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<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">6.0.1</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/>
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                        z3="-0.388854"/>
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                        z3="-0.448237"/>
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a7 a37" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
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                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
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                  <bond atomRefs2="a24 a51" order="S"/>
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                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
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                  <bond atomRefs2="a53 a60" order="S"/>
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               <formula concise="C27H23F6NO4">
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               </formula>
               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            <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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">2115</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>
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                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
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                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">input</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">278</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1316</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4574.6344250440 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
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                        <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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">2115</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">input</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">278</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1316</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4584.3876814237 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <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">UKS wB97X-D3 def2-TZVP def2/J RIJCOSX CPCM(Toluene) NEB-TS TightSCF Freq</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">NEB</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                     </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="1.97763"
                              y3="5.168415"
                              z3="0.014687"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.945751"
                              y3="4.081914"
                              z3="-0.048237"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.377208"
                              y3="4.355003"
                              z3="-0.378977"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.279349"
                              y3="3.315904"
                              z3="-0.444704"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.85192"
                              y3="2.015803"
                              z3="-0.201423"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.75623"
                              y3="0.8724"
                              z3="-0.328487"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.260204"
                              y3="0.493326"
                              z3="-2.546312"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.724811"
                              y3="-0.782304"
                              z3="-2.490242"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.475625"
                              y3="-1.118096"
                              z3="-1.897321"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.6741"
                              y3="-0.21796"
                              z3="-1.866376"/>
                        <atom elementType="C"
                              id="a11"
                              x3="2.218282"
                              y3="0.034535"
                              z3="-0.458201"/>
                        <atom elementType="C"
                              id="a12"
                              x3="3.327859"
                              y3="1.093732"
                              z3="-0.522657"/>
                        <atom elementType="O"
                              id="a13"
                              x3="3.94555"
                              y3="1.20973"
                              z3="0.648678"/>
                        <atom elementType="C"
                              id="a14"
                              x3="4.964845"
                              y3="2.209425"
