 0.014274 0.008359 0.044271 -0.138398 0.148594 -0.012484 0.013173 -0.135362 0.127100 -0.070466 0.132511 0.011032 0.034446 0.031828 0.032148 0.000163 0.064506 0.024972 0.142325 -0.072956 0.046912 0.159377 -0.093173 0.050766 0.023948 0.093437 -0.023146 -0.412531 0.592948 0.088934 0.040996 -0.239535 0.147556 -0.054976 -0.039781 0.342066 0.032149 0.086000 -0.035427 0.033438 -0.014645 0.063936 0.029319 -0.010321 0.054070 -0.022237 0.023584 0.045157 -0.019715 0.014157 0.044458 -0.029514 0.020268 0.051984 -0.020543 0.020144 0.056853 -0.018581 0.027921 0.050132 -0.024547 0.019704 -0.017797 0.042202 -0.199866 0.077219 -0.008756 -0.114577 0.052904 -0.002060 -0.019585 -0.082880 -0.072268 0.141648 0.027018 0.193187 -0.008666 -0.191643 -0.037113 0.020275 0.054098 -0.017370 0.004697 0.040139 -0.016238 0.016473 0.061521 -0.007235 0.025657 0.052182 -0.016634 0.020377 0.042278 0.135549 -0.260483 -0.011393 -0.185843 0.374375 0.056692 0.311098 -0.050185 -0.334085 0.273150 -0.018011 -0.275174 -0.025410 -0.218033 0.199062 0.010757 -0.134213 -0.124549 0.005276 0.151107 -0.152435 -0.077894 -0.027221 0.050528 -0.115099 0.039151 0.033454 -0.083473 0.008687 0.025471 -0.008605 -0.086289 0.032336 -0.006507 -0.109084 0.046767 0.040181 0.050428 -0.085529 0.228110 -0.150804 0.045351 0.165360 -0.048667 0.007117 0.044073 0.063304 0.014369 -0.022804 0.018431 -0.042064 -0.201398 0.087122 0.062046 -0.106380 0.047069 0.013547 -0.170299 0.102966 0.028020 0.044901 -0.138837 0.030153 0.054054 -0.189435 0.054511 -0.097662 -0.017559 0.063040 0.322990 -0.225169 -0.055378 -0.097735 0.005528 0.019591 -0.320349 0.159647 0.187878 -0.322246 0.076486 0.149677 0.160401 -0.176332 0.197970 0.115799 0.025042 0.114311 -0.116678 0.172381 -0.059875 0.040373 -0.062906 0.003660 0.074081 -0.104560 0.012024 0.066731 -0.096691 0.013702 0.020545 -0.044133 0.007433 0.005321 -0.027064 0.000555 -0.007930 -0.024930 0.031131 -0.048946 0.074168 0.063882 0.004273 0.094363 0.027310 0.132412 0.054806 -0.089022 -0.013639 0.109351 0.059420 -0.201186 0.046410 -0.160447 0.105688 -0.137834 0.022976 0.109140 -0.141716 0.018113 0.014025 -0.035893 0.012373 -0.019063 -0.000605 -0.003024 0.044828 -0.066445 0.001710 -0.036618 0.044129 0.040310 -0.125124 0.410209 0.070857 -0.258559 0.257729 -0.203600 -0.315525 -0.109390 -0.311420 -0.054724 0.068867 0.098749 0.100581 -0.055365 -0.204708 0.284741 0.121319 -0.089023 0.032614 -0.080570 -0.007326 -0.024029 -0.029949 -0.018797 -0.168501 0.114479 -0.041820 -0.190850 0.139069 -0.050783 -0.069289 0.015835 -0.026316 -0.039306 -0.052290 0.034142 0.082952 0.020619 0.105051 0.120640 0.109089 0.023890 0.203110 0.099595 -0.070622 0.056434 -0.071695 -0.042933 0.052370 -0.076628 0.016388 -0.263563 0.203859 -0.058836 0.016816 -0.075815 -0.014504 -0.315763 0.254000 -0.077577 -0.083356 0.022640 -0.028243 0.124029 -0.176372 0.009511 0.132261 -0.065395 0.024144 0.178347 -0.237597 -0.096891 0.056480 -0.115421 0.032821 0.127647 -0.059707 -0.022049 0.056397 0.002906 0.242538 0.214732 -0.040331 -0.129257 0.270973 0.207863 -0.101855 -0.057344 0.031812 0.068130 0.133186 -0.152427 0.100002 0.100303 -0.129058 0.092865 -0.085136 0.061949 0.062687 -0.175606 0.155513 0.040498 -0.043005 0.002297 -0.042200 0.122830 0.015897 -0.097133 0.056525 0.019594 -0.068441 -0.009876 -0.017206 0.073447 0.056995 0.023665 -0.123274 -0.006426 -0.016035 0.009158 0.219799 -0.251200 0.118916 0.259241 -0.273420 0.128029 -0.148005 0.123092 0.061821 -0.321192 0.296909 0.020543 -0.087275 0.058022 0.070029 0.210459 0.004656 -0.148520 0.105344 0.086251 -0.177651 -0.027641 -0.071001 0.071227 0.072376 0.016292 -0.006484 0.128560 0.012884 -0.070694 0.072169 -0.002520 0.221501 -0.154415 -0.049196 0.060618 0.117676 -0.192365 0.006049 0.030621 -0.110823 -0.011247 -0.129531 0.047043 -0.037729 -0.131239 0.051387 -0.046676 0.019591 -0.108309 -0.013632 0.038455 0.040199 0.047560 0.027048 -0.021646 -0.103531 -0.023134 -0.043221 -0.066837 -0.123449 -0.078606 0.114017 0.076342 0.193851 0.014235 -0.006077 0.072567 -0.026426 -0.230942 0.144512 -0.056651 0.066738 -0.149731 -0.006075 -0.231467 0.143215 -0.070370 0.057502 -0.157532 -0.008807 0.245029 -0.327697 0.030205 -0.078890 -0.012765 -0.044229 0.173761 0.176025 -0.058400 -0.046795 0.162521 -0.020947 0.009853 -0.004416 -0.164476 0.118171 -0.001450 -0.185139 -0.096779 0.078111 0.247491 -0.258864 -0.223165 0.148327 -0.086448 0.135877 -0.032318 -0.094973 0.150051 -0.029343 -0.001226 0.059912 -0.018224 0.056821 -0.005702 -0.008578 0.011177 0.044545 -0.014626 -0.011297 -0.105359 0.063009 0.057649 -0.050957 -0.016538 0.025987 0.060922 -0.078107 -0.009102 -0.037652 0.101725 0.145680 0.132113 -0.063341 -0.064544 -0.102843 -0.040975 -0.004675 0.074295 -0.024267 -0.164501 0.221715 -0.042683 0.107349 -0.053153 -0.000407 0.008910 0.052327 -0.014456 -0.167347 0.222471 -0.049084 -0.072664 -0.182919 -0.038005 0.249130 0.326929 -0.194633 -0.071869 0.125162 -0.169400 -0.130489 -0.294219 -0.294537 0.210500 -0.041214 0.066756 0.045645 0.035376 0.236615 -0.122607 -0.140707 0.123481 0.048307 -0.036113 0.007579 0.029927 -0.015243 0.001881 0.033140 -0.017701 -0.000615 0.059768 -0.049664 0.005377 0.066672 -0.056034 0.010220 -0.055829 0.049226 -0.015110 -0.054038 -0.083310 0.085132 -0.101664 0.206560 -0.084025 0.040243 -0.049084 0.072462 0.010410 -0.002876 -0.077033 0.013405 0.021668 -0.000271 0.042146 -0.024791 0.000594 0.044311 -0.026819 0.005969 0.092138 -0.080518 0.007622 0.121077 -0.107992 0.017645 0.078720 -0.068878 0.013871 -0.093516 -0.456715 -0.136843 0.173977 -0.225591 -0.149351 0.000549 -0.129078 0.108464 0.205452 0.106111 -0.028297 0.036087 -0.116279 0.512823 0.170354 -0.210943 0.202977 -0.007183 -0.060272 0.068892 0.047424 -0.018384 -0.015035 0.007106 0.017592 -0.016976 0.034994 -0.008598 -0.015217 0.072147 -0.052835 -0.007559 0.086028 -0.062891 -0.001005 -0.115623 0.020580 0.053964 0.046544 0.067650 -0.061245 0.129382 -0.099408 -0.005451 -0.007955 0.047539 -0.017167 -0.006730 0.036906 -0.031471 -0.007031 -0.014216 0.001497 0.048989 -0.014322 -0.015805 0.003866 0.016345 -0.019390 0.120489 -0.098757 -0.004404 0.140761 -0.109563 0.006516 0.068011 -0.037892 -0.014546 0.453973 0.304412 -0.113474 0.175530 -0.105742 -0.138301 0.078737 -0.135674 -0.046697 0.159202 0.030521 -0.068578 -0.410522 0.012639 -0.091006 0.162401 -0.123498 0.177441 -0.268817 0.271079 -0.155548 -0.010671 0.000681 0.002639 0.000759 -0.009415 0.005334 -0.007469 -0.001382 0.003772 -0.029389 0.021746 -0.000890 -0.028386 0.016223 -0.001686 0.054351 -0.007642 -0.021173 -0.175257 0.002889 0.075253 0.096170 -0.012170 -0.061627 -0.021950 0.022252 0.042381 0.021183 0.003215 -0.005780 0.027812 -0.025824 -0.024280 -0.011336 0.001707 0.003078 0.003117 -0.013000 0.005749 -0.053745 0.044453 -0.004772 -0.057858 0.042020 -0.005884 -0.030326 0.019280 0.002172 0.081642 0.034334 -0.032863 0.001926 0.059485 -0.004442 -0.027465 0.106888 -0.027073 -0.270552 -0.066564 0.167759 -0.647131 -0.079086 0.281131 0.186426 -0.102953 0.326923 -0.338812 0.144321 -0.064537 -0.003726 0.000854 -0.004431 -0.003102 -0.001595 -0.000746 -0.009079 0.001056 0.001036 -0.015068 0.006869 -0.001872 0.004324 -0.011969 0.000897 0.010484 -0.000172 0.013544 0.075875 0.020636 -0.067835 -0.126482 0.050726 0.018448 -0.013872 -0.033313 -0.018031 0.008813 -0.045355 0.013371 0.018825 0.014676 0.036122 -0.023670 0.018103 -0.003649 0.000711 -0.011437 -0.002873 -0.011710 0.003641 -0.002878 -0.004450 -0.004276 -0.000280 -0.010573 0.008837 -0.006766 0.355037 -0.022265 -0.237233 0.006631 0.102057 -0.020946 0.282152 0.214632 -0.456527 -0.433927 -0.095703 0.243650 -0.052361 -0.016196 0.115945 0.098537 -0.332800 0.006682 -0.002766 0.173531 -0.102159 0.007315 -0.006687 0.003035 0.015623 -0.017920 0.007279 0.006130 -0.015246 0.005841 0.002983 -0.007880 0.004953 0.009959 -0.011270 0.003882 -0.028241 0.013267 -0.014448 -0.044132 -0.019274 0.050653 0.084119 -0.024071 -0.011622 0.019097 0.023517 0.012706 0.003807 0.018338 -0.048846 -0.006868 0.012663 0.060380 -0.002466 -0.008273 0.004268 0.015467 -0.016356 0.007504 0.040572 -0.042225 0.012440 0.035410 -0.035057 0.007641 0.024312 -0.024821 0.006458 -0.273887 -0.011817 0.171948 0.059922 -0.130844 -0.055903 0.440912 0.104309 -0.626934 -0.246586 -0.088208 0.097015 0.129828 0.016803 -0.068980 -0.103378 0.290322 -0.046755 0.059818 -0.175726 0.103344 0.010647 -0.015228 -0.009357 -0.016745 0.007020 -0.014692 -0.006729 0.001698 -0.009242 -0.008978 0.000396 -0.011638 0.001320 -0.012885 -0.007934 -0.014716 0.007645 0.018187 -0.012598 -0.010870 0.008841 0.029009 -0.003496 -0.016887 -0.001260 0.001735 0.018214 0.082930 -0.122589 -0.023451 -0.025845 0.065974 -0.014820 0.005517 -0.013530 -0.005525 -0.021211 0.006848 -0.018490 0.003589 -0.012735 -0.017892 -0.020209 -0.000166 -0.011177 -0.010199 0.011314 -0.019649 -0.039750 -0.025812 0.013218 -0.257086 0.794178 0.011771 0.155031 -0.271315 -0.063238 0.173664 0.295156 0.188629 -0.001524 -0.010225 0.019433 -0.011894 0.074722 0.041178 -0.006325 -0.048122 0.038028 0.006743 -0.002295 -0.001089 -0.004061 0.004876 -0.001562 0.009815 -0.006183 -0.000434 0.008207 -0.007623 0.000498 0.010051 -0.006557 0.000808 -0.030285 0.008481 0.017185 0.024377 -0.008017 0.003592 0.008466 -0.012116 0.008617 0.004345 0.000629 -0.001746 0.013017 0.015620 -0.013807 0.073951 -0.021743 -0.112466 0.024257 -0.018405 0.001417 0.000243 0.000806 -0.001034 -0.006114 0.005548 -0.003566 0.019683 -0.009714 0.002531 0.019150 -0.014677 -0.000056 -0.122085 -0.012760 0.074420 0.151360 -0.000506 -0.117852 -0.224333 0.011798 0.285057 -0.532386 0.130099 0.664736 0.091145 0.005857 -0.044639 -0.070942 0.106382 -0.069821 0.071081 -0.078099 0.043364 -0.008957 0.010910 -0.007518 0.014850 -0.011520 -0.000586 0.005449 -0.007555 -0.004474 -0.002310 0.000127 -0.008149 0.033723 -0.029869 0.001426 -0.035417 0.012260 0.000044 -0.006047 -0.005451 0.010122 0.018451 -0.007076 -0.002830 0.003366 0.004688 0.003280 0.002070 -0.068619 -0.049101 0.111102 0.026540 0.062231 0.007007 0.001099 -0.009579 0.032433 -0.031339 0.001357 -0.035235 0.031162 -0.007118 0.048565 -0.048892 0.003143 0.007019 -0.001768 -0.009505 -0.026187 -0.001882 0.022981 -0.211813 0.285097 0.028024 -0.274134 0.651439 0.228360 -0.163691 -0.361569 -0.343526 0.025828 0.001626 -0.011402 -0.018858 0.055778 -0.005865 0.022079 -0.033520 0.022585 0.220723 -0.217672 0.050393 -0.151517 0.135016 -0.032044 0.033582 -0.008527 -0.005466 0.108755 -0.113646 0.034910 -0.213730 0.193873 -0.042164 -0.005358 0.010433 -0.001046 0.012624 -0.003068 -0.002602 -0.003365 -0.000672 0.002082 -0.001764 0.000105 -0.000877 0.001508 -0.010247 -0.020184 0.021790 -0.012227 0.024057 0.053977 -0.017044 -0.006983 -0.213786 0.194920 -0.046677 0.183958 -0.181650 0.055164 -0.348126 0.315096 -0.060053 0.372919 -0.384084 0.084891 -0.020260 -0.001846 0.013740 -0.033323 0.051685 -0.008832 -0.032367 0.165016 -0.007848 -0.086010 -0.137159 -0.088912 -0.016445 -0.008016 0.011229 0.007500 -0.018452 0.004933 -0.000424 0.011928 -0.005215 -0.058149 0.046890 -0.002073 0.173721 -0.175327 0.019101 -0.219772 0.226532 -0.036776 0.190596 -0.201202 0.026014 -0.076932 0.096498 -0.022027 -0.003169 0.001168 0.005810 -0.005804 0.008230 -0.002552 0.001845 -0.002857 -0.000100 -0.000741 -0.000217 0.000145 0.006878 -0.012136 -0.002549 0.004205 0.001433 -0.004592 -0.373407 0.380757 -0.069578 0.270246 -0.269551 0.040080 0.343463 -0.342973 0.052445 -0.120172 0.152203 -0.027041 -0.092798 0.076359 0.002289 0.006441 0.015880 -0.002338 -0.014263 0.070389 -0.007605 -0.023912 0.017015 0.025453 -0.042397 0.002769 0.038297 -0.013764 0.008550 -0.014755 0.003934 -0.004576 0.005536 -0.003532 0.003680 -0.001981 -0.006846 0.006563 0.002537 -0.008556 0.012246 0.007207 0.021815 -0.014060 0.003065 0.027068 -0.020177 0.012069 -0.011700 0.022454 -0.003095 -0.018681 -0.139592 -0.026786 -0.048533 -0.004006 0.023092 0.021579 0.005396 -0.016860 0.012143 0.005263 -0.003472 -0.070378 0.039833 0.049447 0.075154 0.347521 0.036349 -0.101903 0.122464 -0.027619 -0.044347 0.049939 0.001686 -0.095337 0.098600 0.006357 -0.002900 0.025477 -0.001454 0.031486 -0.038178 0.016315 0.103932 0.029543 -0.032434 0.452589 -0.041576 -0.339538 0.063669 0.325556 0.085929 0.157534 0.462177 0.134840 0.173170 0.036342 -0.087775 0.086758 -0.064642 0.082993 -0.086376 0.082109 -0.051091 0.000829 0.000679 0.004703 0.010768 -0.014306 0.004641 0.005756 -0.010933 -0.000071 -0.006357 0.005515 0.002272 -0.006092 0.005778 -0.003551 0.010928 0.017364 -0.012126 0.071941 0.013651 -0.012900 -0.013846 -0.006869 0.023487 -0.002096 -0.000536 -0.000164 -0.062191 -0.039610 0.033767 -0.010424 -0.032450 0.015659 -0.056000 0.045693 -0.010254 -0.050020 0.051177 -0.004730 0.007175 -0.005414 0.013162 0.063822 -0.066520 0.006483 -0.023632 0.023783 0.003420 -0.482737 0.000160 0.258766 0.479632 0.303877 -0.474777 -0.002664 -0.003937 -0.014487 0.036606 -0.076609 -0.095782 -0.233703 -0.028100 0.024434 0.052693 -0.125653 0.024716 -0.027122 0.141401 -0.061017 -0.000342 0.000500 0.001520 -0.002523 0.005401 -0.003437 -0.003946 0.006347 0.002676 -0.012627 0.005280 0.002209 -0.013708 0.008159 -0.004262 0.006666 0.025203 -0.010781 -0.096611 -0.013545 0.027708 0.028103 0.001301 -0.029347 0.009394 -0.001810 -0.000082 -0.043982 -0.038389 0.087529 -0.005935 -0.058259 -0.000248 0.038835 -0.030047 0.008627 0.011901 -0.025347 -0.009706 0.059290 -0.062676 0.016290 0.085732 -0.085763 0.010600 0.023283 -0.031641 0.017320 0.554691 0.008785 -0.287846 0.396178 0.236264 -0.321119 -0.028430 -0.021072 0.005444 -0.011106 -0.099331 -0.059811 0.368075 0.054796 -0.073632 -0.080718 0.205749 -0.040038 0.058484 -0.142957 0.069234 -0.017278 0.014998 -0.007316 -0.000975 0.006437 -0.001888 0.026161 -0.021632 0.008487 0.023730 -0.025337 0.006765 0.001690 -0.003825 -0.000568 -0.003239 -0.005184 -0.001869 0.044437 0.029752 -0.046809 0.001167 -0.011663 0.009330 -0.000152 -0.000780 0.006861 -0.006849 0.005144 0.018968 -0.002901 0.009241 0.004425 -0.189441 0.186588 -0.030566 -0.007412 0.007286 -0.005896 -0.175709 0.162766 -0.034134 -0.058224 0.058941 -0.009336 0.066840 -0.073407 0.010359 0.108948 -0.147088 -0.193107 0.051758 0.006249 -0.026500 0.005389 0.003942 -0.002087 0.038712 0.012460 -0.026635 -0.460720 -0.083365 0.394417 -0.235230 0.366380 -0.185219 0.205783 -0.310700 0.172011 0.013582 -0.020049 -0.000137 0.014580 -0.017012 0.003838 0.049634 -0.044078 0.013185 0.047229 -0.040418 0.008673 0.025118 -0.028008 0.003089 -0.003287 0.020583 0.001613 -0.029173 -0.013899 0.022995 0.002115 0.004177 -0.007030 0.001376 -0.001050 -0.003322 -0.002720 -0.006025 -0.007433 -0.008109 -0.028298 -0.004787 -0.402168 0.396945 -0.070444 -0.202652 0.187339 -0.043084 -0.365429 0.350331 -0.071108 -0.266298 0.250883 -0.040638 -0.190021 0.188601 -0.034114 0.043136 0.057737 0.032893 -0.008281 0.011714 -0.007752 0.004214 -0.034042 -0.018953 -0.014157 -0.028633 0.001742 0.224380 0.037679 -0.151319 0.066453 -0.093645 0.054504 -0.065555 0.084428 -0.050585 -0.068973 0.068345 -0.011181 0.000970 -0.000145 -0.002929 0.054285 -0.054738 0.006715 0.013864 -0.015670 0.003018 -0.056507 0.056832 -0.008580 0.000116 0.004313 0.000192 -0.008259 -0.007359 0.006506 -0.001166 0.002572 -0.002603 -0.002838 0.003749 -0.001953 0.030248 -0.006455 0.006085 -0.006606 -0.015434 -0.007296 -0.300735 0.289769 -0.058202 0.029220 -0.036052 -0.002999 -0.077529 0.069260 -0.020624 0.396022 -0.385755 0.059269 0.442761 -0.457058 0.077724 -0.026988 0.034516 0.043036 -0.083500 0.003705 0.093939 0.000432 -0.032551 -0.007368 -0.007806 -0.000389 0.019693 0.086275 0.015473 -0.091741 0.070663 -0.105465 0.061219 -0.045141 0.065222 -0.035049 0.053215 -0.031696 0.010493 0.059646 -0.056966 0.018758 0.028116 -0.026771 0.014905 -0.061675 0.039025 -0.011372 -0.046961 0.048429 -0.028950 -0.005334 -0.005410 0.003699 0.004418 0.003436 -0.005207 -0.001984 0.001785 -0.001400 0.000031 -0.003754 0.000706 0.008955 0.006593 -0.009222 0.007905 0.011416 -0.002863 -0.163022 0.215368 -0.046160 -0.437641 0.392398 -0.099534 0.288213 -0.291753 0.062228 0.299029 -0.277122 0.023499 -0.275260 0.300110 -0.038222 0.068064 -0.007128 -0.043900 -0.070978 -0.045302 0.065772 -0.023049 0.019840 0.036278 -0.001571 0.014389 0.009443 -0.058162 -0.012313 0.065410 -0.045792 0.061185 -0.040234 0.024616 -0.046918 0.022183 0.188112 0.229857 0.101819 -0.071889 -0.012939 0.189454 -0.077438 -0.057426 0.065972 -0.136931 -0.171672 -0.051940 0.094506 0.016744 -0.305275 0.001640 0.001275 -0.001032 0.000076 -0.002615 0.001970 -0.000471 0.000312 -0.000676 -0.003132 0.003298 -0.001090 0.001541 -0.001184 0.003343 -0.003919 -0.002376 -0.002341 0.291989 0.196057 -0.149770 -0.177259 -0.337767 -0.097352 -0.217365 -0.007987 0.313573 -0.067431 -0.008993 -0.340254 0.183008 0.121585 0.275000 -0.004301 0.005641 0.009602 -0.008584 -0.006498 0.012809 0.000742 -0.016834 -0.000439 0.012818 0.007847 0.000272 0.005994 -0.000857 -0.007084 0.014112 -0.025212 0.012191 0.006815 -0.004300 0.003768 0.033229 0.051981 0.144839 -0.184923 -0.154238 0.153514 -0.077563 -0.142412 -0.288456 0.176505 0.165301 -0.109344 0.052782 0.077186 0.099755 0.000085 0.001279 0.000424 -0.001018 -0.001379 0.000898 -0.000296 -0.000379 -0.002134 -0.002010 -0.000134 -0.001048 0.000889 -0.001398 0.002362 -0.000034 -0.001437 -0.000982 -0.144310 -0.043999 -0.319887 -0.045258 -0.029121 0.348216 0.246254 0.175178 0.204987 -0.272580 -0.274079 0.028600 0.185318 0.205993 -0.279126 0.058641 0.006407 -0.025242 0.003058 0.006939 -0.001811 0.001536 -0.004567 -0.001529 -0.003604 -0.000123 0.004491 -0.008986 -0.004611 0.021089 -0.016118 0.022785 -0.012121 0.019389 -0.033641 0.016546 0.003070 0.000065 0.002383 -0.004910 0.002292 0.000575 -0.000651 0.000121 -0.001252 0.005050 -0.004395 0.000486 -0.003611 0.004992 -0.002321 -0.000845 -0.000042 -0.000038 -0.001300 0.008468 -0.002673 -0.017824 0.027258 -0.007712 0.081059 -0.120733 0.056382 0.002332 -0.001382 -0.000548 -0.000249 -0.000235 -0.000355 0.007470 -0.001624 -0.002573 0.024290 -0.034513 0.001087 -0.029643 0.029929 -0.000638 0.032776 -0.035300 0.002888 -0.008064 0.007402 0.006562 -0.014279 -0.011764 -0.009754 -0.023139 -0.007759 0.021532 0.000368 0.000728 -0.001833 -0.002178 -0.000517 0.000891 0.006219 0.007453 0.014115 -0.304746 0.490438 -0.253797 -0.403299 0.556268 -0.310675 0.034126 -0.039117 0.015194 -0.016336 -0.000204 -0.006593 -0.027071 0.036144 -0.014287 0.063591 -0.057101 0.013663 -0.053905 0.057555 -0.007908 -0.000331 0.000232 0.000689 0.002870 0.000441 -0.001687 -0.000155 -0.001374 0.001570 -0.004453 0.007054 -0.004739 0.003475 0.001425 -0.001919 -0.001827 -0.000701 0.002633 0.234184 -0.204295 0.027353 0.055952 -0.078883 0.002555 -0.440527 0.423884 -0.071284 0.414419 -0.395669 0.062634 -0.277225 0.279005 -0.037106 0.003091 0.000607 -0.002053 -0.017502 -0.008042 0.016610 0.021170 -0.002234 -0.028182 -0.005044 -0.003630 0.000795 -0.018563 -0.003058 0.005856 0.014391 -0.018529 0.013094 0.024376 -0.050749 0.024091 0.041958 -0.037116 -0.004572 -0.062274 0.072317 -0.013990 0.049242 -0.038279 0.012288 -0.031403 0.016890 0.011206 -0.017514 -0.001718 -0.007542 0.000806 -0.000934 -0.000318 -0.001541 0.006519 -0.002652 0.003535 -0.006263 0.004709 -0.001487 0.004339 -0.000939 -0.000688 0.002355 -0.001622 0.001360 0.000976 -0.001228 -0.301957 0.319590 -0.059691 0.536374 -0.501167 0.108509 0.162061 -0.164014 0.061376 0.072595 -0.086556 0.005975 -0.272737 0.286875 -0.061349 -0.033535 -0.033078 -0.012109 -0.004520 -0.011787 0.004955 -0.010060 0.004107 0.013375 0.002447 0.002591 