<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">510</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H15F3N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=Tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(ESP,Dipole,Regular)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/33=2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/42=6)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/50=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="1.44674" y3="-0.03343" z3="-2.49487"/>
                  <atom elementType="F" id="a2" x3="2.59042" y3="2.27193" z3="-1.87751"/>
                  <atom elementType="F" id="a3" x3="1.37447" y3="1.7081" z3="2.65847"/>
                  <atom elementType="O" id="a4" x3="-0.84332" y3="-3.59918" z3="-0.33077"/>
                  <atom elementType="O" id="a5" x3="0.40399" y3="-2.79519" z3="1.37228"/>
                  <atom elementType="O" id="a6" x3="4.75501" y3="6.50362" z3="2.26176"/>
                  <atom elementType="O" id="a7" x3="-7.03365" y3="-3.47359" z3="-1.1692"/>
                  <atom elementType="N" id="a8" x3="0.05332" y3="-1.57153" z3="-0.58652"/>
                  <atom elementType="N" id="a9" x3="2.69565" y3="3.26606" z3="0.75774"/>
                  <atom elementType="N" id="a10" x3="-3.58258" y3="-3.99545" z3="-0.88308"/>
                  <atom elementType="N" id="a11" x3="-5.69379" y3="-3.07444" z3="-1.39607"/>
                  <atom elementType="C" id="a12" x3="-1.42317" y3="-3.08538" z3="-1.56224"/>
                  <atom elementType="C" id="a13" x3="-0.58707" y3="-1.83348" z3="-1.88239"/>
                  <atom elementType="C" id="a14" x3="-2.89959" y3="-2.79143" z3="-1.33215"/>
                  <atom elementType="C" id="a15" x3="0.71557" y3="-0.38009" z3="-0.24213"/>
                  <atom elementType="C" id="a16" x3="-0.07291" y3="-2.65071" z3="0.26681"/>
                  <atom elementType="C" id="a17" x3="2.03213" y3="2.07137" z3="0.42088"/>
                  <atom elementType="C" id="a18" x3="4.03977" y3="3.56925" z3="0.22257"/>
                  <atom elementType="C" id="a19" x3="1.38912" y3="0.37285" z3="-1.21048"/>
                  <atom elementType="C" id="a20" x3="0.71184" y3="0.10784" z3="1.0748"/>
                  <atom elementType="C" id="a21" x3="1.99776" y3="1.58133" z3="-0.88838"/>
                  <atom elementType="C" id="a22" x3="1.37365" y3="1.28281" z3="1.37831"/>
                  <atom elementType="C" id="a23" x3="4.87572" y3="4.3113" z3="1.26348"/>
                  <atom elementType="C" id="a24" x3="2.07737" y3="4.23567" z3="1.49529"/>
                  <atom elementType="C" id="a25" x3="4.13892" y3="5.51947" z3="1.84371"/>
                  <atom elementType="C" id="a26" x3="2.70228" y3="5.36363" z3="1.94406"/>
                  <atom elementType="C" id="a27" x3="-4.95653" y3="-4.00835" z3="-0.81402"/>
                  <atom elementType="C" id="a28" x3="-5.76319" y3="-5.01544" z3="-0.18674"/>
                  <atom elementType="C" id="a29" x3="-7.02911" y3="-4.61286" z3="-0.4520"/>
                  <atom elementType="H" id="a30" x3="-1.30316" y3="-3.86711" z3="-2.31346"/>
                  <atom elementType="H" id="a31" x3="0.1537" y3="-2.02712" z3="-2.65915"/>
                  <atom elementType="H" id="a32" x3="-1.20827" y3="-0.9877" z3="-2.18717"/>
                  <atom elementType="H" id="a33" x3="-3.34143" y3="-2.46894" z3="-2.27952"/>
                  <atom elementType="H" id="a34" x3="-3.00649" y3="-1.95738" z3="-0.62084"/>
                  <atom elementType="H" id="a35" x3="3.92563" y3="4.18648" z3="-0.67709"/>
                  <atom elementType="H" id="a36" x3="4.51677" y3="2.63273" z3="-0.06714"/>
                  <atom elementType="H" id="a37" x3="0.22097" y3="-0.44268" z3="1.86433"/>
                  <atom elementType="H" id="a38" x3="-3.1239" y3="-4.46397" z3="-0.11159"/>
                  <atom elementType="H" id="a39" x3="5.81774" y3="4.64047" z3="0.81804"/>
                  <atom elementType="H" id="a40" x3="5.12308" y3="3.6435" z3="2.09989"/>
