<?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">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="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 1 1 1 1 2 2 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.901641"
                        y3="0.353079"
                        z3="2.363716"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.290983"
                        y3="-0.277191"
                        z3="-2.664338"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.000794"
                        y3="-1.408511"
                        z3="-3.302161"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.661346"
                        y3="-2.231607"
                        z3="-1.844422"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.273111"
                        y3="1.399208"
                        z3="1.756151"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.839458"
                        y3="-2.513293"
                        z3="1.699235"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.181207"
                        y3="1.727352"
                        z3="-0.091683"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.378883"
                        y3="-2.050802"
                        z3="1.297596"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.900743"
                        y3="-0.40183"
                        z3="0.230011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0612"
                        y3="-4.215342"
                        z3="2.776105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.146103"
                        y3="-5.145095"
                        z3="3.946943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.55802"
                        y3="-3.714812"
                        z3="4.097912"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.708386"
                        y3="-3.801001"
                        z3="2.296456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.291595"
                        y3="-0.987624"
                        z3="0.604989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.581321"
                        y3="-0.39842"
                        z3="0.163891"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.071667"
                        y3="-0.47095"
                        z3="-1.144256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.351547"
                        y3="0.237062"
                        z3="1.11681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.080168"
                        y3="0.91722"
                        z3="-0.096067"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.514305"
                        y3="1.255594"
                        z3="-0.440289"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.301273"
                        y3="0.088377"
                        z3="-1.458221"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.258969"
                        y3="-1.101808"
                        z3="-2.236381"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.660305"
                        y3="2.638346"
                        z3="-0.999579"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.578769"
                        y3="0.790692"
                        z3="0.798146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.062359"
                        y3="0.719706"
                        z3="-0.486781"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.128721"
                        y3="3.682241"
                        z3="-0.20945"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.311531"
                        y3="2.901058"
                        z3="-2.322189"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.255914"
                        y3="4.963543"
                        z3="-0.730946"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.435704"
                        y3="4.179162"
                        z3="-2.845934"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.910382"
                        y3="5.215201"
                        z3="-2.050787"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.803466"
                        y3="-4.356341"
                        z3="1.99701"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.221728"
                        y3="-5.461854"
                        z3="4.414869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.917463"
                        y3="-5.904011"