0.000393 0.014944 0.008210 -0.000443 0.011935 -0.021064 0.007355 0.006972 -0.004471 0.004170 -0.003445 0.012239 -0.000007 -0.002715 -0.003665 -0.003769 0.006254 -0.002834 0.006776 0.004825 -0.001117 -0.004183 -0.008939 0.001423 0.000965 0.054367 -0.003329 0.066230 -0.032907 0.014417 0.021473 0.070299 -0.012937 -0.057093 -0.085988 -0.008578 0.094490 -0.156083 0.006433 -0.216973 -0.010080 0.012288 -0.007480 -0.016087 0.006773 0.008931 -0.006498 -0.036602 -0.028027 -0.009056 0.006758 -0.031270 0.024038 -0.068608 0.005445 0.055198 -0.042516 0.004912 0.123639 -0.008015 -0.070052 -0.114251 0.031400 -0.279651 0.010847 -0.062430 0.009589 0.028934 0.043959 0.010939 0.062945 0.024506 0.051803 -0.293921 -0.324509 -0.455240 0.486642 0.339860 0.045456 0.001251 -0.008519 0.000610 0.005430 0.001098 0.003672 -0.006976 -0.000397 -0.007472 0.001182 -0.001246 0.002697 0.005769 0.000365 -0.003394 -0.035842 0.003056 -0.041868 -0.048361 0.035007 -0.074399 0.094041 -0.048988 -0.019813 -0.054913 0.027216 0.113129 0.104964 0.001696 0.133699 0.007680 -0.006980 0.004056 0.009917 -0.025457 -0.001230 -0.011189 0.055931 0.024670 -0.008766 0.014362 0.027301 -0.006095 0.039837 -0.005065 -0.038350 0.019219 0.010487 -0.242481 -0.324651 -0.214380 0.075998 -0.038691 0.181903 -0.004654 0.037508 -0.005943 -0.015593 -0.025072 -0.006446 0.152508 0.032292 0.160458 -0.136155 -0.380890 -0.281186 0.393465 0.469742 0.005674 -0.000229 0.006280 -0.000220 0.002378 -0.004241 0.000734 -0.002229 -0.000451 0.001466 0.001581 -0.000624 -0.002309 -0.002228 0.000696 -0.000769 0.011565 0.001019 0.016144 -0.020537 0.151220 -0.011728 0.024044 -0.105435 0.066025 -0.001579 -0.018523 -0.078637 -0.035823 0.000769 -0.047431 -0.001946 -0.002215 -0.002217 -0.000208 -0.019400 0.009642 -0.029254 0.028494 -0.004189 -0.006191 0.005465 -0.010228 -0.004167 -0.026112 -0.001775 0.030313 -0.013922 -0.009886 -0.221187 -0.421981 -0.277809 -0.045403 0.012521 -0.048391 -0.001138 -0.017874 0.006234 -0.000318 0.002771 0.005029 0.439580 0.157951 0.490110 0.130967 0.005536 0.176794 -0.332074 -0.086406 -0.109699 -0.015863 -0.009441 0.047132 0.057545 0.050173 -0.053019 -0.045544 -0.049811 -0.026024 0.046067 0.049305 0.028452 0.008003 -0.011586 -0.094025 -0.000732 -0.000498 0.003437 0.002270 0.002184 0.004900 -0.001328 0.001359 -0.001756 -0.002409 -0.002828 -0.003837 -0.000019 -0.000462 -0.005917 0.000864 0.000571 -0.001265 -0.379533 -0.339757 0.191925 0.127325 0.158868 0.059850 0.060209 0.137747 0.426150 -0.109296 -0.154671 -0.129078 -0.246111 -0.136095 0.539093 0.019007 0.015640 0.005910 -0.013730 0.002521 0.003543 -0.000478 -0.001377 0.001747 -0.001599 0.002601 0.004237 -0.003053 0.001849 0.004843 -0.003412 0.001299 -0.002129 -0.007073 -0.016250 0.000253 0.055046 0.065224 0.039992 -0.008676 -0.015558 -0.053460 0.003763 0.016362 0.083687 0.055946 0.045672 -0.041567 -0.042421 -0.035361 0.026475 -0.004262 -0.002332 -0.004758 -0.000780 -0.002691 -0.005893 0.000324 0.000588 0.001643 0.002113 0.003684 0.003135 0.007062 0.002119 0.012189 0.002743 0.002149 0.001274 -0.197752 -0.162949 0.228494 -0.227695 -0.344227 -0.438935 0.060793 -0.028824 -0.375658 -0.396515 -0.412767 -0.049144 0.056958 0.088410 0.021891 -0.019448 -0.009611 -0.000806 0.014807 -0.012153 0.011049 -0.003231 0.008929 0.005054 -0.005438 -0.005436 -0.004421 -0.008329 -0.003618 -0.010112 0.006321 -0.003190 0.005571 0.007536 0.008483 0.002431 -0.040537 -0.026327 0.020610 -0.019661 -0.033450 -0.052030 0.042123 0.032579 -0.040312 0.017643 0.036966 0.037429 0.001713 -0.009381 0.029069 -0.000687 0.000181 -0.000003 0.002195 0.005195 0.001887 0.001939 -0.001582 -0.000611 -0.003841 -0.001872 -0.002464 0.002515 0.000758 -0.000124 -0.000189 -0.001047 0.000639 0.380958 0.343138 -0.274861 -0.235562 -0.327962 -0.410939 0.047309 0.091227 0.380142 -0.027010 0.008991 0.025225 -0.169351 -0.126789 0.334879 -0.012096 -0.005261 0.003780 -0.003747 -0.001224 0.005306 0.003995 0.000076 -0.006207 0.000888 0.001502 0.003772 0.002823 0.004413 0.013518 -0.002429 -0.010365 -0.004130 -0.004202 -0.007664 -0.000960 -0.004240 -0.004370 0.056559 -0.036556 -0.019419 0.008839 -0.014640 -0.030904 -0.018101 0.009183 0.006018 -0.059237 0.046206 0.047983 0.013748 -0.000667 0.000103 -0.001520 0.007191 0.010111 0.013748 0.003164 0.000095 -0.007581 -0.011198 -0.009650 -0.007019 0.003672 -0.000572 0.003134 -0.000150 0.001079 0.001073 -0.149285 -0.103378 0.049973 -0.080703 -0.159730 -0.112618 0.015863 -0.104917 -0.502353 0.418665 0.454781 0.097011 -0.199164 -0.090749 0.443456 0.011867 0.023270 0.022008 0.002949 0.006026 0.002304 0.000794 0.001512 -0.000216 -0.003366 -0.003764 -0.004186 0.008394 0.009363 0.034960 -0.017947 -0.021288 -0.022854 -0.014685 -0.021446 -0.005088 -0.004874 -0.002308 0.010136 -0.004930 -0.006747 0.000795 -0.001863 -0.005618 -0.006342 0.003879 0.004436 -0.008140 0.007977 0.009583 -0.002864 0.014461 0.000063 0.023175 -0.101777 -0.109924 -0.197155 -0.045364 -0.022531 0.117763 0.145957 0.132380 0.078482 -0.058113 -0.005598 -0.048901 -0.000303 -0.000454 -0.004677 -0.018309 -0.009234 -0.000694 -0.038517 -0.002134 -0.021834 0.006258 -0.004784 -0.039722 0.076898 0.063298 0.011725 -0.040380 -0.029108 0.096412 -0.156187 -0.355162 -0.353185 -0.053985 -0.006674 -0.060438 0.002208 -0.013072 -0.000672 -0.011597 0.006325 0.017234 -0.100335 -0.110798 -0.360594 0.272687 0.311767 0.368895 0.197673 0.239364 0.073386 0.170209 0.194616 0.126927 0.170182 0.127109 -0.204150 -0.072753 -0.119560 -0.258145 -0.202593 -0.199054 0.044372 -0.057696 -0.006900 0.291004 0.002650 -0.002506 0.000158 -0.003654 -0.000680 -0.001386 -0.001605 -0.000141 0.001414 0.001899 0.001623 0.001160 -0.001185 0.002290 -0.000320 -0.001876 0.001520 -0.000890 -0.088535 -0.109863 -0.307824 0.148410 0.153523 -0.267612 -0.257110 -0.200944 0.069019 -0.096095 0.007162 0.328764 0.158085 0.238917 0.174280 -0.000693 -0.002824 -0.002641 -0.001801 -0.004049 0.001568 -0.001873 0.001550 0.000894 0.003960 0.006887 0.003259 -0.002331 0.000237 -0.009882 0.002377 0.006561 0.004294 0.004649 0.004545 0.000958 0.029315 0.018291 -0.063012 -0.031260 -0.040931 -0.048747 -0.046683 -0.041791 0.033169 0.001523 0.013959 0.067172 0.047747 0.050984 0.011444 -0.000032 -0.000059 -0.000006 -0.000129 -0.000440 -0.000357 -0.000115 -0.000018 -0.000070 -0.000050 0.000022 0.000084 -0.000083 -0.000022 0.000033 0.000082 0.000093 -0.000046 0.292690 0.260193 -0.196721 0.184437 0.253880 0.309847 -0.010660 -0.094292 -0.438368 -0.298073 -0.319101 -0.065379 -0.175367 -0.104109 