                  <atom elementType="H" id="a41" x3="1.02494" y3="4.06466" z3="1.6942"/>
                  <atom elementType="H" id="a42" x3="2.12647" y3="6.12023" z3="2.46384"/>
                  <atom elementType="H" id="a43" x3="-5.43405" y3="-5.8864" z3="0.35824"/>
                  <atom elementType="H" id="a44" x3="-7.9985" y3="-5.02295" z3="-0.20672"/>
               </atomArray>
               <bondArray/>
               <formula concise="C18H15F3N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.2122095999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/18C.3F.4N.4O.15H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;10;11;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4467,-.0334,-2.4949;2.5904,2.2719,-1.8775;1.3745,1.7081,2.6585;-.8433,-3.5992,-.3308;.404,-2.7952,1.3723;4.755,6.5036,2.2618;-7.0336,-3.4736,-1.1692;.0533,-1.5715,-.5865;2.6957,3.2661,.7577;-3.5826,-3.9954,-.8831;-5.6938,-3.0744,-1.3961;-1.4232,-3.0854,-1.5622;-.5871,-1.8335,-1.8824;-2.8996,-2.7914,-1.3321;.7156,-.3801,-.2421;-.0729,-2.6507,.2668;2.0321,2.0714,.4209;4.0398,3.5692,.2226;1.3891,.3729,-1.2105;.7118,.1078,1.0748;1.9978,1.5813,-.8884;1.3737,1.2828,1.3783;4.8757,4.3113,1.2635;2.0774,4.2357,1.4953;4.1389,5.5195,1.8437;2.7023,5.3636,1.9441;-4.9565,-4.0084,-.814;-5.7632,-5.0154,-.1867;-7.0291,-4.6129,-.452;-1.3032,-3.8671,-2.3135;.1537,-2.0271,-2.6591;-1.2083,-.9877,-2.1872;-3.3414,-2.4689,-2.2795;-3.0065,-1.9574,-.6208;3.9256,4.1865,-.6771;4.5168,2.6327,-.0671;.221,-.4427,1.8643;-3.1239,-4.464,-.1116;5.8177,4.6405,.818;5.1231,3.6435,2.0999;1.0249,4.0647,1.6942;2.1265,6.1202,2.4638;-5.4341,-5.8864,.3582;-7.9985,-5.0229,-.2067;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">510</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">510</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">917</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">510</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2654.1065620108</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="1.446741" y3="-0.033433" z3="-2.494871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="2.590424" y3="2.271928" z3="-1.877511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="1.374469" y3="1.708104" z3="2.658469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-0.843322" y3="-3.599177" z3="-0.33077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.403985" y3="-2.795185" z3="1.372279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="4.75501" y3="6.503624" z3="2.261764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-7.033646" y3="-3.473594" z3="-1.169196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.053323" y3="-1.571525" z3="-0.586521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="2.695651" y3="3.266061" z3="0.75774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-3.582579" y3="-3.995451" z3="-0.883076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.693794" y3="-3.074441" z3="-1.396073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.423171" y3="-3.085383" z3="-1.562242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-0.58707" y3="-1.833484" z3="-1.882387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.899589" y3="-2.791431" z3="-1.332146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.715571" y3="-0.380085" z3="-0.242125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-0.072914" y3="-2.650706" z3="0.26681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.032127" y3="2.071366" z3="0.420883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="4.03977" y3="3.569248" z3="0.222574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.389115" y3="0.372847" z3="-1.210479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.711839" y3="0.107838" z3="1.074801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="1.997758" y3="1.581326" z3="-0.888384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.373646" y3="1.282805" z3="1.378312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.875715" y3="4.311303" z3="1.263481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="2.077372" y3="4.235671" z3="1.495