                        z3="3.931562"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.910475"
                        y3="-3.056975"
                        z3="4.665449"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.612928"
                        y3="-3.491318"
                        z3="4.192618"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.317927"
                        y3="-4.511639"
                        z3="1.560594"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.000444"
                        y3="-3.755129"
                        z3="3.13023"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.728915"
                        y3="-0.978565"
                        z3="0.311799"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.10962"
                        y3="1.144267"
                        z3="0.471603"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.895465"
                        y3="0.508053"
                        z3="-1.141962"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.692431"
                        y3="0.04094"
                        z3="-2.464075"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.022623"
                        y3="1.153429"
                        z3="-0.731829"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.40085"
                        y3="3.493219"
                        z3="0.822481"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.940969"
                        y3="2.097757"
                        z3="-2.948906"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.625506"
                        y3="5.765274"
                        z3="-0.104157"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.162732"
                        y3="4.367498"
                        z3="-3.876566"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.010911"
                        y3="6.212736"
                        z3="-2.45929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.9016,.3531,2.3637;.291,-.2772,-2.6643;2.0008,-1.4085,-3.3022;.6613,-2.2316,-1.8444;4.2731,1.3992,1.7562;-.8395,-2.5133,1.6992;-.1812,1.7274,-.0917;.3789,-2.0508,1.2976;-.9007,-.4018,.23;-2.0612,-4.2153,2.7761;-2.1461,-5.1451,3.9469;-2.558,-3.7148,4.0979;-.7084,-3.801,2.2965;.2916,-.9876,.605;1.5813,-.3984,.1639;2.0717,-.4709,-1.1443;2.3515,.2371,1.1168;-1.0802,.9172,-.0961;-2.5143,1.2556,-.4403;3.3013,.0884,-1.4582;1.259,-1.1018,-2.2364;-2.6603,2.6383,-.9996;3.5788,.7907,.7981;4.0624,.7197,-.4868;-3.1287,3.6822,-.2094;-2.3115,2.9011,-2.3222;-3.2559,4.9635,-.7309;-2.4357,4.1792,-2.8459;-2.9104,5.2152,-2.0508;-2.8035,-4.3563,1.997;-1.2217,-5.4619,4.4149;-2.9175,-5.904,3.9316;-1.9105,-3.057,4.6654;-3.6129,-3.4913,4.1926;-.3179,-4.5116,1.5606;.0004,-3.7551,3.1302;-1.7289,-.9786,.3118;-3.1096,1.1443,.4716;-2.8955,.5081,-1.142;3.6924,.0409,-2.4641;5.0226,1.1534,-.7318;-3.4009,3.4932,.8225;-1.941,2.0978,-2.9489;-3.6255,5.7653,-.1042;-2.1627,4.3675,-3.8766;-3.0109,6.2127,-2.4593;</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <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">1608</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">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1137</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2853.0376615998 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">7.456e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.261 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">0.237 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.504 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="1.90164051"
                                 y3="0.35307912"
                                 z3="2.36371586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.29098346"
                                 y3="-0.27719073"
                                 z3="-2.66433779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.00079384"
                                 y3="-1.40851058"
                                 z3="-3.30216091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.66134648"
                                 y3="-2.23160743"
                                 z3="-1.84442154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.27311111"
                                 y3="1.39920751"
                                 z3="1.75615088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.8394584"
                                 y3="-2.51329323"
                                 z3="1.69923504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.18120743"
