<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C Se F F N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 2 2 2 2 2 2 3 4 4 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N" id="a1" x3="1.572221" y3="0.404577" z3="0.700324"/>
                  <atom elementType="C" id="a2" x3="2.601205" y3="-0.565204" z3="0.625211"/>
                  <atom elementType="C" id="a3" x3="3.933331" y3="-0.165222" z3="0.595184"/>
                  <atom elementType="C" id="a4" x3="4.949287" y3="-1.108764" z3="0.589835"/>
                  <atom elementType="C" id="a5" x3="4.641413" y3="-2.46008" z3="0.591698"/>
                  <atom elementType="C" id="a6" x3="3.312605" y3="-2.859697" z3="0.617081"/>
                  <atom elementType="C" id="a7" x3="2.29447" y3="-1.922321" z3="0.642786"/>
                  <atom elementType="Se" id="a8" x3="0.586425" y3="0.947466" z3="-0.727541"/>
                  <atom elementType="F" id="a9" x3="0.222417" y3="2.404644" z3="0.313564"/>
                  <atom elementType="F" id="a10" x3="0.956737" y3="-0.641449" z3="-1.471349"/>
                  <atom elementType="N" id="a11" x3="-1.100471" y3="0.313541" z3="-0.401122"/>
                  <atom elementType="C" id="a12" x3="-2.178002" y3="1.214947" z3="-0.51371"/>
                  <atom elementType="C" id="a13" x3="-3.189495" y3="1.255379" z3="0.441644"/>
                  <atom elementType="C" id="a14" x3="-4.254528" y3="2.129292" z3="0.292164"/>
                  <atom elementType="C" id="a15" x3="-4.322476" y3="2.987495" z3="-0.79344"/>
                  <atom elementType="C" id="a16" x3="-3.319229" y3="2.944144" z3="-1.749439"/>
                  <atom elementType="C" id="a17" x3="-2.266875" y3="2.053943" z3="-1.62407"/>
                  <atom elementType="C" id="a18" x3="-1.231291" y3="-0.901764" z3="0.314849"/>
                  <atom elementType="C" id="a19" x3="-1.549217" y3="-2.062016" z3="-0.380298"/>
                  <atom elementType="C" id="a20" x3="-1.687037" y3="-3.261044" z3="0.30087"/>
                  <atom elementType="C" id="a21" x3="-1.496594" y3="-3.307363" z3="1.675087"/>
                  <atom elementType="C" id="a22" x3="-1.172951" y3="-2.150722" z3="2.369485"/>
                  <atom elementType="C" id="a23" x3="-1.037653" y3="-0.948419" z3="1.692285"/>
                  <atom elementType="H" id="a24" x3="1.784325" y3="1.210756" z3="1.27352"/>
                  <atom elementType="H" id="a25" x3="4.17782" y3="0.890237" z3="0.570881"/>
                  <atom elementType="H" id="a26" x3="5.981372" y3="-0.784772" z3="0.569361"/>
                  <atom elementType="H" id="a27" x3="5.431982" y3="-3.198527" z3="0.575229"/>
                  <atom elementType="H" id="a28" x3="3.064505" y3="-3.912826" z3="0.623125"/>
                  <atom elementType="H" id="a29" x3="1.263654" y3="-2.243293" z3="0.6854"/>
                  <atom elementType="H" id="a30" x3="-3.155906" y3="0.602923" z3="1.302721"/>
                  <atom elementType="H" id="a31" x3="-5.033333" y3="2.143331" z3="1.043277"/>
                  <atom elementType="H" id="a32" x3="-5.150822" y3="3.674453" z3="-0.899787"/>
                  <atom elementType="H" id="a33" x3="-3.363513" y3="3.592339" z3="-2.614626"/>
                  <atom elementType="H" id="a34" x3="-1.526073" y3="2.001852" z3="-2.412837"/>
                  <atom elementType="H" id="a35" x3="-1.685062" y3="-2.013284" z3="-1.451693"/>
                  <atom elementType="H" id="a36" x3="-1.935487" y3="-4.162715" z3="-0.242981"/>
                  <atom elementType="H" id="a37" x3="-1.599853" y3="-4.245494" z3="2.20431"/>
                  <atom elementType="H" id="a38" x3="-1.019842" y3="-2.184593" z3="3.439853"/>
                  <atom elementType="H" id="a39" x3="-0.779104" y3="-0.043076" z3="2.223881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C18H16F2N2Se">