285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="4.138917" y3="5.519474" z3="1.843712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="2.702281" y3="5.363632" z3="1.944058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-4.956532" y3="-4.008355" z3="-0.814017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-5.763191" y3="-5.01544" z3="-0.186738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="-7.029109" y3="-4.612864" z3="-0.451996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.303157" y3="-3.867106" z3="-2.313457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="0.153704" y3="-2.027118" z3="-2.659146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.208269" y3="-0.987703" z3="-2.187172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-3.341433" y3="-2.468938" z3="-2.279522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-3.006488" y3="-1.957383" z3="-0.620837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="3.925627" y3="4.186478" z3="-0.67709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="4.51677" y3="2.632728" z3="-0.067139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="0.220972" y3="-0.442677" z3="1.864334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.123904" y3="-4.463968" z3="-0.111588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.817736" y3="4.640473" z3="0.818043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="5.123083" y3="3.643504" z3="2.099886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="1.024945" y3="4.064663" z3="1.694202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="2.126472" y3="6.120233" z3="2.463838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-5.434051" y3="-5.886402" z3="0.358241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-7.998497" y3="-5.022946" z3="-0.206721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H15F3N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.2122095999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.3F.4N.4O.15H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;10;11;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4467,-.0334,-2.4949;2.5904,2.2719,-1.8775;1.3745,1.7081,2.6585;-.8433,-3.5992,-.3308;.404,-2.7952,1.3723;4.755,6.5036,2.2618;-7.0336,-3.4736,-1.1692;.0533,-1.5715,-.5865;2.6957,3.2661,.7577;-3.5826,-3.9955,-.8831;-5.6938,-3.0744,-1.3961;-1.4232,-3.0854,-1.5622;-.5871,-1.8335,-1.8824;-2.8996,-2.7914,-1.3321;.7156,-.3801,-.2421;-.0729,-2.6507,.2668;2.0321,2.0714,.4209;4.0398,3.5692,.2226;1.3891,.3728,-1.2105;.7118,.1078,1.0748;1.9978,1.5813,-.8884;1.3736,1.2828,1.3783;4.8757,4.3113,1.2635;2.0774,4.2357,1.4953;4.1389,5.5195,1.8437;2.7023,5.3636,1.9441;-4.9565,-4.0084,-.814;-5.7632,-5.0154,-.1867;-7.0291,-4.6129,-.452;-1.3032,-3.8671,-2.3135;.1537,-2.0271,-2.6591;-1.2083,-.9877,-2.1872;-3.3414,-2.4689,-2.2795;-3.0065,-1.9574,-.6208;3.9256,4.1865,-.6771;4.5168,2.6327,-.0671;.221,-.4427,1.8643;-3.1239,-4.464,-.1116;5.8177,4.6405,.818;5.1231,3.6435,2.0999;1.0249,4.0647,1.6942;2.1265,6.1202,2.4638;-5.4341,-5.8864,.3582;-7.9985,-5.0229,-.2067;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.646476 0.000000 5.440137 4.729858 0.000000 4.758388 6.975163 6.482390 0.000000 4.865127 6.404474 4.782859 2.258883 0.000000 8.735178 6.302879 5.880684 11.837616 10.304875 0.000000 9.247112 11.231004 10.592328 6.248107 7.889087 15.820518 0.000000 2.819422 4.782851 4.799099 2.231760 2.336066 9.768655 7.360877 0.000000 4.798533 2.818496 2.790255 7.800043 6.509078 4.121269 11.991466 5.673727 0.000000 6.602237 8.852960 8.345382 2.822340 4.734972 13.770838 3.502008 4.379857 9.738481 0.000000 7.838516 9.871358 9.448407 4.993726 6.702586 14.638873 1.416333 5.995289 10.734229 2.359800 0.000000 4.291922 6.701427 6.972712 1.454899 3.469024 12.030877 5.637608 2.328912 7.917566 2.439781 4.273869 0.000000 2.784189 5.191426 6.083572 2.364498 3.535521 10.734020 6.690063 1.469011 6.614521 3.826983 5.277794 1.539094 0.000000 5.277222 7.488342 7.378238 2.425581 4.269371 12.566110 4.193128 3.280826 8.506912 1.455267 2.809228 1.522880 2.562844 0.000000 2.393667 3.636308 