<?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="0.907002" y3="-1.666624" z3="-0.451259"/>
                  <atom elementType="C" id="a2" x3="0.951081" y3="-1.364058" z3="0.929416"/>
                  <atom elementType="C" id="a3" x3="1.921944" y3="-0.35265" z3="1.133347"/>
                  <atom elementType="C" id="a4" x3="2.470079" y3="-0.022481" z3="-0.12744"/>
                  <atom elementType="C" id="a5" x3="1.840983" y3="-0.830323" z3="-1.108172"/>
                  <atom elementType="Ti" id="a6" x3="0.159832" y3="0.58161" z3="-0.270695"/>
                  <atom elementType="C" id="a7" x3="-1.605397" y3="0.547445" z3="1.264045"/>
                  <atom elementType="C" id="a8" x3="-2.143051" y3="-0.111128" z3="0.21698"/>
                  <atom elementType="C" id="a9" x3="-2.958699" y3="-0.944593" z3="-0.392294"/>
                  <atom elementType="N" id="a10" x3="-0.862475" y3="0.620928" z3="-1.628581"/>
                  <atom elementType="N" id="a11" x3="0.651165" y3="2.382901" z3="0.067691"/>
                  <atom elementType="H" id="a12" x3="2.183713" y3="0.104164" z3="2.087089"/>
                  <atom elementType="H" id="a13" x3="0.345746" y3="-1.838205" z3="1.701742"/>
                  <atom elementType="H" id="a14" x3="3.226862" y3="0.736066" z3="-0.321188"/>
                  <atom elementType="H" id="a15" x3="2.031312" y3="-0.801658" z3="-2.179799"/>
                  <atom elementType="H" id="a16" x3="0.245824" y3="-2.386999" z3="-0.929919"/>
                  <atom elementType="H" id="a17" x3="-1.185558" y3="-0.001358" z3="2.110611"/>
                  <atom elementType="H" id="a18" x3="-1.4247" y3="0.441332" z3="-2.459058"/>
                  <atom elementType="H" id="a19" x3="1.437387" y3="2.713076" z3="0.620375"/>
                  <atom elementType="H" id="a20" x3="0.21104" y3="3.17091" z3="-0.39866"/>
                  <atom elementType="H" id="a21" x3="-1.758321" y3="1.624389" z3="1.376808"/>
                  <atom elementType="H" id="a22" x3="-3.846013" y3="-1.275778" z3="0.159317"/>
                  <atom elementType="H" id="a23" x3="-2.799757" y3="-1.326966" z3="-1.400356"/>
               </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="a3 a6" 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)4-5(11)7(11)8(11)6(4)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:23nCCCCCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.907,-1.6666,-.4513;.9511,-1.3641,.9294;1.9219,-.3527,1.1333;2.4701,-.0225,-.1274;1.841,-.8303,-1.1082;.1598,.5816,-.2707;-1.6054,.5474,1.264;-2.1431,-.1111,.217;-2.9587,-.9446,-.3923;-.8625,.6209,-1.6286;.6512,2.3829,.0677;2.1837,.1042,2.0871;.3457,-1.8382,1.7017;3.2269,.7361,-.3212;2.0313,-.8017,-2.1798;.2458,-2.387,-.9299;-1.1856,-.0014,2.1106;-1.4247,.4413,-2.4591;1.4374,2.7131,.6204;.211,3.1709,-.3987;-1.7583,1.6244,1.3768;-3.846,-1.2758,.1593;-2.7998,-1.327,-1.4004;/R:/0/N:9,8,7,1,2,5,3,4,10,11,6/E:(4,5,6,7,8)/CRV:1.3,2.2,9.2,11.8</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_4_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">835.0752204235 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">6.109e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.008 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.013 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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_4_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">832.9669367530 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">0.007 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.012 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">nimages 4</scalar>
                        <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="0.910691" y3="-1.668815" z3="-0.45044"/>
                        <atom elementType="C" id="a2" x3="0.953767" y3="-1.366459" z3="0.930172"/>
                        <atom elementType="C" id="a3" x3="1.922098" y3="-0.352753" z3="1.134647"/>
                        <atom elementType="C" id="a4" x3="2.469966" y3="-0.021144" z3="-0.125953"/>
                        <atom elementType="C" id="a5" x3="1.842901" y3="-0.830043" z3="-1.107038"/>
                        <atom elementType="Ti" id="a6" x3="0.158671" y3="0.578459" z3="-0.272361"/>
                        <atom elementType="C" id="a7" x3="-1.604727" y3="0.543748" z3="1.271897"/>
                        <atom elementType="C" id="a8" x3="-2.147439" y3="-0.114459" z3="0.228705"/>
                        <atom elementType="C" id="a9" x3="-2.961229" y3="-0.93937" z3="-0.393422"/>
                        <atom elementType="N" id="a10" x3="-0.865054" y3="0.618694" z3="-1.627623"/>
                        <atom elementType="N" id="a11" x3="0.647046" y3="2.381675" z3="0.061705"/>
                        <atom elementType="H" id="a12" x3="2.182598" y3="0.10421" z3="2.088694"/>
                        <atom elementType="H" id="a13" x3="0.349446" y3="-1.842355" z3="1.702251"/>
                        <atom elementType="H" id="a14" x3="3.224719" y3="0.739546" z3="-0.319155"/>
                        <atom elementType="H" id="a15" x3="2.033239" y3="-0.800633" z3="-2.178613"/>
                        <atom elementType="H" id="a16" x3="0.251756" y3="-2.391143" z3="-0.929219"/>
                        <atom elementType="H" id="a17" x3="-1.181401" y3="-0.005584" z3="2.116472"/>