                  <atomArray count="18 16 2 2 1" elementType="C H F N Se"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">361.16280639999985</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C18H16F2N2Se/c19-23(20,21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,21,4,6,14,16,20,22,3,7,13,17,19,23,2,12,18,9,10,1,11,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nNC3C3C3C3C3C3SeFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s8;s8;s11;s12;s13;s14;s15;s12s16;s11;s18;s19;s20;s21;s18s22;s1;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:1.5722,.4046,.7003;2.6012,-.5652,.6252;3.9333,-.1652,.5952;4.9493,-1.1088,.5898;4.6414,-2.4601,.5917;3.3126,-2.8597,.6171;2.2945,-1.9223,.6428;.5864,.9475,-.7275;.2224,2.4046,.3136;.9567,-.6414,-1.4713;-1.1005,.3135,-.4011;-2.178,1.2149,-.5137;-3.1895,1.2554,.4416;-4.2545,2.1293,.2922;-4.3225,2.9875,-.7934;-3.3192,2.9441,-1.7494;-2.2669,2.0539,-1.6241;-1.2313,-.9018,.3148;-1.5492,-2.062,-.3803;-1.687,-3.261,.3009;-1.4966,-3.3074,1.6751;-1.173,-2.1507,2.3695;-1.0377,-.9484,1.6923;1.7843,1.2108,1.2735;4.1778,.8902,.5709;5.9814,-.7848,.5694;5.432,-3.1985,.5752;3.0645,-3.9128,.6231;1.2637,-2.2433,.6854;-3.1559,.6029,1.3027;-5.0333,2.1433,1.0433;-5.1508,3.6745,-.8998;-3.3635,3.5923,-2.6146;-1.5261,2.0019,-2.4128;-1.6851,-2.0133,-1.4517;-1.9355,-4.1627,-.243;-1.5999,-4.2455,2.2043;-1.0198,-2.1846,3.4399;-.7791,-.0431,2.2239;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.690000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.310000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12.000000</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">1312</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">C18F2H16N2Se_sp_orca</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">190</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1823</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2560.9818975037 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-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">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">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module 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">5.085e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.475 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">0.446 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.933 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="1.57222051" y3="0.40457654" z3="0.7003237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a2" x3="2.60120486" y3="-0.56520378" z3="0.62521116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a3" x3="3.93333149" y3="-0.16522246" z3="0.59518366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a4" x3="4.94928733" y3="-1.10876383" z3="0.58983497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a5" x3="4.64141305" y3="-2.4600801" z3="0.5916981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.31260494" y3="-2.85969702" z3="0.61708116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.29447028" y3="-1.92232126" z3="0.64278571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="Se" id="a8" x3="0.58642539" y3="0.94746554" z3="-0.72754071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">34</scalar>
                           </atom>
                           <atom elementType="F" id="a9" x3="0.22241737" y3="2.40464365" z3="0.3135641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F" id="a10" x3="0.95673709" y3="-0.64144945" z3="-1.47134917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="N" id="a11" x3="-1.10047134" y3="0.31354138" z3="-0.40112223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.17800207" y3="1.2149467" z3="-0.51371045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.18949514" y3="1.2553791" z3="0.44164393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a14" x3="-4.25452814" y3="2.12929222" z3="0.29216394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.32247641" y3="2.98749487" z3="-0.79344004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a16" x