3.634298 3.577787 2.921659 8.364925 8.395214 1.405955 4.267883 5.652945 7.047773 3.692636 2.549451 4.480192 0.000000 4.097115 5.993647 5.178241 1.360231 1.212588 10.539945 7.154792 1.381572 6.550885 3.930436 5.876991 2.314642 2.356110 3.250624 2.456917 0.000000 3.643416 2.373718 2.360353 6.402206 5.219130 5.517957 10.745379 4.266284 1.407492 8.368483 9.458885 6.516435 5.235752 7.144349 2.860509 5.172321 0.000000 5.204577 2.862516 4.062176 8.691208 7.419350 3.644232 13.196939 6.555451 1.478168 10.795709 11.895415 8.792804 7.418088 9.540969 5.182999 7.456806 2.512689 0.000000 1.348350 2.344053 4.092907 4.640543 4.204467 7.808466 9.259574 2.440132 3.735185 6.626233 7.879457 4.471246 3.037213 5.331082 1.399385 3.669030 2.441265 4.392789 0.000000 3.647272 4.114427 2.346899 4.258652 2.934418 7.659125 8.823532 2.452324 3.743048 6.253982 7.567315 4.659284 3.768402 5.219345 1.404413 2.979640 2.454834 4.876759 2.398215 0.000000 2.343473 1.344082 3.603433 5.934668 5.177312 6.461802 10.353614 3.716506 2.456646 7.889273 9.005214 5.825377 4.396624 6.580421 2.430800 4.851005 1.398392 3.058737 1.390904 2.771074 0.000000 4.091378 3.613765 1.348956 5.627580 4.191692 6.282600 9.989779 3.708237 2.462948 7.585383 8.753943 5.962391 4.918112 6.496654 2.413313 4.335952 1.404313 3.697536 2.744103 1.382264 2.369924 0.000000 6.690277 4.387190 4.580541 9.890638 8.397046 2.411931 14.434522 7.828514 2.470017 12.047930 13.165750 10.117887 8.803233 10.846265 6.448470 8.599526 3.716622 1.527396 5.812770 5.919677 4.512863 4.631358 0.000000 5.877439 3.936402 2.869785 8.558608 7.228298 3.591775 12.228772 6.492628 1.366157 10.268545 11.053900 8.671799 7.439258 9.063370 5.116473 7.318133 2.416734 2.432061 4.766158 4.368122 3.568440 3.037817 2.808946 0.000000 7.543599 5.176088 4.778341 10.616067 9.127186 1.234054 14.655342 8.537001 2.887944 12.553512 13.454880 10.797264 9.501829 11.344505 7.132658 9.326199 4.283977 2.537972 6.586142 6.451503 5.249564 5.080619 1.529450 2.453471 0.000000 7.099914 4.916862 3.954283 9.903438 8.495610 2.369434 13.512113 7.843291 2.409813 11.622589 12.363318 10.034906 8.789766 10.422069 6.458846 8.645489 3.688927 2.823508 6.048425 5.686901 4.777543 4.328798 2.508864 1.365359 1.448544 0.000000 7.721864 9.875703 9.209649 4.161664 5.914965 14.638175 2.174057 5.575710 10.674430 1.375748 1.324590 3.727782 4.996366 2.445481 6.757526 5.182772 9.345017 11.807965 7.721357 7.255419 8.922568 8.536617 13.046294 11.080282 13.437643 12.413643 0.000000 9.062615 11.213712 10.210163 5.121685 6.737516 15.789761 2.226335 6.771426 11.875492 2.506059 2.287965 4.944988 6.308114 3.802419 7.966426 6.178748 10.552678 13.036965 9.013166 8.352573 10.209895 9.646332 14.222433 12.242822 14.599962 13.562066 1.434712 0.000000 9.848074 11.915027 10.965845 6.269467 7.866564 16.425780 1.346229 7.709000 12.574255 3.527832 2.245238 5.915436 7.160366 4.598393 8.828394 7.263291 11.293664 13.781222 9.813211 9.194477 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11.406660 15.969816 13.789197 16.206903 15.066967 3.263703 2.235408 1.080759 7.113500 9.024841 8.143253 5.701553 5.872761 15.073801 14.671767 9.634719 4.907460 16.891421 15.893510 12.946839 15.291086 2.764258 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C18H15F3N4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-0.594897" y3="2.546734" z3="-1.154512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-3.099793" y3="1.815555" z3="-1.595771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-2.632566" y3="-1.773173" z3="1.4496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.111393" y3="1.230625" z3="1.523831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="1.390005" y3="0.455412" z3="2.764162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-8.256848" y3="-1.550321" z3="-0.253408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="7.499164" y3="-1.89872" z3="-1.637421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.121128" y3="1.071035" z3="0.526771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-4.313126" y3="-0.35377" z3="-0.266948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