                        <atom elementType="H" id="a18" x3="-1.433147" y3="0.447049" z3="-2.455757"/>
                        <atom elementType="H" id="a19" x3="1.431789" y3="2.715123" z3="0.614516"/>
                        <atom elementType="H" id="a20" x3="0.210258" y3="3.166638" z3="-0.412847"/>
                        <atom elementType="H" id="a21" x3="-1.748861" y3="1.622139" z3="1.381886"/>
                        <atom elementType="H" id="a22" x3="-3.859964" y3="-1.266313" z3="0.141771"/>
                        <atom elementType="H" id="a23" x3="-2.787122" y3="-1.31821" z3="-1.400287"/>
                     </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:.9107,-1.6688,-.4504;.9538,-1.3665,.9302;1.9221,-.3528,1.1346;2.47,-.0211,-.126;1.8429,-.83,-1.107;.1587,.5785,-.2724;-1.6047,.5437,1.2719;-2.1474,-.1145,.2287;-2.9612,-.9394,-.3934;-.8651,.6187,-1.6276;.647,2.3817,.0617;2.1826,.1042,2.0887;.3494,-1.8424,1.7023;3.2247,.7395,-.3192;2.0332,-.8006,-2.1786;.2518,-2.3911,-.9292;-1.1814,-.0056,2.1165;-1.4331,.447,-2.4558;1.4318,2.7151,.6145;.2103,3.1666,-.4128;-1.7489,1.6221,1.3819;-3.86,-1.2663,.1418;-2.7871,-1.3182,-1.4003;/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="0.914717" y3="-1.670615" z3="-0.450974"/>
                        <atom elementType="C" id="a2" x3="0.955521" y3="-1.369133" z3="0.929778"/>
                        <atom elementType="C" id="a3" x3="1.921236" y3="-0.353265" z3="1.136203"/>
                        <atom elementType="C" id="a4" x3="2.470008" y3="-0.019635" z3="-0.123422"/>
                        <atom elementType="C" id="a5" x3="1.845772" y3="-0.829095" z3="-1.105949"/>
                        <atom elementType="Ti" id="a6" x3="0.15764" y3="0.575538" z3="-0.274506"/>
                        <atom elementType="C" id="a7" x3="-1.603589" y3="0.540871" z3="1.278782"/>
                        <atom elementType="C" id="a8" x3="-2.151937" y3="-0.11687" z3="0.239731"/>
                        <atom elementType="C" id="a9" x3="-2.964162" y3="-0.934657" z3="-0.392805"/>
                        <atom elementType="N" id="a10" x3="-0.867167" y3="0.616274" z3="-1.627578"/>
                        <atom elementType="N" id="a11" x3="0.643288" y3="2.380542" z3="0.055498"/>
                        <atom elementType="H" id="a12" x3="2.179636" y3="0.103381" z3="2.090997"/>
                        <atom elementType="H" id="a13" x3="0.351452" y3="-1.847103" z3="1.700802"/>
                        <atom elementType="H" id="a14" x3="3.223032" y3="0.74315" z3="-0.315054"/>
                        <atom elementType="H" id="a15" x3="2.037165" y3="-0.79848" z3="-2.177282"/>
                        <atom elementType="H" id="a16" x3="0.2584" y3="-2.394555" z3="-0.930888"/>
                        <atom elementType="H" id="a17" x3="-1.177129" y3="-0.009086" z3="2.121432"/>
                        <atom elementType="H" id="a18" x3="-1.44081" y3="0.450875" z3="-2.453135"/>
                        <atom elementType="H" id="a19" x3="1.426666" y3="2.716883" z3="0.608485"/>
                        <atom elementType="H" id="a20" x3="0.209691" y3="3.162693" z3="-0.426558"/>
                        <atom elementType="H" id="a21" x3="-1.739447" y3="1.620552" z3="1.386299"/>
                        <atom elementType="H" id="a22" x3="-3.872476" y3="-1.257296" z3="0.128485"/>
                        <atom elementType="H" id="a23" x3="-2.777507" y3="-1.310969" z3="-1.398341"/>
                     </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:.9147,-1.6706,-.451;.9555,-1.3691,.9298;1.9212,-.3533,1.1362;2.47,-.0196,-.1234;1.8458,-.8291,-1.1059;.1576,.5755,-.2745;-1.6036,.5409,1.2788;-2.1519,-.1169,.2397;-2.9642,-.9347,-.3928;-.8672,.6163,-1.6276;.6433,2.3805,.0555;2.1796,.1034,2.091;.3515,-1.8471,1.7008;3.223,.7431,-.3151;2.0372,-.7985,-2.1773;.2584,-2.3946,-.9309;-1.1771,-.0091,2.1214;-1.4408,.4509,-2.4531;1.4267,2.7169,.6085;.2097,3.1627,-.4266;-1.7394,1.6206,1.3863;-3.8725,-1.2573,.1285;-2.7775,-1.311,-1.3983;/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="0.919107" y3="-1.671726" z3="-0.453392"/>
                        <atom elementType="C" id="a2" x3="0.955896" y3="-1.372141" z3="0.92777"/>
                        <atom elementType="C" id="a3" x3="1.918958" y3="-0.354445" z3="1.13813"/>
                        <atom elementType="C" id="a4" x3="2.470278" y3="-0.017961" z3="-0.119555"/>
                        <atom elementType="C" id="a5" x3="1.84993" y3="-0.827093" z3="-1.104905"/>
                        <atom elementType="Ti" id="a6" x3="0.156913" y3="0.573066" z3="-0.27714"/>
                        <atom elementType="C" id="a7" x3="-1.601813" y3="0.539211" z3="1.284236"/>
                        <atom elementType="C" id="a8" x3="-2.155767" y3="-0.118081" z3="0.249033"/>
                        <atom elementType="C" id="a9" x3="-2.967651" y3="-0.930606" z3="-0.389981"/>
                        <atom elementType="N" id="a10" x3="-0.868635" y3="0.613327" z3="-1.62863"/>
                        <atom elementType="N" id="a11" x3="0.640224" y3="2.379636" z3="0.049085"/>
                        <atom elementType="H" id="a12" x3="2.17415" y3="0.101132" z3="2.094315"/>
                        <atom elementType="H" id="a13" x3="0.350945" y3="-1.852604" z3="1.696575"/>