3="-3.31922879" y3="2.94414364" z3="-1.74943908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.26687467" y3="2.05394317" z3="-1.62406979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.23129133" y3="-0.90176376" z3="0.31484934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.54921735" y3="-2.06201629" z3="-0.38029818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.68703726" y3="-3.26104446" z3="0.3008702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.49659362" y3="-3.30736343" z3="1.6750869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a22" x3="-1.17295138" y3="-2.15072158" z3="2.3694853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a23" x3="-1.0376534" y3="-0.94841867" z3="1.69228537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a24" x3="1.78432467" y3="1.21075591" z3="1.27352023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.17781955" y3="0.89023747" z3="0.57088098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a26" x3="5.98137216" y3="-0.78477239" z3="0.56936082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.43198179" y3="-3.19852698" z3="0.57522937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.06450495" y3="-3.91282571" z3="0.62312467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a29" x3="1.26365447" y3="-2.24329272" z3="0.68539978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a30" x3="-3.15590582" y3="0.60292268" z3="1.30272058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a31" x3="-5.03333267" y3="2.14333109" z3="1.04327707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a32" x3="-5.15082215" y3="3.67445285" z3="-0.89978706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a33" x3="-3.36351314" y3="3.59233868" z3="-2.6146259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.52607264" y3="2.001852" z3="-2.41283713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a35" x3="-1.68506188" y3="-2.013284" z3="-1.45169288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a36" x3="-1.93548724" y3="-4.16271459" z3="-0.24298082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a37" x3="-1.59985287" y3="-4.24549396" z3="2.20430973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a38" x3="-1.01984157" y3="-2.18459286" z3="3.43985335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a39" x3="-0.77910431" y3="-0.04307587" z3="2.2238809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H16F2N2Se">
                           <atomArray count="18 16 2 2 1" elementType="C H F N Se"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">361.16280639999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C18H16F2N2Se/c19-23(20,21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,21,4,6,14,16,20,22,3,7,13,17,19,23,2,12,18,9,10,1,11,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nNC3C3C3C3C3C3SeFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s8;s8;s11;s12;s13;s14;s15;s12s16;s11;s18;s19;s20;s21;s18s22;s1;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:1.5722,.4046,.7003;2.6012,-.5652,.6252;3.9333,-.1652,.5952;4.9493,-1.1088,.5898;4.6414,-2.4601,.5917;3.3126,-2.8597,.6171;2.2945,-1.9223,.6428;.5864,.9475,-.7275;.2224,2.4046,.3136;.9567,-.6414,-1.4713;-1.1005,.3135,-.4011;-2.178,1.2149,-.5137;-3.1895,1.2554,.4416;-4.2545,2.1293,.2922;-4.3225,2.9875,-.7934;-3.3192,2.9441,-1.7494;-2.2669,2.0539,-1.6241;-1.2313,-.9018,.3148;-1.5492,-2.062,-.3803;-1.687,-3.261,.3009;-1.4966,-3.3074,1.6751;-1.173,-2.1507,2.3695;-1.0377,-.9484,1.6923;1.7843,1.2108,1.2735;4.1778,.8902,.5709;5.9814,-.7848,.5694;5.432,-3.1985,.5752;3.0645,-3.9128,.6231;1.2637,-2.2433,.6854;-3.1559,.6029,1.3027;-5.0333,2.1433,1.0433;-5.1508,3.6745,-.8998;-3.3635,3.5923,-2.6146;-1.5261,2.0019,-2.4128;-1.6851,-2.0133,-1.4517;-1.9355,-4.1627,-.243;-1.5999,-4.2455,2.2043;-1.0198,-2.1846,3.4399;-.7791,-.0431,2.2239;</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="7">SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">4800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 8</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="N" id="a1" x3="1.572221" y3="0.404577" z3="0.700324"/>