                              z3="0.711875"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.639518"
                              y3="1.697986"
                              z3="-1.513768"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.887385"
                              y3="-1.221152"
                              z3="0.122627"/>
                        <atom elementType="O"
                              id="a17"
                              x3="3.836639"
                              y3="-1.67071"
                              z3="-0.694078"/>
                        <atom elementType="C"
                              id="a18"
                              x3="4.568522"
                              y3="-2.815256"
                              z3="-0.244857"/>
                        <atom elementType="O"
                              id="a19"
                              x3="2.623673"
                              y3="-1.736294"
                              z3="1.176917"/>
                        <atom elementType="C"
                              id="a20"
                              x3="1.027155"
                              y3="0.447311"
                              z3="0.442727"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-0.033958"
                              y3="-0.622195"
                              z3="0.380832"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-1.370978"
                              y3="-0.33338"
                              z3="0.266719"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.366952"
                              y3="-1.40731"
                              z3="0.562556"/>
                        <atom elementType="C"
                              id="a24"
                              x3="-3.349878"
                              y3="-1.289856"
                              z3="1.554677"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-4.267038"
                              y3="-2.310941"
                              z3="1.773523"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-4.213309"
                              y3="-3.469949"
                              z3="1.02232"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-3.21802"
                              y3="-3.627442"
                              z3="0.072343"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.308666"
                              y3="-2.608801"
                              z3="-0.141765"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.490521"
                              y3="1.831093"
                              z3="0.133668"/>
                        <atom elementType="N"
                              id="a30"
                              x3="1.348081"
                              y3="2.840818"
                              z3="0.220313"/>
                        <atom elementType="H"
                              id="a31"
                              x3="1.567445"
                              y3="6.120548"
                              z3="-0.322215"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.83075"
                              y3="4.91264"
                              z3="-0.61659"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.345811"
                              y3="5.291293"
                              z3="1.0354"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.685887"
                              y3="5.369326"
                              z3="-0.590935"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.317952"
                              y3="3.499196"
                              z3="-0.701617"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.811741"
                              y3="1.097759"
                              z3="-0.433707"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.614156"
                              y3="1.362034"
                              z3="-2.514864"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.211782"
                              y3="0.651418"
                              z3="-3.04041"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.412105"
                              y3="-1.594258"
                              z3="-2.708137"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.694505"
                              y3="-2.179746"
                              z3="-1.813901"/>
                        <atom elementType="H"
                              id="a41"
                              x3="1.447962"
                              y3="0.751036"
                              z3="-2.309656"/>
                        <atom elementType="H"
                              id="a42"
                              x3="2.465178"
                              y3="-0.661377"
                              z3="-2.473495"/>
                        <atom elementType="H"
