<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
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                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="68">F F F F F F O O O N N N C C C C C C C 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 H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="68">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
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                        y3="-2.507138"
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                        y3="-2.698026"
                        z3="1.787082"/>
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                        z3="-1.842991"/>
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                        y3="0.785755"
                        z3="-1.045423"/>
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                        y3="-0.047893"
                        z3="1.478191"/>
                  <atom elementType="O"
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                        x3="3.817914"
                        y3="1.541515"
                        z3="-1.313282"/>
                  <atom elementType="O"
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                        x3="2.421122"
                        y3="0.111537"
                        z3="1.970877"/>
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                        x3="2.204504"
                        y3="0.330183"
                        z3="-0.271789"/>
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                        z3="0.151528"/>
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                        id="a12"
                        x3="6.481898"
                        y3="-0.700346"
                        z3="1.363873"/>
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                        y3="-0.798689"
                        z3="0.506239"/>
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                        x3="-1.92194"
                        y3="-0.411868"
                        z3="0.257504"/>
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                        x3="-1.415883"
                        y3="0.885582"
                        z3="0.486282"/>
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                        x3="-2.186913"
                        y3="2.111287"
                        z3="0.942668"/>
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                        y3="3.417441"
                        z3="0.208009"/>
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                        x3="-0.042188"
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                        z3="0.315423"/>
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                        z3="-0.135304"/>
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                        z3="-2.525833"/>
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                        z3="0.754577"/>
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                        z3="-3.806446"/>
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                        z3="3.071426"/>
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                        z3="-0.522715"/>
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                        z3="0.869796"/>
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                        x3="-1.975757"
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                        z3="2.007697"/>
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                        x3="-0.779227"
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                        z3="0.327288"/>
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                        x3="0.386276"
                        y3="2.045488"
                        z3="0.542871"/>
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                        x3="-1.403818"
                        y3="-2.382193"
                        z3="-0.486616"/>
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                        y3="-1.946981"
                        z3="-0.8150"/>
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                        z3="-1.789203"/>
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                        z3="-1.462746"/>
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               <bondArray>
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                  <bond atomRefs2="a14 a20" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
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                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
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                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
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               <formula concise="C25H31F6N3O3">
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               </formula>
               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C25H31F6N3O3/c1-13(2)11-17-12-18(9-10-19(17)23(37-8,24(26,27)28)25(29,30)31)34(21(35)14(3)4)22(36)20-15(5)32-33(7)16(20)6/h9-10,12-14H,11H2,1-8H3">