                  <atom elementType="C" id="a2" x3="2.601205" y3="-0.565204" z3="0.625211"/>
                  <atom elementType="C" id="a3" x3="3.933331" y3="-0.165222" z3="0.595184"/>
                  <atom elementType="C" id="a4" x3="4.949287" y3="-1.108764" z3="0.589835"/>
                  <atom elementType="C" id="a5" x3="4.641413" y3="-2.46008" z3="0.591698"/>
                  <atom elementType="C" id="a6" x3="3.312605" y3="-2.859697" z3="0.617081"/>
                  <atom elementType="C" id="a7" x3="2.29447" y3="-1.922321" z3="0.642786"/>
                  <atom elementType="Se" id="a8" x3="0.586425" y3="0.947466" z3="-0.727541"/>
                  <atom elementType="F" id="a9" x3="0.222417" y3="2.404644" z3="0.313564"/>
                  <atom elementType="F" id="a10" x3="0.956737" y3="-0.641449" z3="-1.471349"/>
                  <atom elementType="N" id="a11" x3="-1.100471" y3="0.313541" z3="-0.401122"/>
                  <atom elementType="C" id="a12" x3="-2.178002" y3="1.214947" z3="-0.51371"/>
                  <atom elementType="C" id="a13" x3="-3.189495" y3="1.255379" z3="0.441644"/>
                  <atom elementType="C" id="a14" x3="-4.254528" y3="2.129292" z3="0.292164"/>
                  <atom elementType="C" id="a15" x3="-4.322476" y3="2.987495" z3="-0.79344"/>
                  <atom elementType="C" id="a16" x3="-3.319229" y3="2.944144" z3="-1.749439"/>
                  <atom elementType="C" id="a17" x3="-2.266875" y3="2.053943" z3="-1.62407"/>
                  <atom elementType="C" id="a18" x3="-1.231291" y3="-0.901764" z3="0.314849"/>
                  <atom elementType="C" id="a19" x3="-1.549217" y3="-2.062016" z3="-0.380298"/>
                  <atom elementType="C" id="a20" x3="-1.687037" y3="-3.261044" z3="0.30087"/>
                  <atom elementType="C" id="a21" x3="-1.496594" y3="-3.307363" z3="1.675087"/>
                  <atom elementType="C" id="a22" x3="-1.172951" y3="-2.150722" z3="2.369485"/>
                  <atom elementType="C" id="a23" x3="-1.037653" y3="-0.948419" z3="1.692285"/>
                  <atom elementType="H" id="a24" x3="1.784325" y3="1.210756" z3="1.27352"/>
                  <atom elementType="H" id="a25" x3="4.17782" y3="0.890237" z3="0.570881"/>
                  <atom elementType="H" id="a26" x3="5.981372" y3="-0.784772" z3="0.569361"/>
                  <atom elementType="H" id="a27" x3="5.431982" y3="-3.198527" z3="0.575229"/>
                  <atom elementType="H" id="a28" x3="3.064505" y3="-3.912826" z3="0.623125"/>
                  <atom elementType="H" id="a29" x3="1.263654" y3="-2.243293" z3="0.6854"/>
                  <atom elementType="H" id="a30" x3="-3.155906" y3="0.602923" z3="1.302721"/>
                  <atom elementType="H" id="a31" x3="-5.033333" y3="2.143331" z3="1.043277"/>
                  <atom elementType="H" id="a32" x3="-5.150822" y3="3.674453" z3="-0.899787"/>
                  <atom elementType="H" id="a33" x3="-3.363513" y3="3.592339" z3="-2.614626"/>
                  <atom elementType="H" id="a34" x3="-1.526073" y3="2.001852" z3="-2.412837"/>
                  <atom elementType="H" id="a35" x3="-1.685062" y3="-2.013284" z3="-1.451693"/>
                  <atom elementType="H" id="a36" x3="-1.935487" y3="-4.162715" z3="-0.242981"/>
                  <atom elementType="H" id="a37" x3="-1.599853" y3="-4.245494" z3="2.20431"/>
                  <atom elementType="H" id="a38" x3="-1.019842" y3="-2.184593" z3="3.439853"/>
                  <atom elementType="H" id="a39" x3="-0.779104" y3="-0.043076" z3="2.223881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C18H16F2N2Se">