                                 y3="1.72735224"
                                 z3="-0.09168334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.37888289"
                                 y3="-2.05080173"
                                 z3="1.29759638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.90074312"
                                 y3="-0.40183042"
                                 z3="0.23001077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.06119964"
                                 y3="-4.2153425"
                                 z3="2.77610469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.14610269"
                                 y3="-5.14509547"
                                 z3="3.94694331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.55802008"
                                 y3="-3.71481242"
                                 z3="4.09791162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.70838576"
                                 y3="-3.80100127"
                                 z3="2.29645591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.29159459"
                                 y3="-0.98762372"
                                 z3="0.60498855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.58132148"
                                 y3="-0.39842048"
                                 z3="0.16389084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.07166704"
                                 y3="-0.47094987"
                                 z3="-1.14425577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.35154658"
                                 y3="0.23706154"
                                 z3="1.11681036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.08016788"
                                 y3="0.91722008"
                                 z3="-0.09606716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.51430537"
                                 y3="1.25559351"
                                 z3="-0.44028931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.30127251"
                                 y3="0.08837676"
                                 z3="-1.45822056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.25896862"
                                 y3="-1.10180759"
                                 z3="-2.23638083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.66030484"
                                 y3="2.63834568"
                                 z3="-0.99957907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.57876873"
                                 y3="0.79069234"
                                 z3="0.79814566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.06235876"
                                 y3="0.71970613"
                                 z3="-0.48678097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.12872093"
                                 y3="3.68224095"
                                 z3="-0.20944957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.31153138"
                                 y3="2.90105797"
                                 z3="-2.32218929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.25591445"
                                 y3="4.96354281"
                                 z3="-0.73094553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.43570362"
                                 y3="4.17916236"
                                 z3="-2.84593432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.9103819"
                                 y3="5.21520081"
                                 z3="-2.05078709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.8034659"
                                 y3="-4.35634104"
                                 z3="1.99701021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.22172794"
                                 y3="-5.46185402"
                                 z3="4.41486891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.91746335"
                                 y3="-5.90401113"
                                 z3="3.93156207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.91047506"
                                 y3="-3.05697465"
                                 z3="4.66544892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.61292816"
                                 y3="-3.49131839"
                                 z3="4.19261845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.31792658"