0.388282 0.001875 0.003209 0.000571 0.000366 0.000202 -0.000388 -0.001597 0.000238 0.002236 0.000170 -0.000339 -0.000800 0.001526 -0.000613 0.003251 0.000317 0.001429 0.001424 0.001718 0.000220 0.000283 -0.000583 -0.001001 0.000962 0.000116 0.001172 -0.001633 0.000042 -0.000128 0.001816 0.000082 -0.000188 -0.001372 -0.000176 -0.000070 0.000479 -0.000142 -0.000233 -0.000564 -0.012236 -0.018057 -0.042467 -0.028200 -0.034080 -0.031189 -0.025762 -0.026423 -0.014768 0.001784 0.001933 0.002001 -0.000018 0.000974 -0.000633 0.000805 0.003671 0.000195 0.010712 -0.010203 -0.001848 0.000664 0.000935 0.005199 0.000441 -0.000843 0.000564 -0.002630 0.004578 -0.004999 0.024712 0.417251 0.235732 -0.003664 -0.016419 0.010981 -0.001673 -0.005601 0.005281 0.000516 -0.001519 -0.004737 0.207967 -0.034434 0.469755 0.118332 0.286156 0.388694 0.421019 0.265735 -0.046384 -0.007077 -0.007414 0.006761 0.004583 0.006471 -0.006632 -0.008537 -0.007922 0.014042 -0.000188 -0.004406 -0.021356 0.009829 0.011981 0.006466 0.001144 0.000414 0.002486 -0.051040 -0.068515 -0.119964 0.008630 0.009092 0.036784 0.071530 0.073829 0.050950 -0.007339 -0.001874 -0.001511 0.000467 0.000398 -0.001550 0.012310 0.018581 -0.002639 0.016251 -0.005403 -0.007182 0.001455 0.005570 0.025392 -0.008160 -0.010294 0.002881 0.001187 -0.002433 -0.012258 -0.010549 0.432154 0.187498 0.002359 0.014972 -0.014503 -0.002133 -0.006296 0.005810 -0.000784 -0.001927 -0.003460 0.206096 -0.094328 0.446461 -0.078703 -0.277769 -0.400014 -0.428597 -0.228272 0.089049 -0.082149 -0.133131 -0.062281 0.156108 0.202211 0.067820 -0.230679 -0.205315 0.212701 0.035839 -0.044871 -0.365000 0.121444 0.182141 0.151614 0.000986 0.000955 -0.000143 0.010366 0.015261 0.025604 -0.001450 -0.000818 -0.007165 -0.013692 -0.014215 -0.010366 -0.002574 -0.001675 0.001615 -0.004088 -0.009140 -0.002994 0.264695 0.259133 -0.129085 -0.006554 -0.109256 -0.275894 0.045923 0.126676 0.356731 -0.180836 -0.201362 0.094036 -0.116492 -0.102932 -0.099172 -0.001372 -0.094600 -0.038210 0.010286 0.004946 -0.010622 -0.013325 0.050822 -0.020945 0.046425 0.044922 0.035247 -0.048043 0.020619 -0.099047 0.016341 0.049243 0.076393 0.078850 0.041664 -0.017519 -0.161107 -0.102689 0.341804 -0.098948 -0.132930 -0.278326 0.153675 0.133651 0.056192 -0.144563 -0.129085 -0.089742 0.269344 0.240871 -0.034462 -0.000793 -0.000122 0.000236 0.004819 0.009616 0.011204 0.000787 -0.001505 -0.004614 -0.007503 -0.007676 -0.004271 0.001492 0.001688 0.001618 0.000525 0.004490 0.002357 -0.119754 -0.039213 0.222462 0.182052 0.185257 0.138918 -0.119387 -0.127039 0.145535 -0.268952 -0.272933 -0.161280 0.131890 0.084681 -0.326528 0.006671 -0.046587 -0.026467 0.002257 -0.006271 0.001487 0.015252 -0.019923 -0.005329 -0.026490 -0.016050 -0.005801 -0.032888 0.011071 -0.046553 0.003794 0.023629 0.031874 0.038571 0.021182 -0.008344 -0.072261 -0.033468 0.212911 0.090518 0.076253 -0.102064 -0.137645 -0.133672 0.028581 0.078900 0.100409 0.125780 -0.031855 -0.064245 -0.148859 -0.001093 -0.000583 0.001600 0.000176 0.001892 0.001145 -0.000127 -0.000124 -0.000413 -0.000388 -0.000621 -0.000368 0.000569 -0.000124 -0.000998 0.001548 0.004049 0.000047 0.304861 0.256298 -0.286507 0.088863 0.044824 -0.174120 0.079599 0.012154 -0.390707 0.193694 0.189861 -0.130119 0.240450 0.154092 -0.461203 0.002604 -0.008439 -0.005478 -0.002632 -0.001077 0.001780 0.005219 -0.027237 0.010356 -0.021329 -0.016056 -0.010285 -0.006346 0.001996 -0.009032 0.000654 0.002200 0.002892 0.002965 0.002909 -0.001090 -0.091509 -0.106594 -0.046101 0.081001 0.111797 0.170077 0.021085 -0.003024 -0.166010 -0.065735 -0.032595 0.174456 0.126561 0.119074 -0.045002 0.001613 0.002146 0.002115 -0.001947 -0.002219 -0.004056 -0.000372 -0.000379 0.001022 0.001902 0.002107 0.001214 -0.000884 -0.000317 -0.002514 -0.007666 -0.021788 -0.003295 -0.184610 -0.207086 -0.053735 -0.240803 -0.313710 -0.348301 -0.091045 -0.170798 -0.370516 -0.284570 -0.315773 -0.153579 -0.076957 -0.096442 -0.156169 0.000565 0.016419 0.008097 -0.004622 0.000439 0.000193 -0.034647 0.154025 -0.052939 0.113788 0.100064 0.075469 0.008689 -0.003022 0.017017 -0.000845 -0.005328 -0.007671 -0.008605 -0.004167 0.002365 0.008940 0.010892 0.011892 -0.009958 -0.014496 -0.021180 0.000363 0.003116 0.013791 0.006786 0.005280 -0.009532 -0.013103 -0.013963 -0.000942 0.001110 0.003231 0.001459 -0.000288 -0.000263 -0.000801 -0.000113 0.000011 0.000014 0.000033 0.000084 0.000071 -0.001826 0.001939 -0.002245 -0.026710 -0.089109 -0.009522 0.018875 0.011881 0.007098 0.025570 0.033447 0.036410 0.011904 0.009364 0.018990 0.032476 0.035172 0.009963 0.014037 0.014839 0.007843 -0.000257 0.004792 0.002438 -0.001786 -0.003781 -0.001772 -0.146084 0.653816 -0.220380 0.471753 0.409658 0.307307 0.004211 -0.000537 0.005669 0.000555 -0.000352 0.000525 -0.000025 0.000761 -0.000211 0.000002 -0.000136 -0.000350 -0.000432 -0.000322 -0.000314 0.000197 0.001079 0.000522 0.000089 0.000821 0.000249 -0.000739 -0.000070 0.000101 0.000883 -0.000506 -0.004357 0.089011 0.124715 0.194386 -0.377009 -0.410901 -0.403759 0.259997 0.267578 0.199899 0.009942 0.002944 0.004995 -0.001572 -0.000194 0.001782 0.003809 -0.001896 0.000707 -0.001757 -0.001221 -0.003526 0.000544 0.000612 0.000744 0.000214 -0.001246 0.000202 -0.005091 -0.000238 0.003056 0.098486 -0.080360 0.106438 -0.002055 0.000401 0.019926 -0.000112 0.000681 -0.001817 0.003387 -0.000439 -0.002096 0.011215 0.164872 0.022185 0.188978 0.007037 -0.250917 -0.111705 0.103022 0.328371 0.000000 -0.000005 0.000015 -0.000023 -0.000031 0.000029 0.000018 0.000010 0.000002 0.000007 -0.000015 0.000010 -0.000003 0.000001 0.000013 0.000011 0.000021 -0.000031 0.000348 0.001262 0.002441 -0.006126 -0.006989 -0.006172 0.055921 0.042552 0.012645 -0.000278 -0.000169 0.000175 0.000004 -0.000005 0.000004 0.000015 -0.000007 -0.000025 0.000483 0.000325 -0.000537 -0.000065 -0.000050 0.000012 -0.000009 -0.000020 -0.000170 -0.000054 -0.000177 -0.000246 -0.009612 0.013599 -0.019088 0.001341 -0.000144 0.000373 0.000061 0.000005 -0.000068 0.000074 0.000060 -0.000078 0.005039 -0.025793 -0.002444 -0.690723 -0.225784 0.411133 0.099236 -0.198905 -0.496902 -0.000028 -0.000062 0.000047 0.000693 0.000247 -0.000610 0.000045 -0.000048 0.000188 -0.000020 -0.000065 -0.000016 0.000041 0.000002 0.000130 -0.000066 0.000049 -0.000049 0.016558 0.031260 0.054580 -0.001992 -0.002479 -0.003341 -0.002472 -0.001693 -0.000522 0.000365 0.000067 -0.000226 0.000173 0.000103 -0.000105 -0.000572 -0.000701 -0.002281 -0.004071 -0.004326 0.004727 0.000072 0.000170 0.000008 0.000064 0.000143 -0.001253 0.000214 0.000117 0.000074 -0.272660 0.361646 -0.532896 0.000070 0.000022 0.000035 0.001022 0.000210 0.000325 0.000339 0.000412 -0.000813 0.094038 -0.701731 -0.062749 0.026682 0.008981 -0.015703 -0.002369 0.006709 0.016272 -0.012546 -0.013710 -0.007143 0.039651 0.031280 -0.050644 0.008767 0.015827 0.038223 -0.007734 -0.007801 0.001096 -0.000379 -0.000059 0.001922 -0.000008 -0.000034 0.000022 0.000430 -0.001633 0.000174 -0.000052 -0.000040 -0.000162 -0.000331 0.000198 0.000786 -0.000059 0.000079 0.000023 0.000017 0.000052 -0.000034 -0.115092 -0.201726 -0.439862 -0.460006 -0.357418 0.571898 0.093323 0.094490 -0.020829 0.003507 0.000123 -0.023088 0.147841 0.161953 0.108097 -0.002795 0.002878 -0.002720 0.000109 -0.000243 -0.000207 -0.000305 -0.000536 0.000193 0.000084 -0.000221 -0.000099 -0.001514 0.015529 0.002072 0.003165 0.001018 -0.001726 0.001331 -0.002791 -0.006989 -0.000089 -0.000094 -0.000048 0.000267 0.000194 -0.000393 0.000113 0.000231 0.000505 -0.000131 -0.000130 0.000017 0.000016 0.000000 -0.000030 -0.000047 -0.000003 -0.000087 -0.000031 0.000145 0.000220 0.003203 0.002535 0.000730 0.045308 -0.016675 -0.086525 0.000426 0.000202 0.000326 -0.000022 0.000026 0.000049 -0.001456 -0.002575 -0.005594 -0.003297 -0.002668 0.004153 0.001630 0.001692 -0.000349 -0.000079 0.000014 0.000516 0.000750 0.001303 0.000838 0.000177 0.000745 -0.000945 -0.001695 -0.000748 0.001277 -0.000068 0.000015 0.000077 0.000106 0.000232 -0.000217 0.000650 -0.002813 -0.000485 -0.446901 -0.151831 0.254821 -0.132980 0.317973 0.763916 0.019170 0.021452 0.013635 -0.017326 -0.014223 0.018678 0.013934 0.022359 0.045238 -0.030485 -0.030288 0.005954 0.006250 0.001031 -0.031922 -0.000009 0.000002 -0.000039 -0.000262 0.000703 -0.000209 0.000040 0.000054 0.000069 -0.000152 -0.000011 0.000192 -0.000041 0.000000 0.000055 0.000125 0.000020 0.000002 -0.139647 -0.241543 -0.516435 0.180334 0.140890 -0.219501 0.354291 0.357373 -0.084265 -0.069470 -0.013814 0.376252 -0.224874 -0.247279 -0.169268 0.002264 -0.002037 0.002734 0.000065 -0.000135 0.000054 -0.001074 -0.000187 0.000124 0.000376 -0.000037 -0.000378 0.000676 -0.006122 -0.000867 0.001348 0.000453 -0.000801 0.000209 -0.000799 -0.001869 -0.016720 -0.019617 -0.017378 -0.022626 -0.018022 0.026720 0.012631 0.020483 0.041469 0.007678 0.006944 -0.005736 -0.010299 -0.001165 0.055687 -0.000005 0.000039 -0.000053 -0.000292 0.000791 -0.000304 -0.000038 -0.000004 0.000080 -0.000035 0.000012 0.000053 0.000062 0.000058 -0.000010 -0.000037 0.000017 -0.000035 -0.121995 -0.212396 -0.455892 0.233945 0.181664 -0.289148 -0.084665 -0.084849 0.024543 0.116583 0.022109 -0.635953 0.205675 0.226776 0.159290 0.002709 -0.002663 0.003547 0.000112 -0.000068 -0.000152 0.000015 -0.000679 0.000115 -0.000141 -0.000177 -0.000096 0.000797 -0.006613 -0.000931 0.000632 0.000302 -0.000410 0.000112 -0.000244 -0.000360 0.035550 0.040086 0.027592 0.005439 0.003389 -0.011651 0.004092 0.008776 0.024776 0.042110 0.041282 -0.011707 -0.004737 -0.003662 0.007198 -0.000017 -0.000021 0.000009 0.000294 -0.001059 0.000361 0.000062 0.000027 0.000058 -0.000013 -0.000037 -0.000036 -0.000016 -0.000058 -0.000064 -0.000127 0.000016 -0.000003 -0.063795 -0.113223 -0.249142 -0.073194 -0.055951 0.095115 -0.461551 -0.465252 0.112251 0.019349 0.006680 -0.087387 -0.400463 -0.440119 -0.301550 -0.002701 0.003527 -0.005363 -0.000214 0.000055 -0.000296 0.000239 -0.001009 -0.000246 -0.000215 -0.000210 0.000065 -0.001025 0.008919 0.000954 -0.000059 -0.000015 0.000006 -0.000143 0.000032 0.000110 -0.027922 -0.030836 -0.019013 -0.009988 -0.007373 0.013564 0.004440 0.008501 0.020556 0.033871 0.033963 -0.006384 0.011342 0.001840 -0.060231 -0.000142 0.000119 -0.000018 -0.000303 0.001096 -0.000363 -0.000016 -0.000001 -0.000059 -0.000012 0.000011 0.000041 0.000014 0.000056 0.000135 -0.000110 -0.000026 -0.000014 -0.051534 -0.091701 -0.198833 0.099689 0.076357 -0.124141 -0.352271 -0.356342 0.083192 -0.116943 -0.023206 0.638372 0.288487 0.316083 0.214892 0.002912 -0.003457 0.005281 0.000177 -0.000118 0.000168 0.000676 -0.000583 0.000112 -0.000443 0.000242 -0.000247 0.001086 -0.009108 -0.000990 0.000179 0.000030 -0.000098 0.000080 -0.000033 -0.000246 0.000568 0.000639 0.000460 0.000807 0.000876 -0.001347 -0.000055 0.000009 -0.000084 0.000158 0.000126 -0.000032 -0.000183 -0.000082 0.000575 -0.000055 0.000090 0.000020 -0.030346 0.086703 -0.039766 0.000364 0.000276 0.000091 -0.000325 0.000040 -0.000076 -0.000115 -0.000049 0.000064 0.000206 0.000023 -0.000111 0.000263 0.000200 0.000802 -0.012329 -0.008855 0.015922 -0.001829 -0.001702 0.000447 0.001273 0.000180 -0.006083 -0.005903 -0.006389 -0.004505 0.275765 -0.356136 0.548106 0.000231 -0.000081 0.000370 0.001191 0.000308 0.000221 -0.000056 0.000262 -0.000467 0.088010 -0.687561 -0.074559 0.000937 -0.000193 -0.000316 -0.000501 0.000512 -0.001484 0.000004 -0.000132 -0.000002 -0.000014 -0.000044 0.000013 0.000042 -0.000054 -0.000096 0.000030 -0.000065 0.000011 0.000045 -0.000004 -0.000017 -0.000041 -0.000341 -0.000027 -0.000076 0.000157 0.000052 0.000114 0.000008 -0.000006 -0.000038 -0.000029 -0.000011 0.000317 0.000134 0.000371 0.021372 0.052233 0.007269 -0.000203 0.000093 0.000494 0.000022 0.000074 -0.000103 -0.000649 -0.000324 -0.000304 -0.000056 0.000039 0.000251 0.000178 0.000444 0.000252 0.000001 0.000012 0.000003 -0.006626 -0.002565 -0.008156 -0.584887 -0.215886 -0.421334 0.291524 -0.490034 0.324498 0.000062 -0.001368 0.000105 -0.000139 -0.000053 -0.000012 0.000067 0.000015 0.000080 -0.000011 -0.000027 0.000098 0.000014 -0.000115 -0.000071 -0.000019 0.000032 0.000017 0.000051 -0.000053 -0.000101 0.000074 0.000062 0.000027 0.000573 -0.000155 0.000839 -0.000173 -0.000146 -0.000026 0.000044 0.000012 0.000580 -0.000005 -0.000014 -0.000052 -0.045285 -0.013654 -0.058770 0.000775 0.000556 0.000555 -0.000077 0.000003 -0.000125 -0.000057 -0.000030 0.000105 -0.000147 -0.000049 0.000057 0.000095 -0.000033 -0.000129 -0.000066 -0.000081 -0.000015 0.000154 0.000262 -0.000314 0.601711 0.194531 0.770832 -0.011585 -0.004547 -0.008082 0.000739 0.001587 0.000029 0.000181 0.000209 -0.000004 0.000333 0.000472 -0.000236 0.000290 0.000058 0.001305 -0.000023 -0.000065 -0.000028 0.000034 -0.000011 0.000008 0.000059 -0.000076 -0.000155 0.000002 -0.000131 0.000075 0.000033 0.000002 0.000020 0.000141 -0.000050 0.000125 -0.000041 0.000036 -0.000021 -0.000026 -0.000019 0.000048 0.000009 0.000013 0.000005 0.000535 0.000319 0.000712 0.057845 -0.026509 0.050779 -0.000348 0.000294 0.000228 -0.000103 -0.000088 0.000100 -0.000738 0.000063 -0.000184 0.000050 -0.000033 -0.000231 0.000003 0.000155 0.000052 0.000210 0.000003 -0.000063 -0.006126 -0.001486 -0.008092 -0.502776 -0.216210 -0.355220 -0.308557 0.587008 -0.357445 -0.000152 -0.000390 0.000153 0.000122 0.000051 -0.000067 -0.000044 -0.000091 -0.000122</matrix>