                  <atomArray count="18 16 2 2 1" elementType="C H F N Se"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">361.16280639999985</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C18H16F2N2Se/c19-23(20,21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,21,4,6,14,16,20,22,3,7,13,17,19,23,2,12,18,9,10,1,11,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nNC3C3C3C3C3C3SeFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s8;s8;s11;s12;s13;s14;s15;s12s16;s11;s18;s19;s20;s21;s18s22;s1;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:1.5722,.4046,.7003;2.6012,-.5652,.6252;3.9333,-.1652,.5952;4.9493,-1.1088,.5898;4.6414,-2.4601,.5917;3.3126,-2.8597,.6171;2.2945,-1.9223,.6428;.5864,.9475,-.7275;.2224,2.4046,.3136;.9567,-.6414,-1.4713;-1.1005,.3135,-.4011;-2.178,1.2149,-.5137;-3.1895,1.2554,.4416;-4.2545,2.1293,.2922;-4.3225,2.9875,-.7934;-3.3192,2.9441,-1.7494;-2.2669,2.0539,-1.6241;-1.2313,-.9018,.3148;-1.5492,-2.062,-.3803;-1.687,-3.261,.3009;-1.4966,-3.3074,1.6751;-1.173,-2.1507,2.3695;-1.0377,-.9484,1.6923;1.7843,1.2108,1.2735;4.1778,.8902,.5709;5.9814,-.7848,.5694;5.432,-3.1985,.5752;3.0645,-3.9128,.6231;1.2637,-2.2433,.6854;-3.1559,.6029,1.3027;-5.0333,2.1433,1.0433;-5.1508,3.6745,-.8998;-3.3635,3.5923,-2.6146;-1.5261,2.0019,-2.4128;-1.6851,-2.0133,-1.4517;-1.9355,-4.1627,-.243;-1.5999,-4.2455,2.2043;-1.0198,-2.1846,3.4399;-.7791,-.0431,2.2239;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3402.82978589</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2560.98189750</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5963.81168340</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-9807.64639203</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3843.83470863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-6801.59810817</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">3398.76832228</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00119498</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.999937828815</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.999937828815</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">189.999875657629</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-67.763514025943</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.796568402579</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-71.560082428522</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1823">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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80.6099 80.8671 80.9591 81.0672 81.1559 81.2375 81.3508 81.4214 81.5582 81.6925 81.8942 82.0474 82.1061 82.3512 82.4911 82.6791 82.8879 82.9124 83.0255 83.2986 83.3908 83.5336 83.6560 84.0162 84.2885 84.6393 84.8230 84.9987 85.0762 85.3206 85.4153 85.6612 85.9057 86.0375 86.0915 86.3478 86.5220 86.7510 86.7965 86.9015 87.2795 87.3145 87.5254 87.6932 87.8647 88.0469 88.2316 88.3889 88.8225 88.9351 89.0782 89.2756 89.4858 89.5520 89.8913 90.0989 90.2964 90.5299 90.7359 90.8933 91.2601 91.4576 91.6524 91.8294 91.9358 91.9874 92.1695 92.4423 92.5668 92.7054 92.9381 93.0433 93.4355 93.6591 94.0374 94.1306 94.2214 94.5784 94.6984 94.9765 95.2163 95.5630 95.6634 96.1935 96.3256 96.4935 96.6546 96.8066 96.8819 97.0184 97.4326 97.6119 97.7248 97.9180 97.9745 98.1557 98.2218 98.5848 98.8044 98.9746 99.1394 99.1567 99.2475 99.4190 99.5865 99.6486 99.7625 99.8130 100.0040 100.1176 100.1591 100.4679 100.5723 100.7326 100.8361 101.1255 101.2068 101.3146 101.4404 101.6052 101.7300 102.1782 102.5422 102.6615 102.8946 103.0932 103.1493 103.1950 103.6189 103.8038 104.0474 104.2729 104.3277 104.4547 104.7467 104.8260 104.8539 105.1947 105.5448 105.7466 105.9584 106.2588 106.3249 106.6990 107.1376 107.2889 107.4386 107.8233 108.1360 108.5364 108.8951 109.1985 109.5078 109.8490 109.9649 110.1071 110.4495 110.5198 110.7143 110.9121 110.9772 111.2964 111.3479 111.9380 112.0691 112.6499 113.2943 113.3341 113.6613 113.7572 114.1446 114.5805 114.7387 115.0949 115.4674 115.8871 115.9788 116.3907 116.6064 116.8003 117.1563 117.3372 117.6406 117.7420 118.0236 118.3797 118.4660 118.5478 118.8394 118.9558 119.2101 119.4610 119.5251 