                        <atom elementType="H" id="a14" x3="3.222042" y3="0.746812" z3="-0.308146"/>
                        <atom elementType="H" id="a15" x3="2.043786" y3="-0.794503" z3="-2.175727"/>
                        <atom elementType="H" id="a16" x3="0.265805" y3="-2.396657" z3="-0.935894"/>
                        <atom elementType="H" id="a17" x3="-1.172675" y3="-0.011325" z3="2.125201"/>
                        <atom elementType="H" id="a18" x3="-1.447175" y3="0.451187" z3="-2.451394"/>
                        <atom elementType="H" id="a19" x3="1.422322" y3="2.718392" z3="0.60241"/>
                        <atom elementType="H" id="a20" x3="0.209395" y3="3.159382" z3="-0.439299"/>
                        <atom elementType="H" id="a21" x3="-1.730493" y3="1.61996" z3="1.389686"/>
                        <atom elementType="H" id="a22" x3="-3.882659" y3="-1.249076" z3="0.12197"/>
                        <atom elementType="H" id="a23" x3="-2.772883" y3="-1.305888" z3="-1.39435"/>
                     </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:.9191,-1.6717,-.4534;.9559,-1.3721,.9278;1.919,-.3544,1.1381;2.4703,-.018,-.1196;1.8499,-.8271,-1.1049;.1569,.5731,-.2771;-1.6018,.5392,1.2842;-2.1558,-.1181,.249;-2.9677,-.9306,-.39;-.8686,.6133,-1.6286;.6402,2.3796,.0491;2.1742,.1011,2.0943;.3509,-1.8526,1.6966;3.222,.7468,-.3081;2.0438,-.7945,-2.1757;.2658,-2.3967,-.9359;-1.1727,-.0113,2.1252;-1.4472,.4512,-2.4514;1.4223,2.7184,.6024;.2094,3.1594,-.4393;-1.7305,1.62,1.3897;-3.8827,-1.2491,.122;-2.7729,-1.3059,-1.3943;/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="0.925331" y3="-1.67265" z3="-0.459049"/>
                        <atom elementType="C" id="a2" x3="0.954438" y3="-1.377049" z3="0.922892"/>
                        <atom elementType="C" id="a3" x3="1.913818" y3="-0.357191" z3="1.141249"/>
                        <atom elementType="C" id="a4" x3="2.470617" y3="-0.015661" z3="-0.112351"/>
                        <atom elementType="C" id="a5" x3="1.856898" y3="-0.82321" z3="-1.10343"/>
                        <atom elementType="Ti" id="a6" x3="0.156005" y3="0.570059" z3="-0.281546"/>
                        <atom elementType="C" id="a7" x3="-1.59855" y3="0.53865" z3="1.291197"/>
                        <atom elementType="C" id="a8" x3="-2.160333" y3="-0.118807" z3="0.261706"/>
                        <atom elementType="C" id="a9" x3="-2.9720" y3="-0.926025" z3="-0.383427"/>
                        <atom elementType="N" id="a10" x3="-0.870608" y3="0.608889" z3="-1.631004"/>
                        <atom elementType="N" id="a11" x3="0.636559" y3="2.378676" z3="0.039162"/>
                        <atom elementType="H" id="a12" x3="2.163182" y3="0.095842" z3="2.1002"/>
                        <atom elementType="H" id="a13" x3="0.346872" y3="-1.861566" z3="1.687111"/>
                        <atom elementType="H" id="a14" x3="3.221149" y3="0.751799" z3="-0.294774"/>
                        <atom elementType="H" id="a15" x3="2.055852" y3="-0.786846" z3="-2.173193"/>
                        <atom elementType="H" id="a16" x3="0.276764" y3="-2.398213" z3="-0.946928"/>
                        <atom elementType="H" id="a17" x3="-1.165429" y3="-0.012059" z3="2.13008"/>
                        <atom elementType="H" id="a18" x3="-1.455828" y3="0.449083" z3="-2.449487"/>
                        <atom elementType="H" id="a19" x3="1.41695" y3="2.720521" z3="0.593003"/>
                        <atom elementType="H" id="a20" x3="0.209235" y3="3.155295" z3="-0.457205"/>
                        <atom elementType="H" id="a21" x3="-1.718132" y3="1.62074" z3="1.393384"/>
                        <atom elementType="H" id="a22" x3="-3.894357" y3="-1.239024" z3="0.118468"/>
                        <atom elementType="H" id="a23" x3="-2.768434" y3="-1.301253" z3="-1.386058"/>
                     </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:.9253,-1.6726,-.459;.9544,-1.377,.9229;1.9138,-.3572,1.1412;2.4706,-.0157,-.1124;1.8569,-.8232,-1.1034;.156,.5701,-.2815;-1.5985,.5386,1.2912;-2.1603,-.1188,.2617;-2.972,-.926,-.3834;-.8706,.6089,-1.631;.6366,2.3787,.0392;2.1632,.0958,2.1002;.3469,-1.8616,1.6871;3.2211,.7518,-.2948;2.0559,-.7868,-2.1732;.2768,-2.3982,-.9469;-1.1654,-.0121,2.1301;-1.4558,.4491,-2.4495;1.4169,2.7205,.593;.2092,3.1553,-.4572;-1.7181,1.6207,1.3934;-3.8944,-1.239,.1185;-2.7684,-1.3013,-1.3861;/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="0.934385" y3="-1.673015" z3="-0.470642"/>
                        <atom elementType="C" id="a2" x3="0.949376" y3="-1.385234" z3="0.912786"/>
                        <atom elementType="C" id="a3" x3="1.903604" y3="-0.362985" z3="1.146272"/>
                        <atom elementType="C" id="a4" x3="2.471023" y3="-0.012602" z3="-0.099439"/>
                        <atom elementType="C" id="a5" x3="1.868603" y3="-0.815985" z3="-1.101306"/>
                        <atom elementType="Ti" id="a6" x3="0.15489" y3="0.566302" z3="-0.288652"/>
                        <atom elementType="C" id="a7" x3="-1.592965" y3="0.54111" z3="1.299611"/>
                        <atom elementType="C" id="a8" x3="-2.165217" y3="-0.118265" z3="0.27884"/>
                        <atom elementType="C" id="a9" x3="-2.97707" y3="-0.921487" z3="-0.370093"/>