                              id="a43"
                              x3="5.360739"
                              y3="2.166224"
                              z3="1.722051"/>
                        <atom elementType="H"
                              id="a44"
                              x3="4.530922"
                              y3="3.188727"
                              z3="0.510465"/>
                        <atom elementType="H"
                              id="a45"
                              x3="5.745934"
                              y3="1.998259"
                              z3="-0.017807"/>
                        <atom elementType="H"
                              id="a46"
                              x3="3.899613"
                              y3="-3.666482"
                              z3="-0.126557"/>
                        <atom elementType="H"
                              id="a47"
                              x3="5.0572"
                              y3="-2.602227"
                              z3="0.704709"/>
                        <atom elementType="H"
                              id="a48"
                              x3="5.305047"
                              y3="-3.012923"
                              z3="-1.017872"/>
                        <atom elementType="H"
                              id="a49"
                              x3="1.409611"
                              y3="0.472503"
                              z3="1.467935"/>
                        <atom elementType="H"
                              id="a50"
                              x3="0.247273"
                              y3="-1.566324"
                              z3="0.827786"/>
                        <atom elementType="C"
                              id="a51"
                              x3="-3.462548"
                              y3="-0.067348"
                              z3="2.440694"/>
                        <atom elementType="H"
                              id="a52"
                              x3="-5.02041"
                              y3="-2.201171"
                              z3="2.541144"/>
                        <atom elementType="C"
                              id="a53"
                              x3="-5.191705"
                              y3="-4.587847"
                              z3="1.261218"/>
                        <atom elementType="H"
                              id="a54"
                              x3="-3.151973"
                              y3="-4.541904"
                              z3="-0.503958"/>
                        <atom elementType="H"
                              id="a55"
                              x3="-1.530579"
                              y3="-2.748401"
                              z3="-0.876608"/>
                        <atom elementType="F"
                              id="a56"
                              x3="-2.273993"
                              y3="0.414235"
                              z3="2.821656"/>
                        <atom elementType="F"
                              id="a57"
                              x3="-4.119682"
                              y3="0.936935"
                              z3="1.828761"/>
                        <atom elementType="F"
                              id="a58"
                              x3="-4.143785"
                              y3="-0.335102"
                              z3="3.566926"/>
                        <atom elementType="F"
                              id="a59"
                              x3="-6.267231"
                              y3="-4.191784"
                              z3="1.952486"/>
                        <atom elementType="F"
                              id="a60"
                              x3="-5.633339"
                              y3="-5.113952"
                              z3="0.107694"/>
                        <atom elementType="F"
                              id="a61"
                              x3="-4.631738"
                              y3="-5.597036"
                              z3="1.952347"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a32" order="S"/>
                        <bond atomRefs2="a1 a31" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a33" order="S"/>
                        <bond atomRefs2="a2 a30" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a34" order="S"/>
                        <bond atomRefs2="a4 a35" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a6 a36" order="S"/>
                        <bond atomRefs2="a7 a37" order="S"/>
                        <bond atomRefs2="a7 a38" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a39" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a40" order="S"/>
                        <bond atomRefs2="a10 a41" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a42" order="S"/>