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                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <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">2154</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">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">280</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1581</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4627.1020363657 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-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-07 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-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.064e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.662 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.631 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.314 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.76612558"
                                 y3="-2.50713802"
                                 z3="1.44257922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.66054146"
                                 y3="-2.69802629"
                                 z3="1.78708247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.48857103"
                                 y3="-3.14857393"
                                 z3="-0.14577716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.46876011"
                                 y3="-0.93064973"
                                 z3="-0.68036229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.66520533"
                                 y3="-1.1166749"
                                 z3="-1.84299071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.2406284"
                                 y3="0.78575533"
                                 z3="-1.04542254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.03398439"
                                 y3="-0.04789281"
                                 z3="1.47819121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.81791422"
                                 y3="1.54151512"
                                 z3="-1.31328239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.42112238"
                                 y3="0.11153694"
                                 z3="1.97087662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.20450427"
                                 y3="0.33018346"
                                 z3="-0.27178926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.25125355"
                                 y3="-1.22518639"
                                 z3="0.15152778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="6.48189833"
                                 y3="-0.70034579"
                                 z3="1.36387342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.39098662"
                                 y3="-0.79868943"
                                 z3="0.50623891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.92194031"
                                 y3="-0.41186815"
                                 z3="0.25750416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.41588335"
                                 y3="0.8855819"
                                 z3="0.48628188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.18691296"
                                 y3="2.11128664"
                                 z3="0.94266751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.84419046"
                                 y3="3.41744137"
                                 z3="0.20800876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.04218768"
                                 y3="1.07868027"
                                 z3="0.31542253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.8024161"
                                 y3="0.0868987"
                                 z3="-0.13530359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.05477114"
                                 y3="-1.3935869"
                                 z3="-0.23410015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.57079783"
                                 y3="-2.3125182"
                                 z3="0.89230203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.20561923"
                                 y3="-0.51698534"
                                 z3="-0.7842431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.29065008"
                                 y3="-1.16140686"
                                 z3="-0.43306408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.14892409"
                                 y3="3.34589657"
                                 z3="-1.28313124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.60749046"
                                 y3="4.56636723"
                                 z3="0.85730227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.70018536"
                                 y3="1.07574879"
                                 z3="-1.33615124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.78445582"
                                 y3="1.29931165"
                                 z3="-2.52583281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.96867119"
                                 y3="0.05103207"
                                 z3="0.88993857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.35382729"
                                 y3="-0.35465622"
                                 z3="0.75457685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.53183787"
                                 y3="-0.06200421"
                                 z3="2.81077176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.99305966"
                                 y3="-1.05178069"
                                 z3="-0.26668753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.34342244"
                                 y3="-0.17908696"