                                 y3="-4.51163924"
                                 z3="1.56059385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.00044424"
                                 y3="-3.75512908"
                                 z3="3.13022959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.72891512"
                                 y3="-0.97856521"
                                 z3="0.31179903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.10961973"
                                 y3="1.1442668"
                                 z3="0.47160282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.89546503"
                                 y3="0.50805291"
                                 z3="-1.1419624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.69243112"
                                 y3="0.04093972"
                                 z3="-2.46407527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.02262298"
                                 y3="1.15342856"
                                 z3="-0.73182891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.40084966"
                                 y3="3.49321887"
                                 z3="0.82248059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.94096941"
                                 y3="2.09775723"
                                 z3="-2.9489057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.62550647"
                                 y3="5.76527397"
                                 z3="-0.10415676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.1627323"
                                 y3="4.36749774"
                                 z3="-3.87656621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.01091102"
                                 y3="6.21273646"
                                 z3="-2.45929037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H17F5N2O2">
                           <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.2182159999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.9016,.3531,2.3637;.291,-.2772,-2.6643;2.0008,-1.4085,-3.3022;.6613,-2.2316,-1.8444;4.2731,1.3992,1.7562;-.8395,-2.5133,1.6992;-.1812,1.7274,-.0917;.3789,-2.0508,1.2976;-.9007,-.4018,.23;-2.0612,-4.2153,2.7761;-2.1461,-5.1451,3.9469;-2.558,-3.7148,4.0979;-.7084,-3.801,2.2965;.2916,-.9876,.605;1.5813,-.3984,.1639;2.0717,-.4709,-1.1443;2.3515,.2371,1.1168;-1.0802,.9172,-.0961;-2.5143,1.2556,-.4403;3.3013,.0884,-1.4582;1.259,-1.1018,-2.2364;-2.6603,2.6383,-.9996;3.5788,.7907,.7981;4.0624,.7197,-.4868;-3.1287,3.6822,-.2094;-2.3115,2.9011,-2.3222;-3.2559,4.9635,-.7309;-2.4357,4.1792,-2.8459;-2.9104,5.2152,-2.0508;-2.8035,-4.3563,1.997;-1.2217,-5.4619,4.4149;-2.9175,-5.904,3.9316;-1.9105,-3.057,4.6654;-3.6129,-3.4913,4.1926;-.3179,-4.5116,1.5606;.0004,-3.7551,3.1302;-1.7289,-.9786,.3118;-3.1096,1.1443,.4716;-2.8955,.5081,-1.142;3.6924,.0409,-2.4641;5.0226,1.1534,-.7318;-3.4008,3.4932,.8225;-1.941,2.0978,-2.9489;-3.6255,5.7653,-.1042;-2.1627,4.3675,-3.8766;-3.0109,6.2127,-2.4593;</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="1.901641"
                        y3="0.353079"
                        z3="2.363716"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.290983"
                        y3="-0.277191"
                        z3="-2.664338"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.000794"
                        y3="-1.408511"
                        z3="-3.302161"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.661346"
                        y3="-2.231607"
                        z3="-1.844422"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.273111"
                        y3="1.399208"
                        z3="1.756151"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.839458"
                        y3="-2.513293"
                        z3="1.699235"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.181207"
                        y3="1.727352"
                        z3="-0.091683"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.378883"
                        y3="-2.050802"
                        z3="1.297596"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.900743"
                        y3="-0.40183"
                        z3="0.230011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0612"
                        y3="-4.215342"
                        z3="2.776105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.146103"