                        <bond atomRefs2="a11 a20" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a44" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a14 a45" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a47" order="S"/>
                        <bond atomRefs2="a18 a46" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a49" order="S"/>
                        <bond atomRefs2="a20 a29" order="S"/>
                        <bond atomRefs2="a21 a50" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a28" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a51" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a52" order="S"/>
                        <bond atomRefs2="a26 a53" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a54" order="S"/>
                        <bond atomRefs2="a28 a55" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a51 a58" order="S"/>
                        <bond atomRefs2="a51 a56" order="S"/>
                        <bond atomRefs2="a51 a57" order="S"/>
                        <bond atomRefs2="a53 a61" order="S"/>
                        <bond atomRefs2="a53 a59" order="S"/>
                        <bond atomRefs2="a53 a60" order="S"/>
                     </bondArray>
                     <formula concise="C27H23F6NO4">
                        <atomArray count="27 23 6 1 4" elementType="C H F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">516.2836191999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C27H23F6NO4/c1-5-6-11-25(23(35)37-3,24(36)38-4)21-13-17(12-16-8-7-15(2)34-22(16)21)19-10-9-18(26(28,29)30)14-20(19)27(31,32)33/h5-10,12-14,21H,1,11H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,14,18,8,9,3,4,27,28,10,6,21,25,2,5,22,26,23,24,20,29,12,16,11,53,51,59,60,61,56,57,58,30,15,19,13,17/E:(3,4)(23,24)(28,29,30)(31,32,33)(35,36)(37,38)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,34.2,35.1,36.1/rA:61nCC3C3C3C3C3C3C3C3CCC3OCO1C3OCO1CC3C3C3C3C3C3C3C3C3N2HHHHHHHHHHHHHHHHHHHHCHCHHFFFFFF/rB:s1;s2;s3;s4;s5;;s7;s8;s9;s10;s11;s12;s13;s12;s11;s16;s17;s16;s11;s20;s6s21;s22;s23;s24;s25;s26;s23s27;s5s20;s2s29;s1;s1;s1;s3;s4;s6;s7;s7;s8;s9;s10;s10;s14;s14;s14;s18;s18;s18;s20;s21;s24;s25;s26;s27;s28;s51;s51;s51;s53;s53;s53;/rC:1.9776,5.1684,.0147;.9458,4.0819,-.0482;-.3772,4.355,-.379;-1.2793,3.3159,-.4447;-.8519,2.0158,-.2014;-1.7562,.8724,-.3285;-1.2602,.4933,-2.5463;-.7248,-.7823,-2.4902;.4756,-1.1181,-1.8973;1.6741,-.218,-1.8664;2.2183,.0345,-.4582;3.3279,1.0937,-.5227;3.9455,1.2097,.6487;4.9648,2.2094,.7119;3.6395,1.698,-1.5138;2.8874,-1.2212,.1226;3.8366,-1.6707,-.6941;4.5685,-2.8153,-.2449;2.6237,-1.7363,1.1769;1.0272,.4473,.4427;-.034,-.6222,.3808;-1.371,-.3334,.2667;-2.367,-1.4073,.5626;-3.3499,-1.2899,1.5547;-4.267,-2.3109,1.7735;-4.2133,-3.4699,1.0223;-3.218,-3.6274,.0723;-2.3087,-2.6088,-.1418;.4905,1.8311,.1337;1.3481,2.8408,.2203;1.5674,6.1205,-.3222;2.8308,4.9126,-.6166;2.3458,5.2913,1.0354;-.6859,5.3693,-.5909;-2.318,3.4992,-.7016;-2.8117,1.0978,-.4337;-.6142,1.362,-2.5149;-2.2118,.6514,-3.0404;-1.4121,-1.5943,-2.7081;.6945,-2.1797,-1.8139;1.448,.751,-2.3097;2.4652,-.6614,-2.4735;5.3607,2.1662,1.7221;4.5309,3.1887,.5105;5.7459,1.9983,-.0178;3.8996,-3.6665,-.1266;5.0572,-2.6022,.7047;5.305,-3.0129,-1.0179;1.4096,.4725,1.4679;.2473,-1.5663,.8278;-3.4625,-.0673,2.4407;-5.0204,-2.2012,2.5411;-5.1917,-4.5878,1.2612;-3.152,-4.5419,-.504;-1.5306,-2.7484,-.8766;-2.274,.4142,2.8217;-4.1197,.9369,1.8288;-4.1438,-.3351,3.5669;-6.2672,-4.1918,1.9525;-5.6333,-5.114,.1077;-4.6317,-5.597,1.9523;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.970186"
                              y3="5.171209"
                              z3="0.064375"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.942692"
                              y3="4.082253"
                              z3="-0.021273"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.378878"
                              y3="4.353208"
                              z3="-0.359701"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.276124"
                              y3="3.31091"
                              z3="-0.442131"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.846254"
                              y3="2.010489"
                              z3="-0.203508"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.748423"
                              y3="0.864498"
                              z3="-0.331771"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.265466"
                              y3="0.504185"
                              z3="-2.522297"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.739872"
                              y3="-0.780679"
                              z3="-2.457869"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.465991"
                              y3="-1.114601"
                              z3="-1.887719"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.663679"
                              y3="-0.215082"