                        <atom elementType="N" id="a10" x3="-0.873597" y3="0.60188" z3="-1.635317"/>
                        <atom elementType="N" id="a11" x3="0.632614" y3="2.377512" z3="0.023771"/>
                        <atom elementType="H" id="a12" x3="2.142683" y3="0.084772" z3="2.110337"/>
                        <atom elementType="H" id="a13" x3="0.336008" y3="-1.876333" z3="1.668168"/>
                        <atom elementType="H" id="a14" x3="3.220582" y3="0.75847" z3="-0.270187"/>
                        <atom elementType="H" id="a15" x3="2.077302" y3="-0.77257" z3="-2.168959"/>
                        <atom elementType="H" id="a16" x3="0.293339" y3="-2.398173" z3="-0.968898"/>
                        <atom elementType="H" id="a17" x3="-1.154055" y3="-0.008257" z3="2.136466"/>
                        <atom elementType="H" id="a18" x3="-1.467983" y3="0.443099" z3="-2.447402"/>
                        <atom elementType="H" id="a19" x3="1.410971" y3="2.723245" z3="0.57807"/>
                        <atom elementType="H" id="a20" x3="0.209206" y3="3.150172" z3="-0.482021"/>
                        <atom elementType="H" id="a21" x3="-1.701922" y3="1.624833" z3="1.396102"/>
                        <atom elementType="H" id="a22" x3="-3.906524" y3="-1.227628" z3="0.122703"/>
                        <atom elementType="H" id="a23" x3="-2.765253" y3="-1.298861" z3="-1.37021"/>
                     </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">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.939988" y3="-1.672676" z3="-0.479569"/>
                        <atom elementType="C" id="a2" x3="0.944618" y3="-1.390808" z3="0.904912"/>
                        <atom elementType="C" id="a3" x3="1.895697" y3="-0.367717" z3="1.149657"/>
                        <atom elementType="C" id="a4" x3="2.471212" y3="-0.011056" z3="-0.090166"/>
                        <atom elementType="C" id="a5" x3="1.876706" y3="-0.810757" z3="-1.09992"/>
                        <atom elementType="Ti" id="a6" x3="0.154367" y3="0.564386" z3="-0.293437"/>
                        <atom elementType="C" id="a7" x3="-1.589058" y3="0.544577" z3="1.303816"/>
                        <atom elementType="C" id="a8" x3="-2.167125" y3="-0.117145" z3="0.288691"/>
                        <atom elementType="C" id="a9" x3="-2.979218" y3="-0.920008" z3="-0.359957"/>
                        <atom elementType="N" id="a10" x3="-0.875704" y3="0.597266" z3="-1.638287"/>
                        <atom elementType="N" id="a11" x3="0.63105" y3="2.376976" z3="0.013682"/>
                        <atom elementType="H" id="a12" x3="2.127443" y3="0.075896" z3="2.117437"/>
                        <atom elementType="H" id="a13" x3="0.326546" y3="-1.886239" z3="1.653631"/>
                        <atom elementType="H" id="a14" x3="3.220662" y3="0.761979" z3="-0.252255"/>
                        <atom elementType="H" id="a15" x3="2.092714" y3="-0.762194" z3="-2.165914"/>
                        <atom elementType="H" id="a16" x3="0.303904" y3="-2.396801" z3="-0.985591"/>
                        <atom elementType="H" id="a17" x3="-1.146382" y3="-0.002888" z3="2.139991"/>
                        <atom elementType="H" id="a18" x3="-1.476179" y3="0.438291" z3="-2.445868"/>
                        <atom elementType="H" id="a19" x3="1.408454" y3="2.724803" z3="0.568013"/>
                        <atom elementType="H" id="a20" x3="0.209255" y3="3.14754" z3="-0.496624"/>
                        <atom elementType="H" id="a21" x3="-1.693212" y3="1.629126" z3="1.396186"/>
                        <atom elementType="H" id="a22" x3="-3.911153" y3="-1.222793" z3="0.130157"/>
                        <atom elementType="H" id="a23" x3="-2.764586" y3="-1.299758" z3="-1.358585"/>
                     </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">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.943398" y3="-1.672324" z3="-0.485358"/>
                        <atom elementType="C" id="a2" x3="0.94132" y3="-1.394306" z3="0.899758"/>
                        <atom elementType="C" id="a3" x3="1.890436" y3="-0.370962" z3="1.151809"/>
                        <atom elementType="C" id="a4" x3="2.471281" y3="-0.010304" z3="-0.084213"/>
                        <atom elementType="C" id="a5" x3="1.881838" y3="-0.807442" z3="-1.098989"/>
                        <atom elementType="Ti" id="a6" x3="0.154089" y3="0.563353" z3="-0.296452"/>
                        <atom elementType="C" id="a7" x3="-1.586531" y3="0.547168" z3="1.306192"/>
                        <atom elementType="C" id="a8" x3="-2.167917" y3="-0.116372" z3="0.294586"/>
                        <atom elementType="C" id="a9" x3="-2.980051" y3="-0.919439" z3="-0.353521"/>
                        <atom elementType="N" id="a10" x3="-0.877244" y3="0.594437" z3="-1.640017"/>
                        <atom elementType="N" id="a11" x3="0.630317" y3="2.376735" z3="0.007301"/>
                        <atom elementType="H" id="a12" x3="2.117495" y3="0.069905" z3="2.121961"/>
                        <atom elementType="H" id="a13" x3="0.320112" y3="-1.892388" z3="1.644129"/>
                        <atom elementType="H" id="a14" x3="3.220798" y3="0.763815" z3="-0.240708"/>
                        <atom elementType="H" id="a15" x3="2.102608" y3="-0.755582" z3="-2.163863"/>