                        y3="-5.145095"
                        z3="3.946943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.55802"
                        y3="-3.714812"
                        z3="4.097912"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.708386"
                        y3="-3.801001"
                        z3="2.296456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.291595"
                        y3="-0.987624"
                        z3="0.604989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.581321"
                        y3="-0.39842"
                        z3="0.163891"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.071667"
                        y3="-0.47095"
                        z3="-1.144256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.351547"
                        y3="0.237062"
                        z3="1.11681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.080168"
                        y3="0.91722"
                        z3="-0.096067"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.514305"
                        y3="1.255594"
                        z3="-0.440289"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.301273"
                        y3="0.088377"
                        z3="-1.458221"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.258969"
                        y3="-1.101808"
                        z3="-2.236381"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.660305"
                        y3="2.638346"
                        z3="-0.999579"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.578769"
                        y3="0.790692"
                        z3="0.798146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.062359"
                        y3="0.719706"
                        z3="-0.486781"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.128721"
                        y3="3.682241"
                        z3="-0.20945"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.311531"
                        y3="2.901058"
                        z3="-2.322189"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.255914"
                        y3="4.963543"
                        z3="-0.730946"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.435704"
                        y3="4.179162"
                        z3="-2.845934"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.910382"
                        y3="5.215201"
                        z3="-2.050787"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.803466"
                        y3="-4.356341"
                        z3="1.99701"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.221728"
                        y3="-5.461854"
                        z3="4.414869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.917463"
                        y3="-5.904011"
                        z3="3.931562"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.910475"
                        y3="-3.056975"
                        z3="4.665449"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.612928"
                        y3="-3.491318"
                        z3="4.192618"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.317927"
                        y3="-4.511639"
                        z3="1.560594"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.000444"
                        y3="-3.755129"
                        z3="3.13023"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.728915"
                        y3="-0.978565"
                        z3="0.311799"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.10962"
                        y3="1.144267"
                        z3="0.471603"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.895465"
                        y3="0.508053"
                        z3="-1.141962"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.692431"
                        y3="0.04094"
                        z3="-2.464075"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.022623"
                        y3="1.153429"
                        z3="-0.731829"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.40085"
                        y3="3.493219"
                        z3="0.822481"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.940969"
                        y3="2.097757"
                        z3="-2.948906"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.625506"
