<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <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="1.304924"
                        y3="0.724665"
                        z3="1.910672"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.072819"
                        y3="-0.978123"
                        z3="-2.831743"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.051526"
                        y3="-1.750361"
                        z3="-3.177896"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.660296"
                        y3="-2.862881"
                        z3="-1.982113"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.939035"
                        y3="1.033869"
                        z3="2.310573"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.605197"
                        y3="-1.764796"
                        z3="0.153635"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.984974"
                        y3="1.953481"
                        z3="-1.263768"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.240201"
                        y3="-1.701994"
                        z3="0.240006"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.590336"
                        y3="0.445288"
                        z3="-0.612678"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.548576"
                        y3="-2.427936"
                        z3="2.30442"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.829557"
                        y3="-1.392277"
                        z3="3.108844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.196633"
                        y3="-1.104303"
                        z3="2.56342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.114375"
                        y3="-2.838978"
                        z3="0.920885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.210239"
                        y3="-0.591453"
                        z3="-0.185843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.680628"
                        y3="-0.420232"
                        z3="-0.095633"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.586137"
                        y3="-0.916499"
                        z3="-1.031013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.163053"
                        y3="0.234483"
                        z3="1.018349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.171311"
                        y3="1.659048"
                        z3="-1.097509"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.311042"
                        y3="2.606748"
                        z3="-1.447346"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.947317"
                        y3="-0.747627"
                        z3="-0.826692"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.090058"
                        y3="-1.630172"
                        z3="-2.257473"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.537237"
                        y3="2.461162"
                        z3="-0.589949"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.519934"
                        y3="0.400501"
                        z3="1.220469"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.418145"
                        y3="-0.090353"
                        z3="0.299119"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.702234"
                        y3="1.889321"
                        z3="-1.089875"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.506734"
                        y3="2.859333"
                        z3="0.745494"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.814612"
                        y3="1.716134"
                        z3="-0.276439"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.614232"
                        y3="2.688709"
                        z3="1.558522"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.772527"
                        y3="2.116041"
                        z3="1.049163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.946506"
                        y3="-3.268474"
                        z3="2.865453"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.98487"
                        y3="-0.876239"
                        z3="2.67322"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.728491"
                        y3="-1.563543"
                        z3="4.1726"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.2760"
                        y3="-0.398057"
                        z3="1.746484"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03037"
                        y3="-1.068263"
                        z3="3.252537"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.974633"
                        y3="-3.220949"
                        z3="0.365219"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.364616"
                        y3="-3.632574"
                        z3="0.970719"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.58293"
                        y3="0.295425"
                        z3="-0.498602"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.560146"
                        y3="2.435471"
                        z3="-2.499133"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.906092"
                        y3="3.61776"
                        z3="-1.390948"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.661695"
                        y3="-1.121036"
                        z3="-1.54525"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.478587"
                        y3="0.045661"
                        z3="0.460465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.742103"
                        y3="1.574816"
                        z3="-2.126343"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.604424"
                        y3="3.30042"
                        z3="1.15275"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.712301"
                        y3="1.268343"
                        z3="-0.681829"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.57282"
                        y3="2.996896"
                        z3="2.594726"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.635969"
                        y3="1.979436"
                        z3="1.686562"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a25" 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 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a29" 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:1.3049,.7247,1.9107;1.0728,-.9781,-2.8317;3.0515,-1.7504,-3.1779;1.6603,-2.8629,-1.9821;3.939,1.0339,2.3106;-1.6052,-1.7648,.1536;.985,1.9535,-1.2638;-.2402,-1.702,.24;-.5903,.4453,-.6127;-2.5486,-2.4279,2.3044;-1.8296,-1.3923,3.1088;-3.1966,-1.1043,2.5634;-2.1144,-2.839,.9209;.2102,-.5915,-.1858;1.6806,-.4202,-.0956;2.5861,-.9165,-1.031;2.1631,.2345,1.0183;-.1713,1.659,-1.0975;-1.311,2.6067,-1.4473;3.9473,-.7476,-.8267;2.0901,-1.6302,-2.2575;-2.5372,2.4612,-.5899;3.5199,.4005,1.2205;4.4181,-.0904,.2991;-3.7022,1.8893,-1.0899;-2.5067,2.8593,.7455;-4.8146,1.7161,-.2764;-3.6142,2.6887,1.5585;-4.7725,2.116,1.0492;-2.9465,-3.2685,2.8655;-.9849,-.8762,2.6732;-1.7285,-1.5635,4.1726;-3.276,-.3981,1.7465;-4.0304,-1.0683,3.2525;-2.9746,-3.2209,.3652;-1.3646,-3.6326,.9707;-1.5829,.2954,-.4986;-1.5601,2.4355,-2.4991;-.9061,3.6178,-1.3909;4.6617,-1.121,-1.5453;5.4786,.0457,.4605;-3.7421,1.5748,-2.1263;-1.6044,3.3004,1.1527;-5.7123,1.2683,-.6818;-3.5728,2.9969,2.5947;-5.636,1.9794,1.6866;</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">2977.3194407426 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">6.792e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.293 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">0.261 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.559 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="1.3049235"