                                 z3="1.75614074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.50112516"
                                 y3="0.87733127"
                                 z3="-3.80644568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.38643686"
                                 y3="2.77413313"
                                 z3="-2.57960204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.51795339"
                                 y3="-1.59597406"
                                 z3="-1.56275242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.2340049"
                                 y3="0.50685803"
                                 z3="3.07142551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="7.29993835"
                                 y3="-1.95183872"
                                 z3="-0.52271499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.25926337"
                                 y3="1.97075914"
                                 z3="0.86979628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.97575732"
                                 y3="2.25663696"
                                 z3="2.00769682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.77922716"
                                 y3="3.63695541"
                                 z3="0.32728833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.3862764"
                                 y3="2.04548848"
                                 z3="0.54287079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.40381797"
                                 y3="-2.38219331"
                                 z3="-0.48661643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.92930482"
                                 y3="-1.94698056"
                                 z3="-0.81500041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.81694193"
                                 y3="4.25434084"
                                 z3="-1.78920254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.65278321"
                                 y3="2.50451862"
                                 z3="-1.76975969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.22146835"
                                 y3="3.24993821"
                                 z3="-1.46274563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.36718189"
                                 y3="4.65983804"
                                 z3="1.91834006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.68766401"
                                 y3="4.4229612"
                                 z3="0.77457974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.36526093"
                                 y3="5.51826632"
                                 z3="0.38114538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.87969649"
                                 y3="0.69924923"
                                 z3="-2.4340094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.93795689"
                                 y3="-0.89601048"
                                 z3="3.38639684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.87018183"
                                 y3="0.86171564"
                                 z3="3.27514384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.442341"
                                 y3="-0.09395577"
                                 z3="2.85833648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.40451324"
                                 y3="1.46301519"
                                 z3="-3.97760615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.83961391"
                                 y3="1.02897654"
                                 z3="-4.66004052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.77556415"
                                 y3="-0.17826186"
                                 z3="-3.78988175">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.26006466"
                                 y3="3.41280655"
                                 z3="-2.71725269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.87472236"
                                 y3="3.09660107"
                                 z3="-1.67178152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.71227798"
                                 y3="2.94631708"
                                 z3="-3.41897219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.87797839"
                                 y3="-0.99849416"
                                 z3="-2.40245864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="3.43220966"
                                 y3="-1.61975436"
                                 z3="-1.60606683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="4.8695807"
                                 y3="-2.61760203"
                                 z3="-1.7134192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="4.77828531"
                                 y3="1.49268145"
                                 z3="2.97585572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="4.62514668"
                                 y3="-0.06350945"
                                 z3="3.77347437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="6.2223736"
                                 y3="0.63287357"
                                 z3="3.51117749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="7.15546545"
                                 y3="-3.02854575"
                                 z3="-0.43136351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="7.33436832"
                                 y3="-1.68623148"