                        y3="5.765274"
                        z3="-0.104157"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.162732"
                        y3="4.367498"
                        z3="-3.876566"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.010911"
                        y3="6.212736"
                        z3="-2.45929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.9016,.3531,2.3637;.291,-.2772,-2.6643;2.0008,-1.4085,-3.3022;.6613,-2.2316,-1.8444;4.2731,1.3992,1.7562;-.8395,-2.5133,1.6992;-.1812,1.7274,-.0917;.3789,-2.0508,1.2976;-.9007,-.4018,.23;-2.0612,-4.2153,2.7761;-2.1461,-5.1451,3.9469;-2.558,-3.7148,4.0979;-.7084,-3.801,2.2965;.2916,-.9876,.605;1.5813,-.3984,.1639;2.0717,-.4709,-1.1443;2.3515,.2371,1.1168;-1.0802,.9172,-.0961;-2.5143,1.2556,-.4403;3.3013,.0884,-1.4582;1.259,-1.1018,-2.2364;-2.6603,2.6383,-.9996;3.5788,.7907,.7981;4.0624,.7197,-.4868;-3.1287,3.6822,-.2094;-2.3115,2.9011,-2.3222;-3.2559,4.9635,-.7309;-2.4357,4.1792,-2.8459;-2.9104,5.2152,-2.0508;-2.8035,-4.3563,1.997;-1.2217,-5.4619,4.4149;-2.9175,-5.904,3.9316;-1.9105,-3.057,4.6654;-3.6129,-3.4913,4.1926;-.3179,-4.5116,1.5606;.0004,-3.7551,3.1302;-1.7289,-.9786,.3118;-3.1096,1.1443,.4716;-2.8955,.5081,-1.142;3.6924,.0409,-2.4641;5.0226,1.1534,-.7318;-3.4009,3.4932,.8225;-1.941,2.0978,-2.9489;-3.6255,5.7653,-.1042;-2.1627,4.3675,-3.8766;-3.0109,6.2127,-2.4593;</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">2697</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2590.4456</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1462.9068</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1531.67145430</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2853.03766160</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4384.70911590</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7776.40958260</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3391.70046670</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03482709</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3057.45124362</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1525.77978932</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00386141</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">106.000059095357</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">106.000059095357</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">212.000118190714</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.184887732346</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1137">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136</array>
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16.6438 16.6948 16.7594 17.1022 17.2275 17.5030 17.6975 17.7762 17.9908 18.0625 18.2508 18.4662 18.6306 18.7160 18.8346 19.0248 19.2865 19.3320 19.5288 19.6537 19.7346 20.0132 20.1080 20.3263 20.5031 20.6622 20.8761 20.9580 21.1586 21.2337 21.3171 21.5480 21.6623 21.6899 21.7958 21.9819 22.0340 22.2586 22.3778 22.5371 22.5982 22.7643 22.8270 23.0384 23.1556 23.2681 23.3717 23.5708 23.6492 23.8146 23.9292 24.0209 24.1091 24.1704 24.2644 24.5373 24.7142 24.8274 25.0046 25.1460 25.3308 25.3512 25.5340 25.6360 25.7929 25.9312 26.1526 26.3081 26.4693 26.4909 26.5591 26.7850 26.9243 26.9865 27.0074 27.2132 27.2743 27.4262 27.5831 27.8256 27.9934 28.0318 28.1906 28.3923 28.4542 28.5356 28.6206 28.7494 28.8701 29.0003 29.0764 29.1105 29.3455 29.5571 29.6835 29.8678 29.8920 30.0224 30.1675 30.2775 30.3552 30.4252 30.5321 30.6862 30.9660 31.0882 31.1102 31.4791 31.5042 31.6121 31.8870 32.1156 32.1829 32.3453 32.6853 32.7919 32.9474 33.1215 33.2392 33.4255 33.4618 33.4763 33.6809 33.8373 34.0244 34.1209 34.2057 34.4893 34.5846 34.7693 34.8313 34.9005 35.1965 35.2869 35.4248 35.5609 35.7631 35.8189 35.9481 36.0552 36.2766 36.5297 36.6978 36.7787 36.9146 37.1217 37.2672 37.4407 37.6088 37.7300 37.9082 38.0199 38.2619 38.3398 38.4233 38.5643 38.7121 38.7479 38.9784 39.1133 39.2364 39.3054 39.4900 39.5917 39.8599 39.9872 40.0977 40.1609 40.3062 40.4137 40.6142 40.7283 40.7942 40.9091 41.1298 41.2153 41.3651 41.5641 41.7839 41.8164 41.9650 42.2204 42.3406 42.4071 42.7095 42.7596 43.1682 43.2137 43.4553 43.6908 43.7547 43.8546 43.9773 44.1226 44.2502 44.4107 44.5562 44.6439 44.8002 45.1594 45.3131 45.4004 45.6232 45.7865 45.8602 46.1000 46.1793 46.3639 46.4651 46.6335 46.9903 47.1984 47.2601 47.4192 47.6350 47.6678 47.9154 48.1913 48.2754 48.4319 48.6519 48.7357 48.8192 49.1235 49.2584 49.5249 49.6052 49.9319 50.1571 50.2416 50.4962 50.6157 50.9458 51.2290 51.3855 51.6505 51.7474 51.8109 