                        <atom elementType="H" id="a16" x3="0.310405" y3="-2.395616" z3="-0.996399"/>
                        <atom elementType="H" id="a17" x3="-1.141385" y3="0.001187" z3="2.142057"/>
                        <atom elementType="H" id="a18" x3="-1.482105" y3="0.435359" z3="-2.444307"/>
                        <atom elementType="H" id="a19" x3="1.407233" y3="2.725819" z3="0.561527"/>
                        <atom elementType="H" id="a20" x3="0.209327" y3="3.146054" z3="-0.505531"/>
                        <atom elementType="H" id="a21" x3="-1.6883" y3="1.632161" z3="1.395873"/>
                        <atom elementType="H" id="a22" x3="-3.913164" y3="-1.220458" z3="0.135396"/>
                        <atom elementType="H" id="a23" x3="-2.763962" y3="-1.300802" z3="-1.351228"/>
                     </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:.9434,-1.6723,-.4854;.9413,-1.3943,.8998;1.8904,-.371,1.1518;2.4713,-.0103,-.0842;1.8818,-.8074,-1.099;.1541,.5634,-.2965;-1.5865,.5472,1.3062;-2.1679,-.1164,.2946;-2.9801,-.9194,-.3535;-.8772,.5944,-1.64;.6303,2.3767,.0073;2.1175,.0699,2.122;.3201,-1.8924,1.6441;3.2208,.7638,-.2407;2.1026,-.7556,-2.1639;.3104,-2.3956,-.9964;-1.1414,.0012,2.1421;-1.4821,.4354,-2.4443;1.4072,2.7258,.5615;.2093,3.1461,-.5055;-1.6883,1.6322,1.3959;-3.9132,-1.2205,.1354;-2.764,-1.3008,-1.3512;/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="0.946524" y3="-1.671896" z3="-0.49096"/>
                        <atom elementType="C" id="a2" x3="0.937976" y3="-1.397617" z3="0.894756"/>
                        <atom elementType="C" id="a3" x3="1.885258" y3="-0.374223" z3="1.153885"/>
                        <atom elementType="C" id="a4" x3="2.471321" y3="-0.009751" z3="-0.078469"/>
                        <atom elementType="C" id="a5" x3="1.886709" y3="-0.804288" z3="-1.098071"/>
                        <atom elementType="Ti" id="a6" x3="0.153888" y3="0.56249" z3="-0.299331"/>
                        <atom elementType="C" id="a7" x3="-1.584127" y3="0.549938" z3="1.308157"/>
                        <atom elementType="C" id="a8" x3="-2.168364" y3="-0.115587" z3="0.29987"/>
                        <atom elementType="C" id="a9" x3="-2.980439" y3="-0.919267" z3="-0.347357"/>
                        <atom elementType="N" id="a10" x3="-0.878881" y3="0.5919" z3="-1.641535"/>
                        <atom elementType="N" id="a11" x3="0.629868" y3="2.376553" z3="0.001231"/>
                        <atom elementType="H" id="a12" x3="2.107829" y3="0.063955" z3="2.126301"/>
                        <atom elementType="H" id="a13" x3="0.31367" y3="-1.898148" z3="1.634899"/>
                        <atom elementType="H" id="a14" x3="3.220994" y3="0.765288" z3="-0.229555"/>
                        <atom elementType="H" id="a15" x3="2.11209" y3="-0.749264" z3="-2.161832"/>
                        <atom elementType="H" id="a16" x3="0.316425" y3="-2.394263" z3="-1.006842"/>
                        <atom elementType="H" id="a17" x3="-1.136633" y3="0.005576" z3="2.143853"/>
                        <atom elementType="H" id="a18" x3="-1.488399" y3="0.43293" z3="-2.442326"/>
                        <atom elementType="H" id="a19" x3="1.40642" y3="2.726762" z3="0.555256"/>
                        <atom elementType="H" id="a20" x3="0.209494" y3="3.144762" z3="-0.513757"/>
                        <atom elementType="H" id="a21" x3="-1.684059" y3="1.635308" z3="1.395201"/>
                        <atom elementType="H" id="a22" x3="-3.914382" y3="-1.218873" z3="0.14081"/>
                        <atom elementType="H" id="a23" x3="-2.763183" y3="-1.302287" z3="-1.344184"/>
                     </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:.9465,-1.6719,-.491;.938,-1.3976,.8948;1.8853,-.3742,1.1539;2.4713,-.0098,-.0785;1.8867,-.8043,-1.0981;.1539,.5625,-.2993;-1.5841,.5499,1.3082;-2.1684,-.1156,.2999;-2.9804,-.9193,-.3474;-.8789,.5919,-1.6415;.6299,2.3766,.0012;2.1078,.064,2.1263;.3137,-1.8981,1.6349;3.221,.7653,-.2296;2.1121,-.7493,-2.1618;.3164,-2.3943,-1.0068;-1.1366,.0056,2.1439;-1.4884,.4329,-2.4423;1.4064,2.7268,.5553;.2095,3.1448,-.5138;-1.6841,1.6353,1.3952;-3.9144,-1.2189,.1408;-2.7632,-1.3023,-1.3442;/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="0.949364" y3="-1.671451" z3="-0.496126"/>
                        <atom elementType="C" id="a2" x3="0.934804" y3="-1.400624" z3="0.89014"/>
                        <atom elementType="C" id="a3" x3="1.880382" y3="-0.377326" z3="1.155841"/>
                        <atom elementType="C" id="a4" x3="2.471362" y3="-0.009353" z3="-0.07314"/>
                        <atom elementType="C" id="a5" x3="1.891214" y3="-0.801416" z3="-1.097183"/>
                        <atom elementType="Ti" id="a6" x3="0.153773" y3="0.561757" z3="-0.302014"/>
                        <atom elementType="C" id="a7" x3="-1.581892" y3="0.552651" z3="1.309722"/>
                        <atom elementType="C" id="a8" x3="-2.168551" y3="-0.114854" z3="0.304454"/>
                        <atom elementType="C" id="a9" x3="-2.980518" y3="-0.919334" z3="-0.341755"/>
                        <atom elementType="N" id="a10" x3="-0.880552" y3="0.589663" z3="-1.642824"/>
                        <atom elementType="N" id="a11" x3="0.629635" y3="2.376398" z3="-0.004369"/>