120.0894 120.2339 120.7521 120.8927 121.1449 121.4237 121.9197 122.5040 122.5408 122.7719 123.0888 123.5558 123.8858 124.0160 124.2940 124.7198 125.2538 125.3197 125.7674 126.2174 126.4478 126.6684 127.1635 127.5045 127.7551 127.9954 128.3694 128.5371 128.6917 129.4102 129.5806 129.7359 130.1032 130.3295 130.6473 130.8721 131.3732 131.7476 131.9956 132.3024 132.6976 132.8876 132.9673 133.0625 133.3353 133.9150 134.2232 134.4132 134.6181 134.8776 135.3175 135.8832 135.9436 136.1900 136.3116 136.8516 136.8954 137.2544 138.2667 138.7310 139.1040 139.4619 139.7273 139.8006 140.3513 140.4307 140.5228 140.7366 140.9132 141.1100 141.4617 141.5073 141.9445 142.1776 142.5942 142.6865 143.2154 143.3929 143.5471 143.6120 143.8691 144.0734 144.1125 144.1784 144.4844 144.6077 144.7893 144.8853 145.0267 145.5063 145.7547 145.8995 146.0812 146.3508 146.4633 146.7374 146.8989 147.1311 147.4056 147.5058 147.6625 148.2084 148.3330 148.6306 148.8631 149.0461 149.2003 149.4003 149.4536 149.6647 149.7015 149.8134 150.1233 150.2866 150.3433 150.4743 150.6198 150.7966 150.8204 150.8990 151.4062 151.5640 151.9745 152.0743 152.2709 152.3564 152.6276 152.8091 152.9109 152.9971 153.1137 153.3799 153.4906 153.5762 153.8624 154.1213 154.3763 154.4997 154.9874 155.0582 155.5341 155.7201 155.9000 155.9631 156.2383 156.2942 156.3996 156.5285 156.6699 156.8118 156.8888 157.1055 157.2219 157.2846 157.4402 157.6333 157.7725 157.8505 157.9253 158.4257 158.7635 159.0078 159.3150 159.4960 159.6940 159.9015 159.9729 160.3454 160.4323 160.7310 160.8323 160.9045 161.3137 161.4225 161.6909 161.8525 162.0795 162.3357 162.5188 162.5965 162.6962 163.0746 163.1880 163.2418 163.6318 163.8110 163.9441 164.3199 164.3435 164.4923 164.7134 164.9076 164.9240 165.0950 165.4620 165.5797 165.8354 166.1090 166.1817 166.5202 166.6138 166.7696 166.8880 166.9287 166.9946 167.0914 167.2595 167.4219 167.6983 167.7888 167.9434 168.5061 168.5828 168.8254 168.8487 168.9442 169.3085 169.3753 169.4515 169.4987 169.6830 169.7485 169.8382 169.9159 170.1117 170.1619 170.3513 170.4706 170.6926 170.7807 170.9495 171.0768 171.1445 171.5133 171.5783 171.6969 171.9583 172.0001 172.1627 172.2767 172.3326 172.6381 172.7390 172.7881 172.8699 172.9498 173.1082 173.1511 173.2172 173.2334 173.3513 173.4834 173.5166 173.6030 173.7881 173.9109 174.0922 174.1662 174.2834 174.4295 174.6303 174.7495 174.8744 175.0724 175.3233 175.5848 175.7392 175.8416 176.0288 176.2218 176.2704 176.4395 176.5030 176.8338 176.9659 177.0188 177.0576 177.1229 177.3651 177.4708 177.5792 177.6736 177.8295 177.9460 178.0549 178.1415 178.2552 178.3351 178.3681 178.6117 178.7738 178.8267 179.0219 179.1861 179.3310 179.5361 179.6366 179.7361 180.0804 180.1901 180.3761 180.4315 180.6599 180.9061 181.0030 181.1300 181.3957 181.5507 181.8297 181.9142 182.1204 182.3773 182.4877 182.6115 182.6975 182.9426 183.0457 183.1662 183.3817 183.4334 183.6703 183.9277 184.2977 184.4756 184.6095 184.7416 184.9378 185.1485 185.1547 185.3438 185.4743 185.5376 185.7532 185.9878 186.1659 186.4164 186.5484 186.6562 186.7633 186.8319 186.9852 187.1108 187.3143 187.4595 187.5677 187.8013 188.0016 188.1028 188.2904 188.3829 188.4113 188.4805 188.5606 188.6880 188.8767 189.0076 189.0364 189.2008 189.2840 189.4548 189.4913 189.6799 189.8047 190.0098 190.2224 190.3933 190.7193 190.7633 191.0953 191.1693 191.3520 191.5522 191.6258 191.7882 191.9997 192.2640 192.4308 192.6729 192.6947 192.9645 193.2422 193.4442 193.9758 194.3138 194.6132 194.7802 195.3412 195.6451 195.8559 196.0151 196.1097 196.2437 196.3091 196.4475 196.5412 196.5910 196.6447 196.8114 197.0038 197.2723 197.3821 197.6938 197.7594 197.8395 198.2518 198.6425 198.8186 199.1023 199.1559 199.5693 199.6619 199.9168 200.1420 200.3148 200.6569 200.7580 200.7776 201.0886 201.3483 201.7487 202.0109 202.3065 202.4228 202.5845 202.8467 202.9832 203.4460 203.7212 204.2226 204.5114 205.3909 205.6831 205.7372 206.0451 206.3527 206.3977 206.5666 206.8302 206.9626 207.1086 207.1490 