                  </module>
               </property>
               <property dictRef="cc:irspectrum">
                  <module cmlx:templateRef="irspectrum">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="62">16.97 32.88 140.92 162.78 166.02 193.26 241.59 270.02 283.69 330.42 352.85 379.22 420.65 464.53 482.03 503.29 526.96 577.50 621.26 626.79 690.45 726.96 751.77 791.03 798.42 803.94 827.09 849.53 852.29 892.18 909.43 922.10 960.47 982.65 997.96 1034.76 1037.59 1072.36 1075.65 1089.72 1174.00 1276.43 1382.17 1440.93 1442.94 1450.86 1490.10 1495.15 1500.05 1975.07 3145.57 3186.75 3248.39 3251.46 3260.42 3270.77 3276.53 3287.74 3295.16 3575.89 3641.55 3676.72</array>
                     <array dataType="xsd:double" dictRef="o:t2" size="62">0.001508 0.000386 0.002007 0.000572 0.000133 0.002015 0.001013 0.000242 0.000497 0.000960 0.000621 0.000950 0.000703 0.001780 0.002847 0.006014 0.010919 0.003669 0.000039 0.000029 0.007389 0.003433 0.008677 0.003012 0.007823 0.000604 0.000601 0.000014 0.000009 0.002740 0.000032 0.000188 0.008896 0.001238 0.000157 0.000934 0.001076 0.000011 0.000058 0.001412 0.000036 0.000000 0.000467 0.000202 0.000021 0.000045 0.000065 0.000011 0.001547 0.002327 0.000013 0.000091 0.000010 0.000001 0.000006 0.000005 0.000010 0.000003 0.000023 0.000559 0.000723 0.000180</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="62">0.034239 -0.002527 0.018133 -0.017651 0.008348 -0.002194 -0.008954 0.041702 0.013692 -0.020651 0.001985 -0.011897 0.001399 0.003931 0.010742 -0.019026 0.037944 -0.014591 0.027796 -0.014976 -0.003989 -0.012674 0.005785 0.006912 -0.009024 -0.015921 -0.012740 0.025183 0.003901 -0.017620 0.014850 -0.019505 -0.004427 -0.012955 0.012810 -0.024862 0.014089 0.020338 0.009552 -0.034001 -0.018051 -0.017255 0.040370 -0.002267 -0.034820 -0.042183 0.062334 -0.018688 -0.071600 0.020519 0.073291 -0.049033 0.035569 -0.000304 -0.001758 0.005787 -0.001394 -0.002408 0.003222 0.003635 0.014791 -0.078491 -0.031769 -0.000593 0.030112 -0.050258 0.067839 0.032198 -0.055121 -0.054088 0.008567 -0.003680 -0.048253 0.072341 -0.016172 0.012038 -0.021413 0.000771 -0.020201 0.013556 0.002969 -0.002112 -0.003015 -0.000657 -0.000584 0.002868 -0.000042 -0.031939 0.036891 -0.018932 -0.002209 -0.004357 0.002891 0.007869 -0.005794 0.009621 0.092862 0.005224 0.015673 -0.026597 0.019481 -0.012300 0.005491 -0.005022 0.010090 -0.013291 -0.006680 0.026698 -0.020421 -0.020773 -0.015068 0.000138 0.001530 0.002905 0.000120 0.004490 -0.006128 -0.010625 -0.006035 0.035541 0.001299 -0.004871 0.003226 0.000393 0.000391 -0.000306 0.003810 0.009457 0.019059 -0.010544 -0.003798 0.008734 0.000275 0.003975 -0.002323 -0.005408 -0.001350 -0.003756 0.004169 0.001997 -0.006631 -0.002012 -0.000481 -0.002522 0.015544 0.035941 0.003677 -0.028999 -0.025149 -0.029208 0.001741 -0.001107 -0.002907 0.005874 -0.002298 -0.007124 0.002489 0.001262 -0.001585 0.000509 0.000681 0.000417 -0.001157 -0.000532 0.002101 -0.000598 -0.000420 0.002090 0.002186 0.002294 0.000380 0.000540 -0.000786 0.001352 0.002066 -0.004212 0.000822 -0.005668 -0.022936 -0.000968 0.017246 0.001791 0.020558 -0.007233 0.007155 -0.008739</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.95889"
                        y3="-1.670139"
                        z3="-0.512281"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.924459"
                        y3="-1.410034"
                        z3="0.875713"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.864374"
                        y3="-0.387381"
                        z3="1.162429"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.47159"
                        y3="-0.008664"
                        z3="-0.055572"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.906271"
                        y3="-0.792719"
                        z3="-1.093712"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="0.15344"
                        y3="0.558922"
                        z3="-0.311629"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.575325"
                        y3="0.562807"
                        z3="1.312629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.168041"
                        y3="-0.112345"
                        z3="0.317067"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.978331"
                        y3="-0.922228"
                        z3="-0.324123"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.887458"
                        y3="0.583545"
                        z3="-1.646816"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.629653"
                        y3="2.374992"
                        z3="-0.022601"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.069149"
                        y3="0.04056"
                        z3="2.143305"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.287603"
                        y3="-1.919257"
                        z3="1.599115"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.222214"
                        y3="0.769277"
                        z3="-0.185552"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.150108"
                        y3="-0.725856"
                        z3="-2.152773"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.340038"
                        y3="-2.388509"
                        z3="-1.046943"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.118677"
                        y3="0.026341"
                        z3="2.148561"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.524065"
                        y3="0.434013"
                        z3="-2.428035"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4058"
                        y3="2.728702"
                        z3="0.52975"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.210163"
                        y3="3.13978"
                        z3="-0.543322"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.671057"
                        y3="1.649319"