                                 z3="-1.57719434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="8.24807516"
                                 y3="-1.68448096"
                                 z3="-0.0658371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a62" order="S"/>
                           <bond atomRefs2="a35 a61" order="S"/>
                           <bond atomRefs2="a35 a60" order="S"/>
                           <bond atomRefs2="a36 a65" order="S"/>
                           <bond atomRefs2="a36 a63" order="S"/>
                           <bond atomRefs2="a36 a64" order="S"/>
                           <bond atomRefs2="a37 a66" order="S"/>
                           <bond atomRefs2="a37 a67" order="S"/>
                           <bond atomRefs2="a37 a68" order="S"/>
                        </bondArray>
                        <formula concise="C25H31F6N3O3">
                           <atomArray count="25 31 6 3 3" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.2762191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C25H31F6N3O3/c1-13(2)11-17-12-18(9-10-19(17)23(37-8,24(26,27)28)25(29,30)31)34(21(35)14(3)4)22(36)20-15(5)32-33(7)16(20)6/h9-10,12-14H,11H2,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,33,34,36,35,37,30,23,20,16,18,17,27,32,31,15,19,14,29,26,28,13,21,22,1,2,3,4,5,6,12,11,10,8,9,7/E:(1,2)(3,4)(24,25)(26,27,28,29,30,31)/CRV:9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,32.2,35.1,36.1/rA:68nFFFFFFOO1O1NNN2CC3C3CCC3C3C3CCC3CCC3CC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s7;s13;s14;s15;s16;s15;s10s18;s14;s1s2s3s13;s4s5s6s13;s19s20;s17;s17;s8s10;s26;s9s10;s28;s7;s11s29;s12s29;s27;s27;s31;s32;s11;s16;s16;s17;s18;s20;s23;s24;s24;s24;s25;s25;s25;s27;s30;s30;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-4.7661,-2.5071,1.4426;-2.6605,-2.698,1.7871;-3.4886,-3.1486,-.1458;-5.4688,-.9306,-.6804;-3.6652,-1.1167,-1.843;-4.2406,.7858,-1.0454;-4.034,-.0479,1.4782;3.8179,1.5415,-1.3133;2.4211,.1115,1.9709;2.2045,.3302,-.2718;6.2513,-1.2252,.1515;6.4819,-.7003,1.3639;-3.391,-.7987,.5062;-1.9219,-.4119,.2575;-1.4159,.8856,.4863;-2.1869,2.1113,.9427;-1.8442,3.4174,.208;-.0422,1.0787,.3154;.8024,.0869,-.1353;-1.0548,-1.3936,-.2341;-3.5708,-2.3125,.8923;-4.2056,-.517,-.7842;.2907,-1.1614,-.4331;-2.1489,3.3459,-1.2831;-2.6075,4.5664,.8573;2.7002,1.0757,-1.3362;1.7845,1.2993,-2.5258;2.9687,.051,.8899;4.3538,-.3547,.7546;-3.5318,-.062,2.8108;4.9931,-1.0518,-.2667;5.3434,-.1791,1.7561;2.5011,.8773,-3.8064;1.3864,2.7741,-2.5796;4.518,-1.596,-1.5628;5.234,.5069,3.0714;7.2999,-1.9518,-.5227;-3.2593,1.9708,.8698;-1.9758,2.2566,2.0077;-.7792,3.637,.3273;.3863,2.0455,.5429;-1.4038,-2.3822,-.4866;.9293,-1.947,-.815;-1.8169,4.2543,-1.7892;-1.6528,2.5045,-1.7698;-3.2215,3.2499,-1.4627;-2.3672,4.6598,1.9183;-3.6877,4.423,.7746;-2.3653,5.5183,.3811;.8797,.6992,-2.434;-3.938,-.896,3.3864;-3.8702,.8617,3.2751;-2.4423,-.094,2.8583;3.4045,1.463,-3.9776;1.8396,1.029,-4.66;2.7756,-.1783,-3.7899;2.2601,3.4128,-2.7173;.8747,3.0966,-1.6718;.7123,2.9463,-3.419;4.878,-.9985,-2.4025;3.4322,-1.6198,-1.6061;4.8696,-2.6176,-1.7134;4.7783,1.4927,2.9759;4.6251,-.0635,3.7735;6.2224,.6329,3.5112;7.1555,-3.0285,-.4314;7.3344,-1.6862,-1.5772;8.2481,-1.6845,-.0658;</scalar>
                        </formula>
                     </molecule>
                     <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="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.766126"
                        y3="-2.507138"
                        z3="1.442579"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.660541"
                        y3="-2.698026"
                        z3="1.787082"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.488571"
                        y3="-3.148574"
                        z3="-0.145777"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.46876"
                        y3="-0.93065"
                        z3="-0.680362"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.665205"
                        y3="-1.116675"
                        z3="-1.842991"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-4.240628"
                        y3="0.785755"
                        z3="-1.045423"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.033984"
                        y3="-0.047893"
                        z3="1.478191"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.817914"
                        y3="1.541515"
                        z3="-1.313282"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.421122"
                        y3="0.111537"
                        z3="1.970877"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.204504"
                        y3="0.330183"
                        z3="-0.271789"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.251254"
                        y3="-1.225186"
                        z3="0.151528"/>
                  <atom elementType="N"
                        id="a12"
                        x3="6.481898"
                        y3="-0.700346"
                        z3="1.363873"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.390987"
                        y3="-0.798689"
                        z3="0.506239"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92194"
                        y3="-0.411868"
                        z3="0.257504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.415883"
                        y3="0.885582"
                        z3="0.486282"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.186913"
                        y3="2.111287"