="5.397406" y3="0.162752" z3="0.259158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="6.323473" y3="-1.122898" z3="-1.489601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="3.371075" y3="1.514549" z3="0.120733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.97229" y3="1.693934" z3="-0.495733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="4.160993" y3="0.360677" z3="-0.482402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-0.227568" y3="0.717752" z3="0.345333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="1.812308" y3="0.87096" z3="1.706169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.962566" y3="-0.005024" z3="-0.078802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-5.372579" y3="0.676947" z3="-0.27971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.055772" y3="1.458531" z3="-0.505315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-0.788345" y3="-0.395768" z3="0.991848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.374968" y3="1.081671" z3="-0.734029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.118323" y3="-0.714245" z3="0.790884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.650059" y3="0.139747" z3="0.362472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.679046" y3="-1.6375" z3="-0.55768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-7.071659" y3="-1.207602" z3="-0.225848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.975409" y3="-2.057365" z3="-0.643481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="6.355986" y3="-0.689476" z3="-0.23835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="7.51189" y3="-1.1665" z3="0.465021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="8.163768" y3="-1.902675" z3="-0.466686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="3.95766" y3="2.433733" z3="0.091824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.720922" y3="2.746209" z3="-0.634028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.872339" y3="1.1763" z3="-1.452913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.408282" y3="0.612603" z3="-1.51784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.53575" y3="-0.545689" z3="-0.50682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.567198" y3="0.963846" z3="-1.320483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-5.007241" y3="1.556031" z3="0.251584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-0.197837" y3="-0.99237" z3="1.672103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="5.269674" y3="0.103629" z3="1.261792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-7.461493" y3="0.860684" z3="0.235992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-6.502781" y3="-0.003634" z3="1.441578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-3.857962" y3="-2.321819" z3="-0.741915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-6.186096" y3="-3.075903" z3="-0.947397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="7.792651" y3="-0.975171" z3="1.488972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="9.084666" y3="-2.467964" z3="-0.445811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H15F3N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.2122095999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.3F.4N.4O.15H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;10;11;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5949,2.5467,-1.1545;-3.0998,1.8156,-1.5958;-2.6326,-1.7732,1.4496;3.1114,1.2306,1.5238;1.39,.4554,2.7642;-8.2568,-1.5503,-.2534;7.4992,-1.8987,-1.6374;1.1211,1.071,.5268;-4.3131,-.3538,-.2669;5.3974,.1628,.2592;6.3235,-1.1229,-1.4896;3.3711,1.5145,.1207;1.9723,1.6939,-.4957;4.161,.3607,-.4824;-.2276,.7178,.3453;1.8123,.871,1.7062;-2.9626,-.005,-.0788;-5.3726,.6769,-.2797;-1.0558,1.4585,-.5053;-.7883,-.3958,.9918;-2.375,1.0817,-.734;-2.1183,-.7142,.7909;-6.6501,.1397,.3625;-4.679,-1.6375,-.5577;-7.0717,-1.2076,-.2258;-5.9754,-2.0574,-.6435;6.356,-.6895,-.2384;7.5119,-1.1665,.465;8.1638,-1.9027,-.4667;3.9577,2.4337,.0918;1.7209,2.7462,-.634;1.8723,1.1763,-1.4529;4.4083,.6126,-1.5178;3.5358,-.5457,-.5068;-5.5672,.9638,-1.3205;-5.0072,1.556,.2516;-.1978,-.9924,1.6721;5.2697,.1036,1.2618;-7.4615,.8607,.236;-6.5028,-.0036,1.4416;-3.858,-2.3218,-.7419;-6.1861,-3.0759,-.9474;7.7927,-.9752,1.489;9.0847,-2.468,-.4458;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4190379 