                              z3="-1.871692"/>
                        <atom elementType="C"
                              id="a11"
                              x3="2.222615"
                              y3="0.0359"
                              z3="-0.469042"/>
                        <atom elementType="C"
                              id="a12"
                              x3="3.335061"
                              y3="1.092231"
                              z3="-0.54175"/>
                        <atom elementType="O"
                              id="a13"
                              x3="3.965678"
                              y3="1.199027"
                              z3="0.623545"/>
                        <atom elementType="C"
                              id="a14"
                              x3="4.987944"
                              y3="2.195531"
                              z3="0.685353"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.640578"
                              y3="1.697011"
                              z3="-1.53424"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.89121"
                              y3="-1.221519"
                              z3="0.106792"/>
                        <atom elementType="O"
                              id="a17"
                              x3="3.830034"
                              y3="-1.676686"
                              z3="-0.718966"/>
                        <atom elementType="C"
                              id="a18"
                              x3="4.561065"
                              y3="-2.824068"
                              z3="-0.275556"/>
                        <atom elementType="O"
                              id="a19"
                              x3="2.634328"
                              y3="-1.733774"
                              z3="1.164039"/>
                        <atom elementType="C"
                              id="a20"
                              x3="1.036532"
                              y3="0.444675"
                              z3="0.442471"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-0.025026"
                              y3="-0.624689"
                              z3="0.387107"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-1.358639"
                              y3="-0.338759"
                              z3="0.274293"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.355775"
                              y3="-1.408593"
                              z3="0.572501"/>
                        <atom elementType="C"
                              id="a24"
                              x3="-3.371157"
                              y3="-1.271416"
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.672123867745</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.673257583816</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.673850136095</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.674611352242</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.675068731654</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.675404841673</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.675958958141</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676246206375</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676495233990</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676550685266</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676596524529</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676623915358</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676619640109</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676624504055</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676635849864</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676655174662</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676679507790</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676699918085</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676719184618</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676723392622</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676711057567</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676717048219</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676757696502</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676772484818</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676769349628</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676764162503</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676770158673</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676796039731</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676804417434</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676795721868</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676811269656</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676797466868</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676813049061</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="150">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="150"