                        z3="0.942668"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.84419"
                        y3="3.417441"
                        z3="0.208009"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.042188"
                        y3="1.07868"
                        z3="0.315423"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.802416"
                        y3="0.086899"
                        z3="-0.135304"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.054771"
                        y3="-1.393587"
                        z3="-0.2341"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.570798"
                        y3="-2.312518"
                        z3="0.892302"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.205619"
                        y3="-0.516985"
                        z3="-0.784243"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.29065"
                        y3="-1.161407"
                        z3="-0.433064"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.148924"
                        y3="3.345897"
                        z3="-1.283131"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.60749"
                        y3="4.566367"
                        z3="0.857302"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.700185"
                        y3="1.075749"
                        z3="-1.336151"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.784456"
                        y3="1.299312"
                        z3="-2.525833"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.968671"
                        y3="0.051032"
                        z3="0.889939"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.353827"
                        y3="-0.354656"
                        z3="0.754577"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.531838"
                        y3="-0.062004"
                        z3="2.810772"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.99306"
                        y3="-1.051781"
                        z3="-0.266688"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.343422"
                        y3="-0.179087"
                        z3="1.756141"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.501125"
                        y3="0.877331"
                        z3="-3.806446"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.386437"
                        y3="2.774133"
                        z3="-2.579602"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.517953"
                        y3="-1.595974"
                        z3="-1.562752"/>
                  <atom elementType="C"
                        id="a36"
                        x3="5.234005"
                        y3="0.506858"
                        z3="3.071426"/>
                  <atom elementType="C"
                        id="a37"
                        x3="7.299938"
                        y3="-1.951839"
                        z3="-0.522715"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.259263"
                        y3="1.970759"
                        z3="0.869796"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.975757"
                        y3="2.256637"
                        z3="2.007697"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.779227"
                        y3="3.636955"
                        z3="0.327288"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.386276"
                        y3="2.045488"
                        z3="0.542871"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.403818"
                        y3="-2.382193"
                        z3="-0.486616"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.929305"
                        y3="-1.946981"
                        z3="-0.8150"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.816942"
                        y3="4.254341"
                        z3="-1.789203"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.652783"
                        y3="2.504519"
                        z3="-1.76976"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.221468"
                        y3="3.249938"
                        z3="-1.462746"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.367182"
                        y3="4.659838"
                        z3="1.91834"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.687664"
                        y3="4.422961"
                        z3="0.77458"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.365261"
                        y3="5.518266"
                        z3="0.381145"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.879696"
                        y3="0.699249"
                        z3="-2.434009"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.937957"
                        y3="-0.89601"
                        z3="3.386397"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.870182"
                        y3="0.861716"
                        z3="3.275144"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.442341"
                        y3="-0.093956"
                        z3="2.858336"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.404513"
                        y3="1.463015"
                        z3="-3.977606"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.839614"
                        y3="1.028977"
                        z3="-4.660041"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.775564"
                        y3="-0.178262"
                        z3="-3.789882"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.260065"