                        <atom elementType="H" id="a12" x3="2.098799" y3="0.058354" z3="2.130327"/>
                        <atom elementType="H" id="a13" x3="0.307585" y3="-1.903335" z3="1.626348"/>
                        <atom elementType="H" id="a14" x3="3.221232" y3="0.766455" z3="-0.219216"/>
                        <atom elementType="H" id="a15" x3="2.120884" y3="-0.743497" z3="-2.159886"/>
                        <atom elementType="H" id="a16" x3="0.321901" y3="-2.392893" z3="-1.016478"/>
                        <atom elementType="H" id="a17" x3="-1.13225" y3="0.009901" z3="2.145336"/>
                        <atom elementType="H" id="a18" x3="-1.495015" y3="0.431085" z3="-2.439896"/>
                        <atom elementType="H" id="a19" x3="1.405928" y3="2.727592" z3="0.549396"/>
                        <atom elementType="H" id="a20" x3="0.209712" y3="3.143637" z3="-0.521159"/>
                        <atom elementType="H" id="a21" x3="-1.680423" y3="1.638334" z3="1.394302"/>
                        <atom elementType="H" id="a22" x3="-3.915049" y3="-1.217801" z3="0.145955"/>
                        <atom elementType="H" id="a23" x3="-2.762325" y3="-1.303943" z3="-1.337775"/>
                     </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:.9494,-1.6715,-.4961;.9348,-1.4006,.8901;1.8804,-.3773,1.1558;2.4714,-.0094,-.0731;1.8912,-.8014,-1.0972;.1538,.5618,-.302;-1.5819,.5527,1.3097;-2.1686,-.1149,.3045;-2.9805,-.9193,-.3418;-.8806,.5897,-1.6428;.6296,2.3764,-.0044;2.0988,.0584,2.1303;.3076,-1.9033,1.6263;3.2212,.7665,-.2192;2.1209,-.7435,-2.1599;.3219,-2.3929,-1.0165;-1.1322,.0099,2.1453;-1.495,.4311,-2.4399;1.4059,2.7276,.5494;.2097,3.1436,-.5212;-1.6804,1.6383,1.3943;-3.915,-1.2178,.146;-2.7623,-1.3039,-1.3378;/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="0.952014" y3="-1.67104" z3="-0.500812"/>
                        <atom elementType="C" id="a2" x3="0.931932" y3="-1.403337" z3="0.886002"/>
                        <atom elementType="C" id="a3" x3="1.875929" y3="-0.380211" z3="1.157653"/>
                        <atom elementType="C" id="a4" x3="2.471428" y3="-0.009101" z3="-0.068301"/>
                        <atom elementType="C" id="a5" x3="1.895391" y3="-0.798845" z3="-1.096346"/>
                        <atom elementType="Ti" id="a6" x3="0.15372" y3="0.561051" z3="-0.304494"/>
                        <atom elementType="C" id="a7" x3="-1.579909" y3="0.555288" z3="1.310894"/>
                        <atom elementType="C" id="a8" x3="-2.168597" y3="-0.114142" z3="0.308371"/>
                        <atom elementType="C" id="a9" x3="-2.980414" y3="-0.919538" z3="-0.336758"/>
                        <atom elementType="N" id="a10" x3="-0.882246" y3="0.587654" z3="-1.643893"/>
                        <atom elementType="N" id="a11" x3="0.629544" y3="2.376171" z3="-0.009421"/>
                        <atom elementType="H" id="a12" x3="2.090569" y3="0.053225" z3="2.133983"/>
                        <atom elementType="H" id="a13" x3="0.302048" y3="-1.907966" z3="1.618628"/>
                        <atom elementType="H" id="a14" x3="3.221494" y3="0.767355" z3="-0.209848"/>
                        <atom elementType="H" id="a15" x3="2.128979" y3="-0.738312" z3="-2.158061"/>
                        <atom elementType="H" id="a16" x3="0.326949" y3="-2.391613" z3="-1.025222"/>
                        <atom elementType="H" id="a17" x3="-1.128358" y3="0.014129" z3="2.146528"/>
                        <atom elementType="H" id="a18" x3="-1.501886" y3="0.429942" z3="-2.437102"/>
                        <atom elementType="H" id="a19" x3="1.405672" y3="2.728207" z3="0.544039"/>
                        <atom elementType="H" id="a20" x3="0.209903" y3="3.14259" z3="-0.527648"/>
                        <atom elementType="H" id="a21" x3="-1.677364" y3="1.641237" z3="1.393148"/>
                        <atom elementType="H" id="a22" x3="-3.915369" y3="-1.217073" z3="0.150685"/>
                        <atom elementType="H" id="a23" x3="-2.761429" y3="-1.305671" z3="-1.332024"/>
                     </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:.952,-1.671,-.5008;.9319,-1.4033,.886;1.8759,-.3802,1.1577;2.4714,-.0091,-.0683;1.8954,-.7988,-1.0963;.1537,.5611,-.3045;-1.5799,.5553,1.3109;-2.1686,-.1141,.3084;-2.9804,-.9195,-.3368;-.8822,.5877,-1.6439;.6295,2.3762,-.0094;2.0906,.0532,2.134;.302,-1.908,1.6186;3.2215,.7674,-.2098;2.129,-.7383,-2.1581;.3269,-2.3916,-1.0252;-1.1284,.0141,2.1465;-1.5019,.4299,-2.4371;1.4057,2.7282,.544;.2099,3.1426,-.5276;-1.6774,1.6412,1.3931;-3.9154,-1.2171,.1507;-2.7614,-1.3057,-1.332;/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="0.954465" y3="-1.670699" z3="-0.505044"/>
                        <atom elementType="C" id="a2" x3="0.929285" y3="-1.40582" z3="0.882234"/>
                        <atom elementType="C" id="a3" x3="1.871824" y3="-0.382867" z3="1.159332"/>
                        <atom elementType="C" id="a4" x3="2.471496" y3="-0.00894" z3="-0.063804"/>
                        <atom elementType="C" id="a5" x3="1.899259" y3="-0.796568" z3="-1.095502"/>
                        <atom elementType="Ti" id="a6" x3="0.153672" y3="0.560348" z3="-0.306856"/>
                        <atom elementType="C" id="a7" x3="-1.578084" y3="0.557795" z3="1.31182"/>
                        <atom elementType="C" id="a8" x3="-2.16852" y3="-0.113498" z3="0.311809"/>