                        z3="1.388699"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.913543"
                        y3="-1.218658"
                        z3="0.16345"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.757253"
                        y3="-1.312464"
                        z3="-1.317358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C8H12N2Ti">
                  <atomArray count="8 12 2 1" elementType="C H N Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H5.C3H4.H2N.HN.Ti/c1-2-4-5-3-1;1-3-2;;;/h1-5H;1-2H2;1H2;1H;/q;;-1;;+1/rC8H12N2Ti/c1-2-3-11(9,10)5-4-6(11)8(11)7(5)11/h4-9H,1,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.9589,-1.6701,-.5123;.9245,-1.41,.8757;1.8644,-.3874,1.1624;2.4716,-.0087,-.0556;1.9063,-.7927,-1.0937;.1534,.5589,-.3116;-1.5753,.5628,1.3126;-2.168,-.1123,.3171;-2.9783,-.9222,-.3241;-.8875,.5835,-1.6468;.6297,2.375,-.0226;2.0691,.0406,2.1433;.2876,-1.9193,1.5991;3.2222,.7693,-.1856;2.1501,-.7259,-2.1528;.34,-2.3885,-1.0469;-1.1187,.0263,2.1486;-1.5241,.434,-2.428;1.4058,2.7287,.5298;.2102,3.1398,-.5433;-1.6711,1.6493,1.3887;-3.9135,-1.2187,.1635;-2.7573,-1.3125,-1.3174;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1269.92075593</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">835.68179740</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2105.60255332</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-3394.69289757</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1289.09034425</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2533.96063059</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1264.03987467</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00465245</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">47.999970808845</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">47.999970808845</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">95.999941617689</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-74.623963962390</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-3.394393516971</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-78.018357479361</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025930294</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">184.10</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1269.94668622</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.18135262</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00963443</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">-1269.75286663</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01246697</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.18135262</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.19381959</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1269.75286663</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1269.75192242</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">0.01664567</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01431950</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01973559</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05070077</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1269.75192242</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05070077</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1269.80262319</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.14406303</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025907578</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025886246</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025873835</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025860508</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025852589</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025841314</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025833547</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025817212</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025821212</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="231">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="231">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="231"
                            units="nonsi:electronvolt">-4873.0255 -543.5447 -453.4439 -453.4302 -453.3644 -390.1605 -390.0927 -280.0444 -278.9944 -278.9638 -278.5023 -278.4623 -278.4051 -278.3947 -278.3656 -64.7204 -40.4312 -40.1981 -40.1673 -24.3440 -22.4817 -21.6669 -20.0657 -19.8053 -19.5059 -19.4646 -14.9317 -14.9198 -14.7989 -14.5644 -12.9794 -12.8173 -12.6959 -12.3955 -11.2641 -10.9845 -10.9181 -10.4635 -10.4542 -10.3909 -9.4658 -8.6764 -8.1519 -7.1139 -7.0056 -6.5794 -6.4782 -6.2976 -0.8612 -0.2396 0.1769 0.5941 0.7572 0.8094 0.9893 1.7040 2.1679 2.3538 2.6777 2.8909 3.0106 3.4271 3.8755 3.9511 4.1053 4.2669 4.8751 5.1223 5.3148 5.7199 6.5433 6.7067 6.7596 7.6759 8.0095 8.5028 8.5999 9.1674 9.5042 10.1516 11.2048 12.0966 12.3816 12.6614 13.0917 13.2108 13.3180 13.6561 13.9357 14.0776 14.7335 15.8730 15.9575 16.6797 17.1327 17.2796 17.4652 17.8297 17.9619 18.2170 18.5345 18.7142 18.8810 19.0749 19.3864 19.5068 19.7271 19.9623 20.3865 20.7088 20.7424 21.5599 21.5906 21.8424 21.9687 22.6585 22.7805 23.0918 23.2190 23.8992 24.1820 24.3624 24.9519 25.5970 25.8258 26.6499 27.9198 28.0765 28.5295 29.1193 29.3585 29.7908 29.8743 30.7541 32.6288 33.2804 33.9682 34.7442 35.0523 35.0980 35.2777 36.0827 36.6501 37.4365 38.2309 38.7304 40.1718 41.0131 41.1618 42.1722 42.7530 43.3641 44.2438 44.6540 45.2046 45.3498 45.5357 45.9072 46.6760 46.9144 47.3741 47.6469 47.7810 48.4765 48.7412 49.1583 49.2549 49.8197 50.1429 50.5837 50.7122 51.1486 51.2776 51.9232 52.4503 53.1071 53.4982 53.9320 54.4250 54.7147 55.2081 55.9469 56.3382 56.5695 56.8082 57.1670 57.8087 58.7967 59.7522 60.3365 60.5236 60.9542 61.0642 61.2988 61.3434 61.8953 62.6877 63.3225 63.6920 64.3003 64.3943 64.8318 68.3495 68.4247 69.1131 69.1531 69.3840 71.1013 71.2152 71.8868 73.1682 73.1962 74.1326 75.3534 75.5324 75.7645 77.0489 77.4165 77.6113 77.8400 79.9228 80.6401 84.2227 85.8975 86.1496 86.8339 89.3934 91.9930 94.1681 94.2149 95.0147</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025819904</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947149311217</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.58033 2.05375 -0.52658 -1.39024 1.38594 -0.00430 2.13885 -1.77610 0.36275</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.63944</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.62533</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