0.0534983 0.0519254</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1514.30780558</scalar>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">101 102 103 104 105 106 107 108 109 110</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.268195 -0.260355 -0.236436 -0.229138 -0.215228 -0.052109 -0.027393 -0.024450 -0.007867 0.025121</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.426070 1.762203 1.875890 2.312388 1.688373 1.708562 1.782978 1.884401 1.900745 2.393492</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.501266099843D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1823.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-11T18:13:42.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">101 102 103 104 105 106 107 108 109 110</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.26819 -0.26036 -0.23644 -0.22914 -0.21523 -0.05211 -0.02739 -0.02445 -0.00787 0.02512</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">F F F O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.281110 -0.275290 -0.283491 -0.493662 -0.489880 -0.497198 -0.340670 -0.601133 -0.502757 -0.601986 -0.278608 0.094055 -0.046854 -0.013577 0.273037 0.788654 0.140741 -0.059065 0.260856 -0.155698 0.293838 0.344912 -0.274877 0.140057 0.416333 -0.175767 0.515409 -0.210017 0.215749 0.136545 0.147446 0.138573 0.148472 0.114057 0.133902 0.122796 0.150282 0.276620 0.132731 0.136056 0.124027 0.099501 0.105617 0.131374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.0428 2.6717 -0.3314</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6154</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-198.8513 -158.8594 -175.6020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.8023 9.8008 -3.9160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.0804 18.9115 2.1689 -16.8023 9.8008 -3.9160</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">738.3489 17.0504 -21.0219 30.3066 118.0338 142.3364 -39.5841 5.9855 1.5460 -36.5620</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25187.0021 -1733.5311 -1229.8679 -2089.6151 587.8606 -7.5088 -19.6283 32.8762 -78.6628 -3960.8206 -4019.5653 -503.4615 -183.4083 25.1323 34.4377</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="405">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="105">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-ART</scalar>
                           <formula concise="C 18.0 H 15.0 F 3.0 N 4.0 O 4.0" formalCharge="0">
                              <atomArray count="18.0 15.0 3.0 4.0 4.0" elementType="C H F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">GMALLOCI</scalar>
                           <scalar dataType="xsd:date">2021-10-11T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevA.03</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1514.3078056</scalar>
                           <scalar dataType="xsd:string">RMSD=6.165e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.096199,-2.0212632,-1.2193807</scalar>
                           <scalar dataType="xsd:string">Quadrupole=2.2948693,-7.3986887,5.1038194,-7.7103616,-16.3579072,-8.398106</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C18H15F3N4O4)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="F" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.446741</scalar>
                           <scalar dataType="xsd:string">-0.033433</scalar>
                           <scalar dataType="xsd:string">-2.494871</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.590424</scalar>
                           <scalar dataType="xsd:string">2.271928</scalar>
                           <scalar dataType="xsd:string">-1.877511</scalar>
                        </list>
                        <list type="molecule">
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