52.2056 52.7388 52.7605 52.9987 53.1866 53.4336 53.8834 53.9574 54.5775 55.0589 55.2256 55.3539 55.6078 55.8196 56.0057 56.2553 56.3219 56.4711 56.6183 56.7793 57.0630 57.2771 57.3165 57.3693 57.6182 57.6717 57.8502 57.9672 58.1481 58.3596 58.7649 59.0494 59.2271 59.3850 59.5900 59.8184 60.2768 60.4375 60.6437 61.0907 61.3184 61.4482 61.7505 62.0860 62.3055 62.4621 62.7624 62.9199 63.2200 63.5862 63.6147 63.9000 64.2956 64.4855 64.6429 64.7495 64.9899 65.1061 65.2281 65.5909 65.7967 66.0657 66.1464 66.5403 66.9741 67.0712 67.1711 67.2291 67.3587 67.5235 67.5862 67.9420 68.0978 68.3986 68.4526 68.8734 69.1412 69.2717 69.6789 69.8008 69.9640 70.2302 70.5738 70.8413 70.8841 71.4192 71.7321 71.8860 72.0582 72.3061 72.5628 73.0064 73.1291 73.3750 73.6648 73.7109 73.9721 74.2757 74.5923 74.7014 75.1830 75.2892 75.3886 75.6027 75.6177 75.7041 76.0096 76.2363 76.3338 76.5976 76.7803 77.0549 77.1978 77.2784 77.5008 77.6170 77.7706 77.7941 78.1666 78.2689 78.5934 78.7203 78.8189 78.8539 78.9108 79.1186 79.2797 79.4741 79.5672 79.8078 79.8829 79.9986 80.1201 80.2166 80.4477 80.4767 80.5796 80.7815 80.9644 81.0778 81.3170 81.4105 81.7237 81.7998 81.8511 81.9701 82.1789 82.3176 82.5311 82.6064 82.7446 82.8694 82.9800 83.3326 83.4924 83.6135 83.7780 83.8591 84.1931 84.2107 84.3468 84.5119 84.5729 84.7101 84.9255 85.0117 85.0974 85.2481 85.2791 85.3423 85.4476 85.4742 85.5778 85.7257 85.7307 85.8342 85.9456 86.1375 86.2771 86.4838 86.7102 86.8237 86.9175 87.0533 87.2478 87.3520 87.6056 87.6216 87.8371 87.8773 87.9221 88.1053 88.1794 88.4414 88.5222 88.5966 88.6269 88.6995 88.8461 89.1222 89.3765 89.4009 89.5358 89.6473 89.8385 90.0417 90.2001 90.3160 90.4236 90.4837 90.7048 90.7872 91.0161 91.1330 91.2736 91.3030 91.4788 91.5715 91.7218 92.0483 92.0626 92.2286 92.5262 92.6135 92.9486 92.9613 93.0954 93.1619 93.4512 93.5665 93.6115 93.7899 93.8957 94.0895 94.2483 94.3432 94.5710 94.6763 94.8134 94.9107 95.0299 95.1110 95.1705 95.2272 95.4327 95.4978 95.7396 95.8652 96.1667 96.2617 96.6255 96.9751 97.0022 97.1178 97.1580 97.3069 97.5134 97.5895 97.7092 97.8801 97.9211 98.0124 98.2575 98.5001 98.5907 98.8479 99.0454 99.1905 99.2686 99.4234 99.5470 99.7128 99.7381 99.8677 100.0369 100.4034 100.6244 100.6733 100.7589 101.1610 101.2944 101.4409 101.5618 101.6767 101.8464 102.2075 102.3257 102.4016 102.6826 102.7984 103.0211 103.1522 103.3828 103.5105 103.7979 103.8725 103.9786 104.2261 104.3242 104.5576 104.6912 104.9756 105.0213 105.1836 105.4474 105.5852 105.7055 105.8113 105.9587 106.2098 106.2415 106.4075 106.4349 106.6471 106.8452 106.9526 107.1469 107.2435 107.2800 107.5080 107.5981 107.6509 108.0225 108.2631 108.3318 108.5147 108.7642 108.8142 108.8846 109.1214 109.2088 109.4806 109.5422 109.6115 109.8256 110.1605 110.2090 110.2960 110.5180 110.7159 110.9319 111.0581 111.1335 111.3503 111.4454 111.6940 111.7849 112.0653 112.1638 112.3803 112.4387 112.6068 112.7596 112.9843 113.3229 113.7234 113.7424 114.1841 114.2895 114.3885 114.6925 114.7961 114.8194 115.0131 115.1717 115.2376 115.3219 115.4613 115.8269 115.9940 116.0717 116.1943 116.6480 116.8695 116.9258 117.0591 117.1365 117.3434 117.4466 117.6774 117.7968 117.8748 118.0509 118.1366 118.2159 118.3524 118.4229 118.5084 118.6305 118.8934 118.9769 119.0523 119.0956 119.3324 119.4748 119.6775 119.7907 120.0094 120.4468 120.5613 120.6368 120.7138 120.8736 121.1829 121.2300 121.4815 121.5685 121.8452 122.1740 122.8313 122.8909 123.0601 123.5932 123.7507 124.3983 124.5731 124.6958 125.0125 125.1018 125.4316 126.0172 126.4909 126.6617 126.8647 127.1000 127.6529 127.7730 128.0440 128.1729 128.6023 128.8452 128.9475 129.1997 129.3527 129.5097 129.7553 129.9902 130.0905 130.4251 130.7321 131.0523 131.2710 131.4832 131.7681 131.8992 131.9298 131.9963 132.1384 132.2036 132.8362 133.1300 133.3742 133.4542 133.8193 134.1914 134.2624 134.6629 134.7388 135.1214 135.2851 135.6281 135.7852 136.1052 136.2184 136.6466 137.4433 137.5152 137.7970 138.1453 138.4254 138.5278 138.5648 138.7711 139.2836 139.4971 139.7033 140.1875 140.5803 141.2828 141.7009 141.8963 142.0690 142.3153 142.4226 142.8704 143.0113 143.5373 143.9302 144.1342 144.2650 144.7575 144.8793 145.0807 145.1091 145.5264 145.8788 146.2439 146.7130 146.8349 146.9643 147.4020 147.6096 147.7968 148.2211 148.4352 148.7183 148.9502 149.0975 149.1547 149.8025 150.0725 150.2474 150.6126 150.7743 151.1669 151.2494 151.3319 151.7624 152.0745 152.1670 152.3708 152.5995 152.7342 153.0316 153.1318 153.4807 154.0083 154.5128 154.8661 155.3685 155.6069 156.0901 156.8497 157.1737 