                        y3="3.412807"
                        z3="-2.717253"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.874722"
                        y3="3.096601"
                        z3="-1.671782"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.712278"
                        y3="2.946317"
                        z3="-3.418972"/>
                  <atom elementType="H"
                        id="a60"
                        x3="4.877978"
                        y3="-0.998494"
                        z3="-2.402459"/>
                  <atom elementType="H"
                        id="a61"
                        x3="3.43221"
                        y3="-1.619754"
                        z3="-1.606067"/>
                  <atom elementType="H"
                        id="a62"
                        x3="4.869581"
                        y3="-2.617602"
                        z3="-1.713419"/>
                  <atom elementType="H"
                        id="a63"
                        x3="4.778285"
                        y3="1.492681"
                        z3="2.975856"/>
                  <atom elementType="H"
                        id="a64"
                        x3="4.625147"
                        y3="-0.063509"
                        z3="3.773474"/>
                  <atom elementType="H"
                        id="a65"
                        x3="6.222374"
                        y3="0.632874"
                        z3="3.511177"/>
                  <atom elementType="H"
                        id="a66"
                        x3="7.155465"
                        y3="-3.028546"
                        z3="-0.431364"/>
                  <atom elementType="H"
                        id="a67"
                        x3="7.334368"
                        y3="-1.686231"
                        z3="-1.577194"/>
                  <atom elementType="H"
                        id="a68"
                        x3="8.248075"
                        y3="-1.684481"
                        z3="-0.065837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
               </bondArray>
               <formula concise="C25H31F6N3O3">
                  <atomArray count="25 31 6 3 3" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.2762191999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C25H31F6N3O3/c1-13(2)11-17-12-18(9-10-19(17)23(37-8,24(26,27)28)25(29,30)31)34(21(35)14(3)4)22(36)20-15(5)32-33(7)16(20)6/h9-10,12-14H,11H2,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,33,34,36,35,37,30,23,20,16,18,17,27,32,31,15,19,14,29,26,28,13,21,22,1,2,3,4,5,6,12,11,10,8,9,7/E:(1,2)(3,4)(24,25)(26,27,28,29,30,31)/CRV:9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,32.2,35.1,36.1/rA:68nFFFFFFOO1O1NNN2CC3C3CCC3C3C3CCC3CCC3CC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s7;s13;s14;s15;s16;s15;s10s18;s14;s1s2s3s13;s4s5s6s13;s19s20;s17;s17;s8s10;s26;s9s10;s28;s7;s11s29;s12s29;s27;s27;s31;s32;s11;s16;s16;s17;s18;s20;s23;s24;s24;s24;s25;s25;s25;s27;s30;s30;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;/rC:-4.7661,-2.5071,1.4426;-2.6605,-2.698,1.7871;-3.4886,-3.1486,-.1458;-5.4688,-.9306,-.6804;-3.6652,-1.1167,-1.843;-4.2406,.7858,-1.0454;-4.034,-.0479,1.4782;3.8179,1.5415,-1.3133;2.4211,.1115,1.9709;2.2045,.3302,-.2718;6.2513,-1.2252,.1515;6.4819,-.7003,1.3639;-3.391,-.7987,.5062;-1.9219,-.4119,.2575;-1.4159,.8856,.4863;-2.1869,2.1113,.9427;-1.8442,3.4174,.208;-.0422,1.0787,.3154;.8024,.0869,-.1353;-1.0548,-1.3936,-.2341;-3.5708,-2.3125,.8923;-4.2056,-.517,-.7842;.2907,-1.1614,-.4331;-2.1489,3.3459,-1.2831;-2.6075,4.5664,.8573;2.7002,1.0757,-1.3362;1.7845,1.2993,-2.5258;2.9687,.051,.8899;4.3538,-.3547,.7546;-3.5318,-.062,2.8108;4.9931,-1.0518,-.2667;5.3434,-.1791,1.7561;2.5011,.8773,-3.8064;1.3864,2.7741,-2.5796;4.518,-1.596,-1.5628;5.234,.5069,3.0714;7.2999,-1.9518,-.5227;-3.2593,1.9708,.8698;-1.9758,2.2566,2.0077;-.7792,3.637,.3273;.3863,2.0455,.5429;-1.4038,-2.3822,-.4866;.9293,-1.947,-.815;-1.8169,4.2543,-1.7892;-1.6528,2.5045,-1.7698;-3.2215,3.2499,-1.4627;-2.3672,4.6598,1.9183;-3.6877,4.423,.7746;-2.3653,5.5183,.3811;.8797,.6992,-2.434;-3.938,-.896,3.3864;-3.8702,.8617,3.2751;-2.4423,-.094,2.8583;3.4045,1.463,-3.9776;1.8396,1.029,-4.66;2.7756,-.1783,-3.7899;2.2601,3.4128,-2.7173;.8747,3.0966,-1.6718;.7123,2.9463,-3.419;4.878,-.9985,-2.4025;3.4322,-1.6198,-1.6061;4.8696,-2.6176,-1.7134;4.7783,1.4927,2.9759;4.6251,-.0635,3.7735;6.2224,.6329,3.5112;7.1555,-3.0285,-.4314;7.3344,-1.6862,-1.5772;8.2481,-1.6845,-.0658;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</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">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">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</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">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3868</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3443.8158</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1870.2103</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! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1960.60983777</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4627.10203637</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6587.71187414</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11899.70336943</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5311.99149529</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04098995</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3913.39608923</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1952.78625146</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00400637</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">140.000000976563</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">140.000000976563</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">280.000001953125</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-178.392402668157</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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250.9907 251.4742 251.7234 252.6997 620.8144 624.2545 625.8112 628.0574 628.6951 632.5893 635.2185 635.4481 635.8890 637.2926 639.3979 640.0868 641.2140 641.8305 643.3291 643.8503 645.9468 646.5300 647.0128 647.1210 648.4124 649.4255 649.6895 650.0074 657.1119 883.1225 901.3998 905.6451 1201.2557 1203.1308 1215.5843 1561.6394 1563.0154 1563.4831 1564.7110 1565.5877 1568.4452</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="68">F F F F F F O O O N N N C C C C C C C 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 H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="68">-0.160346 -0.165707 -0.166678 -0.163265 -0.164258 -0.160096 -0.348739 -0.442921 -0.435896 0.004052 0.134127 -0.352885 0.220561 -0.021121 0.029121 -0.252621 0.127689 -0.310317 0.069985 -0.104363 0.510578 0.477021 -0.224011 -0.344610 -0.310626 0.219676 0.117995 0.351792 -0.094888 -0.142050 0.055006 0.073013 -0.296749 -0.326603 -0.281411 -0.263761 -0.176461 0.104915 0.106373 0.035232 0.150401 0.147776 0.148489 0.107333 0.095365 0.092038 0.090981 0.086729 0.093356 0.056475 0.118655 0.127887 0.123942 0.094780 0.104086 0.097664 0.108818 0.097541 0.108342 0.127504 0.098435 0.130815 0.106258 0.099477 0.097749 0.125677 0.123296 0.113379</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="68">F F F F F F O O O N N N C C C C C C C 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 H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="68">9.1603 9.1657 9.1667 9.1633 9.1643 9.1601 8.3487 8.4429 8.4359 6.9959 6.8659 7.3529 5.7794 6.0211 5.9709 6.2526 5.8723 6.3103 5.9300 6.1044 5.4894 5.5230 6.2240 6.3446 6.3106 5.7803 5.8820 5.6482 6.0949 6.1420 5.9450 5.9270 6.2967 6.3266 6.2814 6.2638 6.1765 0.8951 0.8936 0.9648 0.8496 0.8522 0.8515 0.8927 0.9046 0.9080 0.9090 0.9133 0.9066 0.9435 0.8813 0.8721 0.8761 0.9052 0.8959 0.9023 0.8912 0.9025 0.8917 0.8725 0.9016 0.8692 0.8937 0.9005 0.9023 0.8743 0.8767 0.8866</array>
                     <array dataType="xsd:double" dictRef="o:za" size="68">9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="68">-0.1603 -0.1657 -0.1667 -0.1633 -0.1643 -0.1601 -0.3487 -0.4429 -0.4359 0.0041 0.1341 -0.3529 0.2206 -0.0211 0.0291 -0.2526 0.1277 -0.3103 0.0700 -0.1044 0.5106 0.4770 -0.2240 -0.3446 -0.3106 0.2197 0.1180 0.3518 -0.0949 -0.1420 0.0550 0.0730 -0.2967 -0.3266 -0.2814 -0.2638 -0.1765 0.1049 0.1064 0.0352 0.1504 0.1478 0.1485 0.1073 0.0954 0.0920 0.0910 0.0867 0.0934 0.0565 0.1187 0.1279 0.1239 0.0948 0.1041 0.0977 0.1088 0.0975 0.1083 0.1275 0.0984 0.1308 0.1063 0.0995 0.0977 0.1257 0.1233 0.1134</array>
                     <array dataType="xsd:double" dictRef="o:va" size="68">1.1586 1.1411 1.1437 1.1557 1.1480 1.1500 1.9672 2.0673 2.0596 2.9306 3.3377 2.9316 4.0562 3.6657 3.6072 3.8119 3.7664 4.1476 3.7127 3.9509 4.4290 4.4780 4.1038 3.9347 3.9359 4.1703 3.7623 4.0381 3.5395 3.8756 3.8862 3.9944 3.9279 3.9419 3.9513 3.9531 3.8928 1.0294 0.9977 1.0267 1.0058 1.0276 1.0056 1.0016 0.9970 1.0134 1.0037 1.0027 1.0040 1.0296 1.0001 0.9877 0.9829 1.0151 1.0035 1.0025 1.0144 0.9993 0.9977 0.9908 1.0085 0.9950 0.9956 1.0003 1.0153 0.9845 0.9859 1.0110</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="68">1.1586 1.1411 1.1437 1.1557 1.1480 1.1500 1.9672 2.0673 2.0596 2.9306 3.3377 2.9316 4.0562 3.6657 3.6072 3.8119 3.7664 4.1476 3.7127 3.9509 4.4290 4.4780 4.1038 3.9347 3.9359 4.1703 3.7623 4.0381 3.5395 3.8756 3.8862 3.9944 3.9279 3.9419 3.9513 3.9531 3.8928 1.0294 0.9977 1.0267 1.0058 1.0276 1.0056 1.0016 0.9970 1.0134 1.0037 1.0027 1.0040 1.0296 1.0001 0.9877 0.9829 1.0151 1.0035 1.0025 1.0144 0.9993 0.9977 0.9908 1.0085 0.9950 0.9956 1.0003 1.0153 0.9845 0.9859 1.0110</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="68">0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="70">1.1509 1.1145 1.1030 1.1405 1.1292 1.1322 0.9811 0.8881 1.9868 1.9476 0.7909 1.0969 1.0528 0.9977 1.4197 0.8970 0.1268 1.7455 0.9963 0.9658 0.9489 1.3051 1.3845 0.8436 1.4256 0.9433 1.0475 0.9765 0.9188 0.9221 1.0218 1.4578 0.9899 1.4508 1.4928 0.9282 0.9812 0.9983 0.9935 0.9908 0.9969 0.9936 0.9992 0.9729 0.9147 0.9158 1.0039 0.9998 1.3545 1.2687 0.9773 0.9801 0.9659 0.9199 0.9207 0.9912 0.9949 0.9936 0.9869 0.9835 0.9970 0.9935 0.9956 0.9772 0.9920 0.9793 0.9962 0.9735 0.9743 0.9801</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="70">0 20 1 20 2 20 3 21 4 21 5 21 6 12 6 29 7 25 8 27 9 18 9 25 9 27 10 11 10 30 10 36 11 30 11 31 12 13 12 20 12 21 13 14 13 19 14 15 14 17 15 16 15 37 15 38 16 23 16 24 16 39 17 18 17 40 18 22 19 22 19 41 22 42 23 43 23 44 23 45 24 46 24 47 24 48 25 26 26 32 26 33 26 49 27 28 28 30 28 31 29 50 29 51 29 52 30 34 31 35 32 53 32 54 32 55 33 56 33 57 33 58 34 59 34 60 34 61 35 62 35 63 35 64 36 65 36 66 36 67</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.044339596</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1960.654177365903</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">52.91555 -52.69608 0.21947 40.83811 -41.39729 -0.55917 -9.57311 7.98455 -1.58856</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.69835</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.31685</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