207.2560 207.5483 207.7535 208.3710 208.4954 208.7693 208.9167 209.1885 209.3275 209.5565 209.6447 209.7268 209.9048 209.9557 210.1810 210.3084 210.5106 210.7004 210.7959 211.0462 211.1527 211.2903 211.3421 211.3916 211.6842 211.8443 211.8686 211.9522 212.1440 212.1937 212.3904 212.6244 212.7893 213.1158 213.2882 213.3412 213.8329 214.0954 214.2266 214.4689 214.5495 214.6505 214.7242 215.3801 215.4644 216.2328 216.4700 216.5331 216.7959 217.1629 217.2919 217.3557 217.5873 217.8083 218.1240 218.3614 218.5519 218.6136 218.9973 219.0282 219.1362 219.5043 219.8655 220.1146 220.4362 220.7004 220.8914 221.2287 221.5539 221.7954 222.0211 222.3239 222.4707 222.5084 222.6807 222.7393 222.9084 222.9618 223.1090 223.3245 223.5479 223.7535 224.1729 224.5500 224.7586 225.1839 225.3337 225.6474 225.9844 226.2304 226.6998 227.1289 227.2076 227.3487 227.4808 227.6052 227.6259 227.7096 227.8851 228.1193 228.2831 228.4899 228.6396 228.6904 228.8950 228.9669 229.1309 229.5214 229.9836 230.0935 230.1219 230.2896 230.4424 230.4925 230.6961 231.0550 231.2490 231.4899 231.8218 231.9260 232.0920 232.2787 232.5186 232.7573 233.0649 233.1093 233.3110 233.5929 233.7037 233.7093 233.8400 233.9445 234.0395 234.2419 234.3050 234.3319 234.4592 234.4847 234.6249 234.7629 234.8177 234.8932 234.9451 235.2667 235.4003 235.4990 235.6757 235.7662 235.9195 236.0428 236.2659 236.4469 236.7192 236.7873 236.9615 237.0026 237.1122 237.3593 237.4126 237.6360 237.8939 238.0599 238.2672 238.4470 238.4808 238.6108 238.6708 239.0336 239.1590 239.3035 239.5678 239.8983 240.4658 240.5707 240.9670 241.0484 241.2815 241.5250 241.9983 242.2587 242.3200 242.5650 242.6122 242.9229 243.0283 243.1474 243.2980 243.3902 243.7699 243.9634 244.0936 244.2529 244.5204 244.7467 244.8956 245.3838 245.5735 245.6241 245.7192 246.1090 246.2182 246.3774 246.6853 246.8029 247.4170 247.7246 247.9814 248.3316 248.8600 249.0852 249.3119 250.1443 250.2732 250.7581 250.8642 250.9948 251.1347 251.2428 251.4770 251.9489 252.1416 252.3687 253.3490 254.4806 254.7604 255.0162 255.3389 255.6354 255.9929 256.4593 256.6800 257.0571 258.6434 260.5458 260.9090 261.8166 262.3652 263.3737 263.9002 264.1090 265.0789 265.5504 266.0769 266.8445 266.9790 267.1182 267.7749 268.2848 268.3555 268.9133 269.1651 270.3154 270.5050 270.5718 271.0670 271.4073 271.4308 271.5625 271.9116 272.0902 272.5290 272.6427 272.6825 272.8396 272.8676 272.9792 273.3732 274.2370 274.5885 274.9881 275.0390 275.2569 275.3612 275.7093 276.0291 276.2102 276.4541 276.6166 277.1279 277.2753 277.4874 278.4084 279.5909 279.8434 279.8867 280.0155 280.1595 280.8941 281.4183 282.1395 283.1717 283.3887 283.4967 283.8620 284.4416 284.6582 284.9528 285.0231 285.2740 285.5370 286.0364 287.1869 288.5698 288.9938 289.1862 289.4749 289.6504 289.8897 290.5740 290.7955 291.3371 291.6244 291.9411 293.4785 294.0332 296.8117 296.9118 297.2492 297.8619 301.5964 301.8114 302.0166 302.2512 302.3112 303.2757 303.4300 303.4433 304.1760 306.0763 306.6408 306.7286 307.7900 316.4775 320.2711 320.3787 320.5002 320.5817 320.7379 320.8148 320.8591 320.9009 320.9495 321.0178 321.0851 321.2501 321.3213 321.6412 322.1518 322.5954 323.8769 324.1794 324.4656 325.4052 327.2819 329.0692 329.8812 330.1158 331.5469 333.2690 337.7324 338.3281 341.0073 341.8034 352.0020 352.0702 353.0311 355.5993 355.7010 357.2101 360.7071 360.7478 361.5006 368.1033 368.2915 368.6521 379.9286 384.4513 390.2087 409.8551 410.1418 410.4687 410.8957 411.0008 411.4917 412.4249 413.0043 413.5815 414.3329 416.9075 417.2949 418.0985 422.9821 425.0513 432.5065 438.3439 446.9873 447.8674 448.3296 449.4707 452.5884 453.5737 455.3405 456.6230 463.4819 465.1959 706.7300 775.2948 775.7841 781.2358 790.4653 790.6898 793.2469 793.5630 793.6608 794.1246 802.9150 803.0986 803.6604 806.6243 806.8400 806.9256 815.2367 815.3295 815.4877 851.3954 852.4011 852.4967 852.9924 854.3978 857.6731 857.8872 1053.2389 1055.4403 1498.9386 1502.8022 2253.7262 4038.3898 4038.8893 4044.8677 4053.2252 4053.4650 