                            units="nonsi:electronvolt">-675.5488 -675.4782 -675.4705 -675.4462 -675.4130 -675.4123 -524.9623 -524.7550 -523.3310 -523.0972 -392.3736 -286.7664 -286.7575 -283.5896 -283.4258 -281.1619 -281.0015 -280.9946 -280.9812 -280.9649 -280.9290 -280.8633 -280.8382 -280.6895 -280.5855 -280.4460 -280.3522 -280.3006 -280.2175 -280.1709 -280.1571 -280.1477 -280.1388 -279.9122 -279.8797 -279.8203 -279.6126 -279.4357 -39.2611 -39.2236 -36.7985 -36.7251 -36.6782 -36.6692 -33.9407 -33.6132 -31.3303 -31.1228 -29.2757 -27.8945 -27.0313 -26.1991 -25.5141 -25.2078 -25.0577 -24.7980 -24.2496 -23.5970 -23.2377 -22.9319 -22.7796 -22.6616 -22.1784 -21.8301 -20.7306 -20.6944 -20.4533 -20.3610 -19.8325 -19.6368 -19.4536 -19.2913 -19.2605 -19.2352 -18.9816 -18.9065 -18.2504 -17.9422 -17.6229 -17.4051 -17.2335 -17.0853 -17.0081 -16.5703 -16.4100 -16.3217 -16.2320 -16.0678 -15.9458 -15.9302 -15.9052 -15.8532 -15.8318 -15.7658 -15.6706 -15.3323 -15.0442 -14.9244 -14.8507 -14.8033 -14.7251 -14.6400 -14.6188 -14.5355 -14.3898 -14.2561 -14.2026 -14.1543 -14.0286 -13.9467 -13.8887 -13.7669 -13.6931 -13.5632 -13.4581 -13.2665 -13.1239 -13.0277 -12.9498 -12.8718 -12.7523 -12.6634 -12.5664 -12.4175 -12.3398 -12.2245 -11.9143 -11.7921 -11.2860 -11.0994 -10.7561 -10.3402 -10.2318 -10.1943 -10.0481 -9.6586 -9.6032 -8.8373 -7.7300 0.2907 0.4889 0.9531 1.0264 1.4157 1.9111 2.5044 2.7576 3.0387 3.3101 3.5267</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="150">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="150"
                            units="nonsi:electronvolt">-675.5488 -675.4782 -675.4705 -675.4462 -675.4130 -675.4123 -524.9623 -524.7550 -523.3310 -523.0972 -392.3736 -286.7664 -286.7575 -283.5896 -283.4258 -281.1619 -281.0015 -280.9946 -280.9812 -280.9649 -280.9290 -280.8633 -280.8382 -280.6895 -280.5855 -280.4460 -280.3522 -280.3006 -280.2175 -280.1709 -280.1571 -280.1477 -280.1388 -279.9122 -279.8797 -279.8203 -279.6126 -279.4357 -39.2611 -39.2236 -36.7985 -36.7251 -36.6782 -36.6692 -33.9407 -33.6132 -31.3303 -31.1228 -29.2757 -27.8945 -27.0313 -26.1991 -25.5141 -25.2078 -25.0577 -24.7980 -24.2496 -23.5970 -23.2377 -22.9319 -22.7796 -22.6616 -22.1784 -21.8301 -20.7306 -20.6944 -20.4533 -20.3610 -19.8325 -19.6368 -19.4536 -19.2913 -19.2605 -19.2352 -18.9816 -18.9065 -18.2504 -17.9422 -17.6229 -17.4051 -17.2335 -17.0853 -17.0081 -16.5703 -16.4100 -16.3217 -16.2320 -16.0678 -15.9458 -15.9302 -15.9052 -15.8532 -15.8318 -15.7658 -15.6706 -15.3323 -15.0442 -14.9244 -14.8507 -14.8033 -14.7251 -14.6400 -14.6188 -14.5355 -14.3898 -14.2561 -14.2026 -14.1543 -14.0286 -13.9467 -13.8887 -13.7669 -13.6931 -13.5632 -13.4581 -13.2665 -13.1239 -13.0277 -12.9498 -12.8718 -12.7523 -12.6634 -12.5664 -12.4175 -12.3398 -12.2245 -11.9143 -11.7921 -11.2860 -11.0994 -10.7561 -10.3402 -10.2318 -10.1943 -10.0481 -9.6586 -9.6032 -8.8373 -7.7300 0.2907 0.4889 0.9531 1.0264 1.4157 1.9111 2.5044 2.7576 3.0387 3.3101 3.5267</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="183">0.00 0.00 0.00 0.00 0.00 0.00 -561.51 21.87 25.31 28.92 32.46 45.59 49.72 54.85 75.22 78.83 82.78 98.37 107.72 112.08 117.09 125.71 134.08 141.76 150.38 152.31 160.20 171.21 180.27 182.45 207.11 218.68 228.40 243.08 250.61 260.97 280.21 290.63 292.29 315.17 319.75 337.89 350.28 364.44 374.13 398.57 406.28 411.66 415.25 429.82 445.47 459.93 469.81 500.69 510.40 526.21 544.55 552.36 567.84 576.03 587.41 589.81 617.11 625.24 637.86 673.12 686.91 689.63 703.30 712.77 723.77 754.67 760.30 764.30 790.19 798.97 813.85 835.05 837.57 846.73 858.47 866.38 869.27 888.73 895.27 920.10 943.77 955.92 965.58 971.96 995.76 1002.47 1009.42 1019.97 1025.32 1027.41 1032.84 1041.22 1057.97 1066.98 1067.27 1081.21 1111.00 1115.79 1118.14 1135.22 1140.96 1149.12 1157.87 1165.76 1176.00 1179.27 1179.95 1183.48 1198.22 1204.88 1216.49 1219.88 1221.55 1245.36 1249.01 1276.79 1279.96 1282.14 1289.42 1291.95 1298.63 1300.68 1304.29 1330.87 1340.18 1346.00 1353.52 1357.58 1371.79 1411.04 1442.88 1453.06 1468.69 1473.09 1476.71 1479.18 1482.97 1483.64 1485.74 1487.35 1490.30 1490.71 1504.06 1520.84 1531.42 1549.79 1582.46 1621.05 1650.54 1660.93 1679.89 1703.45 1807.01 1827.59 3065.08 3079.00 3080.94 3086.35 3102.29 3134.92 3142.14 3155.40 3160.77 3161.98 3164.44 3168.43 3177.25 3195.47 3195.52 3197.03 3216.30 3218.18 3220.53 3235.63 3247.08 3250.65 3258.48</array>