                        <atom elementType="C" id="a9" x3="-2.980141" y3="-0.919878" z3="-0.332231"/>
                        <atom elementType="N" id="a10" x3="-0.883948" y3="0.585924" z3="-1.644841"/>
                        <atom elementType="N" id="a11" x3="0.629528" y3="2.375876" z3="-0.014121"/>
                        <atom elementType="H" id="a12" x3="2.082969" y3="0.048535" z3="2.137329"/>
                        <atom elementType="H" id="a13" x3="0.296932" y3="-1.912162" z3="1.611557"/>
                        <atom elementType="H" id="a14" x3="3.221752" y3="0.76808" z3="-0.201193"/>
                        <atom elementType="H" id="a15" x3="2.136478" y3="-0.733677" z3="-2.156285"/>
                        <atom elementType="H" id="a16" x3="0.33161" y3="-2.390465" z3="-1.033164"/>
                        <atom elementType="H" id="a17" x3="-1.124762" y3="0.018181" z3="2.147509"/>
                        <atom elementType="H" id="a18" x3="-1.508868" y3="0.429734" z3="-2.434182"/>
                        <atom elementType="H" id="a19" x3="1.405577" y3="2.728646" z3="0.538977"/>
                        <atom elementType="H" id="a20" x3="0.210032" y3="3.141582" z3="-0.533508"/>
                        <atom elementType="H" id="a21" x3="-1.674707" y3="1.64397" z3="1.391905"/>
                        <atom elementType="H" id="a22" x3="-3.915404" y3="-1.216664" z3="0.155056"/>
                        <atom elementType="H" id="a23" x3="-2.760445" y3="-1.307434" z3="-1.326799"/>
                     </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:.9545,-1.6707,-.505;.9293,-1.4058,.8822;1.8718,-.3829,1.1593;2.4715,-.0089,-.0638;1.8993,-.7966,-1.0955;.1537,.5603,-.3069;-1.5781,.5578,1.3118;-2.1685,-.1135,.3118;-2.9801,-.9199,-.3322;-.8839,.5859,-1.6448;.6295,2.3759,-.0141;2.083,.0485,2.1373;.2969,-1.9122,1.6116;3.2218,.7681,-.2012;2.1365,-.7337,-2.1563;.3316,-2.3905,-1.0332;-1.1248,.0182,2.1475;-1.5089,.4297,-2.4342;1.4056,2.7286,.539;.21,3.1416,-.5335;-1.6747,1.644,1.3919;-3.9154,-1.2167,.1551;-2.7604,-1.3074,-1.3268;/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="0.957893" y3="-1.670313" z3="-0.510636"/>
                        <atom elementType="C" id="a2" x3="0.925766" y3="-1.409178" z3="0.877211"/>
                        <atom elementType="C" id="a3" x3="1.866275" y3="-0.38644" z3="1.161637"/>
                        <atom elementType="C" id="a4" x3="2.471606" y3="-0.008772" z3="-0.057652"/>
                        <atom elementType="C" id="a5" x3="1.90458" y3="-0.7936" z3="-1.094232"/>
                        <atom elementType="Ti" id="a6" x3="0.153583" y3="0.55926" z3="-0.310195"/>
                        <atom elementType="C" id="a7" x3="-1.575604" y3="0.561236" z3="1.312915"/>
                        <atom elementType="C" id="a8" x3="-2.168337" y3="-0.112639" z3="0.316306"/>
                        <atom elementType="C" id="a9" x3="-2.979652" y3="-0.920447" z3="-0.326198"/>
                        <atom elementType="N" id="a10" x3="-0.886408" y3="0.58364" z3="-1.646148"/>
                        <atom elementType="N" id="a11" x3="0.629534" y3="2.37531" z3="-0.020603"/>
                        <atom elementType="H" id="a12" x3="2.07264" y3="0.042264" z3="2.141845"/>
                        <atom elementType="H" id="a13" x3="0.290075" y3="-1.917795" z3="1.602056"/>
                        <atom elementType="H" id="a14" x3="3.222092" y3="0.768996" z3="-0.189434"/>
                        <atom elementType="H" id="a15" x3="2.146749" y3="-0.727588" z3="-2.153723"/>
                        <atom elementType="H" id="a16" x3="0.338073" y3="-2.389011" z3="-1.043741"/>
                        <atom elementType="H" id="a17" x3="-1.119842" y3="0.023768" z3="2.148678"/>
                        <atom elementType="H" id="a18" x3="-1.519199" y3="0.430708" z3="-2.429809"/>
                        <atom elementType="H" id="a19" x3="1.405556" y3="2.729033" z3="0.531917"/>
                        <atom elementType="H" id="a20" x3="0.210116" y3="3.140102" z3="-0.541386"/>
                        <atom elementType="H" id="a21" x3="-1.671229" y3="1.647694" z3="1.390064"/>
                        <atom elementType="H" id="a22" x3="-3.91526" y3="-1.216319" z3="0.160956"/>
                        <atom elementType="H" id="a23" x3="-2.759008" y3="-1.30991" z3="-1.319828"/>
                     </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">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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               <module cmlx:templateRef="finalspenergy">