4056.1131 4056.2149 4056.4666 4057.2327 4064.4649 4064.6549 4065.3493 4068.2229 4068.5328 4068.5829 4077.5901 4077.6471 4077.8179 5415.6649 5417.3203 7637.6009 7813.8273 7818.6233 43735.8181</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C Se F F N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.510760 0.254872 -0.128708 -0.117010 -0.105462 -0.138133 -0.000165 1.228554 -0.556429 -0.527272 -0.351159 0.215430 -0.087441 -0.127794 -0.130046 -0.102659 -0.112842 0.261826 -0.107742 -0.125238 -0.132253 -0.122245 -0.063482 0.180131 0.087189 0.088232 0.091221 0.097015 0.103936 0.091004 0.095961 0.089473 0.089428 0.067532 0.111328 0.095870 0.094810 0.094020 0.109007</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C Se F F N 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</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.324472 -0.287036 0.065510 0.062860 0.063168 0.069260 0.081936 0.756514 -0.223881 -0.159898 0.195566 -0.270111 0.081906 0.067147 0.057782 0.065783 0.058017 -0.285809 0.089590 0.068289 0.066150 0.065086 0.074036 -0.224943 -0.058778 -0.059899 -0.060790 -0.058421 -0.048876 -0.055879 -0.057784 -0.063004 -0.057695 -0.064722 -0.047136 -0.058935 -0.058916 -0.059386 -0.051172</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C Se F F N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">7.5108 5.7451 6.1287 6.1170 6.1055 6.1381 6.0002 32.7714 9.5564 9.5273 7.3512 5.7846 6.0874 6.1278 6.1300 6.1027 6.1128 5.7382 6.1077 6.1252 6.1323 6.1222 6.0635 0.8199 0.9128 0.9118 0.9088 0.9030 0.8961 0.9090 0.9040 0.9105 0.9106 0.9325 0.8887 0.9041 0.9052 0.9060 0.8910</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 34.0000 9.0000 9.0000 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 1.0000 1.0000 1.0000 1.0000 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="39">-0.5108 0.2549 -0.1287 -0.1170 -0.1055 -0.1381 -0.0002 1.2286 -0.5564 -0.5273 -0.3512 0.2154 -0.0874 -0.1278 -0.1300 -0.1027 -0.1128 0.2618 -0.1077 -0.1252 -0.1323 -0.1222 -0.0635 0.1801 0.0872 0.0882 0.0912 0.0970 0.1039 0.0910 0.0960 0.0895 0.0894 0.0675 0.1113 0.0959 0.0948 0.0940 0.1090</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">2.8888 3.4833 3.7738 3.8295 3.8255 3.8167 3.6693 3.4975 0.6697 0.7054 2.7257 3.5776 3.7086 3.8026 3.8379 3.8225 3.7542 3.5870 3.7671 3.8018 3.8375 3.8182 3.7096 1.0334 0.9903 0.9870 0.9853 0.9829 0.9878 1.0024 0.9813 0.9871 0.9854 1.0053 0.9922 0.9856 0.9884 0.9882 1.0058</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">2.8888 3.4833 3.7738 3.8295 3.8255 3.8167 3.6693 3.4975 0.6697 0.7054 2.7257 3.5776 3.7086 3.8026 3.8379 3.8225 3.7542 3.5870 3.7671 3.8018 3.8375 3.8182 3.7096 1.0334 0.9903 0.9870 0.9853 0.9829 0.9878 1.0024 0.9813 0.9871 0.9854 1.0053 0.9922 0.9856 0.9884 0.9882 1.0058</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -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="41">0.8547 1.0416 0.9569 1.3038 1.2624 1.3648 0.9783 1.3642 0.9825 1.3566 0.9829 1.3520 0.9829 0.9759 0.6359 0.6801 0.9935 0.9298 0.8343 1.2646 1.3127 1.3530 0.9838 1.3684 0.9794 1.3599 0.9822 1.3692 0.9816 0.9822 1.3167 1.2814 1.3609 0.9753 1.3629 0.9810 1.3777 0.9845 1.3459 0.9820 0.9768</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">0 1 0 7 0 23 1 2 1 6 2 3 2 24 3 4 3 25 4 5 4 26 5 6 5 27 6 28 7 8 7 9 7 10 10 11 10 17 11 12 11 16 12 13 12 29 13 14 13 30 14 15 14 31 15 16 15 32 16 33 17 18 17 22 18 19 18 34 19 20 19 35 20 21 20 36 21 22 21 37 22 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-3405.085408334</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.039508841</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3405.124917175404</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-10.44884 10.55431 0.10547 -19.51312 19.05482 -0.45830 15.02253 -14.63608 0.38645</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.60869</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.54716</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