157.4460 157.9251 158.4432 158.5737 158.8302 159.0379 159.3148 160.2983 160.7853 161.0936 162.3225 162.7537 164.6632 164.8234 166.1680 166.3964 167.9594 168.0967 168.4419 169.9029 171.2577 171.9163 172.6724 173.3565 174.7025 178.1728 178.5145 180.9956 181.5412 183.9355 184.9645 186.4094 187.4816 187.5603 188.5561 188.5929 188.7468 188.9405 188.9934 189.0725 189.2005 189.2350 189.3080 189.3613 189.4636 189.5219 189.5843 190.8362 191.3662 191.4568 192.4802 192.7064 193.3723 193.6255 193.6756 194.7305 195.4028 196.1216 196.6872 196.7850 197.3286 197.9308 198.8842 202.0781 202.6391 202.9691 203.2287 203.6690 204.7404 205.7020 206.6381 208.4361 209.5553 210.1225 215.3968 216.3530 228.1284 228.6808 228.9882 229.5114 230.5284 233.2803 233.7798 234.2564 235.7529 237.2109 239.1179 239.6399 241.0953 241.4787 242.2768 244.1084 244.5409 246.2895 247.0704 247.9178 248.5127 249.1844 251.1311 251.7627 252.3611 611.5939 619.0223 625.6216 629.3448 630.4352 631.6691 632.6220 634.5194 634.7688 635.3738 635.7114 636.8329 637.8157 639.6434 640.6174 641.4518 642.7144 645.0970 654.1258 659.3973 882.0355 902.3019 1202.0827 1208.3215 1559.6519 1560.3039 1562.5263 1565.4317 1566.7216</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="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">-0.196601 -0.171763 -0.173630 -0.173613 -0.197480 -0.252416 -0.454595 -0.161470 -0.163244 -0.088049 -0.198448 -0.170331 0.066001 0.247468 -0.081146 -0.090348 0.249005 0.315005 -0.048335 -0.093627 0.530258 0.022008 0.200318 -0.163567 -0.185524 -0.215620 -0.159538 -0.148212 -0.162463 0.094269 0.088691 0.095839 0.086793 0.094217 0.084019 0.079952 0.178438 0.131920 0.130377 0.150503 0.158226 0.137729 0.138984 0.156546 0.156058 0.157395</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">9.1966 9.1718 9.1736 9.1736 9.1975 8.2524 8.4546 7.1615 7.1632 6.0880 6.1984 6.1703 5.9340 5.7525 6.0811 6.0903 5.7510 5.6850 6.0483 6.0936 5.4697 5.9780 5.7997 6.1636 6.1855 6.2156 6.1595 6.1482 6.1625 0.9057 0.9113 0.9042 0.9132 0.9058 0.9160 0.9200 0.8216 0.8681 0.8696 0.8495 0.8418 0.8623 0.8610 0.8435 0.8439 0.8426</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 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="46">-0.1966 -0.1718 -0.1736 -0.1736 -0.1975 -0.2524 -0.4546 -0.1615 -0.1632 -0.0880 -0.1984 -0.1703 0.0660 0.2475 -0.0811 -0.0903 0.2490 0.3150 -0.0483 -0.0936 0.5303 0.0220 0.2003 -0.1636 -0.1855 -0.2156 -0.1595 -0.1482 -0.1625 0.0943 0.0887 0.0958 0.0868 0.0942 0.0840 0.0800 0.1784 0.1319 0.1304 0.1505 0.1582 0.1377 0.1390 0.1565 0.1561 0.1574</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.1115 1.1157 1.1323 1.1294 1.0991 1.9553 2.0407 2.9089 3.2570 3.8517 3.9311 3.8865 3.8948 3.9673 3.7843 3.7108 3.9215 4.1400 3.7204 3.9058 4.4454 3.5923 4.0174 3.9078 3.9639 3.9704 3.9015 3.8926 3.8964 1.0107 1.0159 1.0162 1.0172 1.0167 1.0042 0.9999 1.0284 1.0061 1.0067 1.0059 0.9947 1.0058 1.0091 0.9914 0.9913 0.9903</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.1115 1.1157 1.1323 1.1294 1.0991 1.9553 2.0407 2.9089 3.2570 3.8517 3.9311 3.8865 3.8948 3.9673 3.7843 3.7108 3.9215 4.1400 3.7204 3.9058 4.4454 3.5923 4.0174 3.9078 3.9639 3.9704 3.9015 3.8926 3.8964 1.0107 1.0159 1.0162 1.0172 1.0167 1.0042 0.9999 1.0284 1.0061 1.0067 1.0059 0.9947 1.0058 1.0091 0.9914 0.9913 0.9903</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">-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="48">1.0664 1.1189 1.1522 1.1244 1.0405 0.8653 0.9238 1.9240 1.8429 1.0993 1.1576 0.9446 0.9394 0.9328 0.9684 0.9992 0.9408 1.0061 1.0054 1.0069 1.0044 0.9852 0.9754 0.9294 1.2821 1.3913 1.4277 1.0128 1.4074 0.9717 0.8673 0.9715 0.9885 1.3813 0.9692 1.3623 1.3494 1.4335 0.9730 1.4380 0.9892 1.4500 0.9903 1.4133 0.9821 1.3969 0.9821 0.9794</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 16 1 20 2 20 3 20 4 22 5 7 5 12 6 17 7 13 8 13 8 17 8 36 9 10 9 11 9 12 9 29 10 11 10 30 10 31 11 32 11 33 12 34 12 35 13 14 14 15 14 16 15 19 15 20 16 22 17 18 18 21 18 37 18 38 19 23 19 39 21 24 21 25 22 23 23 40 24 26 24 41 25 27 25 42 26 28 26 43 27 28 27 44 28 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.021614013</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1531.693068313831</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-33.15190 32.07289 -1.07901 -4.28814 3.29451 -0.99363 14.54443 -14.84773 -0.30330</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.49785</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.80723</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