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                  <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,-1.6703,-.5119;.925,-1.41,.8761;1.8649,-.3873,1.1623;2.4717,-.0088,-.0561;1.906,-.793,-1.0938;.1535,.5589,-.3112;-1.575,.5621,1.3131;-2.1683,-.1125,.3173;-2.9794,-.9207,-.3248;-.8871,.5831,-1.6466;.6295,2.375,-.0224;2.07,.0408,2.143;.2884,-1.9192,1.5998;3.2222,.7692,-.1865;2.1495,-.7263,-2.153;.3398,-2.3888,-1.0462;-1.1185,.0252,2.1488;-1.5227,.4322,-2.4283;1.4056,2.7289,.53;.21,3.1396,-.5433;-1.6704,1.6486,1.3895;-3.9151,-1.2164,.1623;-2.7585,-1.3106,-1.3182;/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">-1269.92066114</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">835.07522042</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2104.99588156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-3393.49177174</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1288.49589018</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-2533.91436906</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1263.99370792</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00468907</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">47.999966179758</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">47.999966179758</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">95.999932359516</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-74.616910154758</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.393851042456</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-78.010761197214</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025865522</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">-1269.94652666</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.18141101</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.00944065</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">-1269.75284246</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01227319</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.18141101</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.19368420</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1269.75284246</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1269.75189825</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">0.01584545</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01432276</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01973559</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04990379</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1269.75189825</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.04990379</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1269.80180204</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.14472462</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025862602</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025854283</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025845819</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025837818</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025829029</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025820278</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025817327</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025816544</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025816559</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025817114</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025817818</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025818684</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025819882</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025820082</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">-4873.0253 -543.5444 -453.4436 -453.4299 -453.3641 -390.1603 -390.0919 -280.0445 -278.9947 -278.9644 -278.5021 -278.4623 -278.4052 -278.3947 -278.3656 -64.7201 -40.4310 -40.1979 -40.1671 -24.3440 -22.4818 -21.6667 -20.0653 -19.8055 -19.5059 -19.4645 -14.9316 -14.9199 -14.7991 -14.5644 -12.9797 -12.8175 -12.6963 -12.3954 -11.2638 -10.9846 -10.9180 -10.4634 -10.4542 -10.3907 -9.4656 -8.6765 -8.1519 -7.1138 -7.0055 -6.5791 -6.4782 -6.2975 -0.8615 -0.2397 0.1768 0.5941 0.7576 0.8096 0.9892 1.7042 2.1680 2.3537 2.6777 2.8908 3.0104 3.4271 3.8752 3.9505 4.1057 4.2667 4.8751 5.1224 5.3146 5.7194 6.5432 6.7065 6.7602 7.6753 8.0088 8.5025 8.5991 9.1677 9.5050 10.1519 11.2048 12.0968 12.3812 12.6614 13.0914 13.2107 13.3182 13.6562 13.9355 14.0775 14.7335 15.8730 15.9580 16.6803 17.1326 17.2793 17.4650 17.8296 17.9614 18.2171 18.5343 18.7144 18.8811 19.0756 19.3862 19.5069 19.7270 19.9624 20.3867 20.7083 20.7436 21.5600 21.5911 21.8434 21.9694 22.6581 22.7798 23.0901 23.2180 23.8999 24.1821 24.3620 24.9505 25.5973 25.8260 26.6469 27.9191 28.0741 28.5302 29.1198 29.3565 29.7914 29.8752 30.7555 32.6287 33.2825 33.9694 34.7437 35.0515 35.0980 35.2780 36.0818 36.6492 37.4354 38.2313 38.7312 40.1724 41.0110 41.1611 42.1718 42.7528 43.3650 44.2425 44.6530 45.2042 45.3510 45.5350 45.9070 46.6766 46.9148 47.3739 47.6472 47.7797 48.4771 48.7409 49.1596 49.2541 49.8191 50.1433 50.5821 50.7118 51.1481 51.2775 51.9225 52.4512 53.1071 53.4974 53.9329 54.4250 54.7142 55.2077 55.9468 56.3387 56.5696 56.8087 57.1679 57.8067 58.7937 59.7513 60.3355 60.5233 60.9543 61.0643 61.2988 61.3434 61.8951 62.6881 63.3226 63.6909 64.2994 64.3951 64.8308 68.3495 68.4250 69.1130 69.1529 69.3832 71.1011 71.2144 71.8868 73.1685 73.1962 74.1327 75.3532 75.5324 75.7647 77.0488 77.4163 77.6111 77.8401 79.9229 80.6402 84.2243 85.8974 86.1497 86.8339 89.3941 91.9927 94.1680 94.2148 95.0155</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025820099</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1269.947149087078</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.57984 2.05323 -0.52661 -1.38968 1.38538 -0.00430 2.14068 -1.77751 0.36317</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.63971</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.62601</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