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                             dictRef="cc:displacement"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,14,18,8,9,3,4,27,28,10,6,21,25,2,5,22,26,23,24,20,29,12,16,11,53,51,59,60,61,56,57,58,30,15,19,13,17/E:(3,4)(23,24)(28,29,30)(31,32,33)(35,36)(37,38)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,34.2,35.1,36.1/rA:61nCC3C3C3C3C3C3C3C3CCC3OCO1C3OCO1CC3C3C3C3C3C3C3C3C3N2HHHHHHHHHHHHHHHHHHHHCHCHHFFFFFF/rB:s1;s2;s3;s4;s5;;s7;s8;s9;s10;s11;s12;s13;s12;s11;s16;s17;s16;s11;s20;s6s21;s22;s23;s24;s25;s26;s23s27;s5s20;s2s29;s1;s1;s1;s3;s4;s6;s7;s7;s8;s9;s10;s10;s14;s14;s14;s18;s18;s18;s20;s21;s24;s25;s26;s27;s28;s51;s51;s51;s53;s53;s53;/rC:2.011,5.1444,.2851;.988,4.0618,.1105;-.3107,4.3329,-.306;-1.1994,3.2864,-.4523;-.7815,1.9855,-.1981;-1.6986,.8438,-.274;-1.3959,.2957,-2.4345;-.7868,-.9403,-2.3429;.4552,-1.1577,-1.7582;1.5974,-.1863,-1.857;2.2453,.0485,-.494;3.3299,1.1269,-.5891;4.0298,1.1915,.5393;5.0251,2.2137,.604;3.5554,1.7873,-1.5666;2.9548,-1.2147,.0105;3.8495,-1.6357,-.8806;4.6222,-2.7809,-.5083;2.759,-1.7584,1.0644;1.0929,.4216,.4732;.0317,-.6543,.3994;-1.3181,-.3357,.3575;-2.3225,-1.3894,.6464;-3.4849,-1.1725,1.4026;-4.4095,-2.1921,1.5866;-4.1906,-3.4443,1.0453;-3.0233,-3.6958,.3429;-2.1082,-2.6795,.1554;.5445,1.8047,.1953;1.3872,2.816,.3611;1.5709,6.1346,.1724;2.8019,5.0284,-.4595;2.4733,5.0716,1.2706;-.6168,5.3527,-.5025;-2.2243,3.4723,-.7553;-2.7478,1.0865,-.3698;-.8082,1.1982,-2.5343;-2.4022,.3569,-2.8318;-1.428,-1.8092,-2.4605;.7577,-2.1972,-1.6489;1.2644,.7779,-2.2403;2.3394,-.566,-2.5607;5.4824,2.1195,1.5848;4.556,3.1913,.4941;5.7683,2.0722,-.1801;3.9701,-3.6349,-.329;5.1997,-2.5683,.3907;5.2827,-2.9752,-1.3483;1.506,.428,1.4858;.3165,-1.5891,.8657;-3.7867,.1396,2.097;-5.3002,-2.0082,2.17;-5.1793,-4.5573,1.2559;-2.8295,-4.6807,-.064;-1.2018,-2.8856,-.3955;-2.6963,.7343,2.5916;-4.3889,1.0271,1.2792;-4.6249,-.0353,3.131;-6.3562,-4.119,1.719;-5.4247,-5.2241,.116;-4.7227,-5.464,2.1388;</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">-1997.63115045287441</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4574.63442504396244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6572.25167134405547</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11847.61239083439250</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5275.36071949033703</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.01389222783249</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3987.39496598427695</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1989.76381553140254</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00395390390561</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">138.999994478734</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">138.999994478734</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">277.999988957469</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-180.593415593848</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.040973415</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041060606</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041093115</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041085983</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041097029</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041096873</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041103682</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041106230</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041115680</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041097429</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041143298</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041096803</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041142139</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041120401</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041130783</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041135753</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041147523</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041147358</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041164354</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041157928</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041165442</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041167610</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041166058</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041176575</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041154924</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041185766</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041136461</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041152338</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041158094</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041179395</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041163510</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041185547</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041167645</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.3870</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4961</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">C O N H F</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.0400 1.8240 1.8600 1.3200 1.7640</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TOLUENE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4834</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3758.5930</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1794.1502</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="150">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="150"
                            units="nonsi:electronvolt">-675.5506 -675.4816 -675.4736 -675.4646 -675.4487 -675.4089 -524.9671 -524.7527 -523.3444 -523.1186 -392.3767 -286.7959 -286.7486 -283.5856 -283.4385 -281.1700 -280.9941 -280.9774 -280.9699 -280.9591 -280.9429 -280.9030 -280.8176 -280.6738 -280.5791 -280.4278 -280.3480 -280.3005 -280.2498 -280.2030 -280.1998 -280.1735 -280.0981 -279.9010 -279.8674 -279.8512 -279.5759 -279.4515 -39.2665 -39.2491 -36.7941 -36.7588 -36.6959 -36.6689 -33.9398 -33.6105 -31.3462 -31.1475 -29.3206 -27.9052 -27.1022 -26.2326 -25.5184 -25.2001 -25.0982 -24.7965 -24.2266 -23.6434 -23.2546 -22.9016 -22.7997 -22.6778 -22.1863 -21.8626 -20.7931 -20.7272 -20.4681 -20.2712 -19.8604 -19.6565 -19.4538 -19.2860 -19.2697 -19.2467 -19.0021 -18.9316 -18.2664 -17.9778 -17.6227 -17.4574 -17.2209 -17.0726 -17.0316 -16.5824 -16.4744 -16.2899 -16.2279 -16.0481 -15.9617 -15.9405 -15.9285 -15.8801 -15.8436 -15.7684 -15.6561 -15.3485 -15.0923 -14.9292 -14.8533 -14.8122 -14.7167 -14.6524 -14.6301 -14.5410 -14.3672 -14.2380 -14.1963 -14.1729 -14.0472 -13.9457 -13.9173 -13.7970 -13.7314 -13.5529 -13.4391 -13.3050 -13.1537 -13.0090 -12.9915 -12.8995 -12.7447 -12.6495 -12.5984 -12.3957 -12.3258 -12.2380 -11.9301 -11.8047 -11.2995 -11.1057 -10.7906 -10.3954 -10.2361 -10.2236 -10.0535 -9.7119 -9.6449 -8.6012 -7.9722 0.1006 0.7628 0.9704 1.0112 1.6868 1.9237 2.3942 2.7900 2.9865 3.3084 3.5446</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="150">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="150"
                            units="nonsi:electronvolt">-675.5506 -675.4816 -675.4736 -675.4646 -675.4487 -675.4089 -524.9671 -524.7527 -523.3444 -523.1186 -392.3767 -286.7959 -286.7486 -283.5856 -283.4385 -281.1700 -280.9941 -280.9774 -280.9699 -280.9591 -280.9429 -280.9030 -280.8176 -280.6738 -280.5791 -280.4278 -280.3480 -280.3005 -280.2498 -280.2030 -280.1998 -280.1735 -280.0981 -279.9010 -279.8674 -279.8512 -279.5759 -279.4515 -39.2665 -39.2491 -36.7941 -36.7588 -36.6959 -36.6689 -33.9398 -33.6105 -31.3462 -31.1475 -29.3206 -27.9052 -27.1022 -26.2326 -25.5184 -25.2001 -25.0982 -24.7965 -24.2266 -23.6434 -23.2546 -22.9016 -22.7997 -22.6778 -22.1863 -21.8626 -20.7931 -20.7272 -20.4681 -20.2712 -19.8604 -19.6565 -19.4538 -19.2860 -19.2697 -19.2467 -19.0021 -18.9316 -18.2664 -17.9778 -17.6227 -17.4574 -17.2209 -17.0726 -17.0316 -16.5824 -16.4744 -16.2899 -16.2279 -16.0481 -15.9617 -15.9405 -15.9285 -15.8801 -15.8436 -15.7684 -15.6561 -15.3485 -15.0923 -14.9292 -14.8533 -14.8122 -14.7167 -14.6524 -14.6301 -14.5410 -14.3672 -14.2380 -14.1963 -14.1729 -14.0472 -13.9457 -13.9173 -13.7970 -13.7314 -13.5529 -13.4391 -13.3050 -13.1537 -13.0090 -12.9915 -12.8995 -12.7447 -12.6495 -12.5984 -12.3957 -12.3258 -12.2380 -11.9301 -11.8047 -11.2995 -11.1057 -10.7906 -10.3954 -10.2361 -10.2236 -10.0535 -9.7119 -9.6449 -8.6012 -7.9722 0.1006 0.7628 0.9704 1.0112 1.6868 1.9237 2.3942 2.7900 2.9865 3.3084 3.5446</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.041168362</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1997.676813672841</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">60.512892910 -59.420883651 1.092009259 29.135917951 -28.848244789 0.287673162 -25.359530873 24.521885800 -0.837645073</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.406018968</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.573816200</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">539.47</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1997.67681367</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.46100893</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03084134</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">-1997.18213087</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03367388</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.46100893</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.49468281</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1997.18213087</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1997.18118666</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">0.05534529</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01789253</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02125826</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.09449608</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1997.18118666</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.09449608</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1997.27568274</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.40113093</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