                                 y3="0.72466517"
                                 z3="1.91067231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.07281903"
                                 y3="-0.97812313"
                                 z3="-2.83174349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.051526"
                                 y3="-1.75036066"
                                 z3="-3.1778963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.66029578"
                                 y3="-2.86288082"
                                 z3="-1.98211325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.9390352"
                                 y3="1.03386856"
                                 z3="2.31057319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.60519656"
                                 y3="-1.76479646"
                                 z3="0.15363487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.98497369"
                                 y3="1.95348134"
                                 z3="-1.263768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.24020108"
                                 y3="-1.70199352"
                                 z3="0.24000606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.59033593"
                                 y3="0.44528767"
                                 z3="-0.61267773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.54857611"
                                 y3="-2.42793563"
                                 z3="2.30442031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.82955701"
                                 y3="-1.39227689"
                                 z3="3.108844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.19663288"
                                 y3="-1.10430327"
                                 z3="2.56341952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.11437527"
                                 y3="-2.83897786"
                                 z3="0.92088517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.21023929"
                                 y3="-0.5914526"
                                 z3="-0.18584296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.680628"
                                 y3="-0.42023171"
                                 z3="-0.09563275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5861368"
                                 y3="-0.91649874"
                                 z3="-1.03101269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.16305252"
                                 y3="0.2344832"
                                 z3="1.01834923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.17131099"
                                 y3="1.659048"
                                 z3="-1.09750875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.31104167"
                                 y3="2.60674792"
                                 z3="-1.4473455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.94731723"
                                 y3="-0.74762735"
                                 z3="-0.82669205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.09005832"
                                 y3="-1.6301722"
                                 z3="-2.25747265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.53723662"
                                 y3="2.46116236"
                                 z3="-0.58994879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.51993354"
                                 y3="0.40050145"
                                 z3="1.22046906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.41814544"
                                 y3="-0.09035253"
                                 z3="0.29911855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.70223444"
                                 y3="1.88932077"
                                 z3="-1.08987499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.50673432"
                                 y3="2.85933263"
                                 z3="0.74549383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.81461235"
                                 y3="1.71613441"
                                 z3="-0.27643883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.61423192"
                                 y3="2.68870886"
                                 z3="1.55852228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.77252691"
                                 y3="2.11604141"
                                 z3="1.04916327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.94650619"
                                 y3="-3.26847423"
                                 z3="2.86545347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.98486995"
                                 y3="-0.8762387"
                                 z3="2.67322041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.72849102"
                                 y3="-1.56354296"
                                 z3="4.17260027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.27599972"
                                 y3="-0.39805742"
                                 z3="1.74648399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.03036995"
                                 y3="-1.06826325"
                                 z3="3.25253703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.97463307"
                                 y3="-3.22094945"
                                 z3="0.36521855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.36461639"
                                 y3="-3.63257415"
                                 z3="0.97071852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.58293029"
                                 y3="0.29542496"
                                 z3="-0.49860181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.56014585"
                                 y3="2.43547131"
                                 z3="-2.49913332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.90609165"
                                 y3="3.61775977"
                                 z3="-1.39094821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.66169541"
                                 y3="-1.12103603"
                                 z3="-1.54524953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.47858716"
                                 y3="0.04566084"
                                 z3="0.46046507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.74210318"
                                 y3="1.57481552"
                                 z3="-2.12634268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.60442404"
                                 y3="3.30042029"
                                 z3="1.1527497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.71230084"
                                 y3="1.2683428"
                                 z3="-0.68182948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.57282023"
                                 y3="2.99689641"
                                 z3="2.59472594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.63596878"
                                 y3="1.97943606"
                                 z3="1.68656246">
                              <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 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a25" 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 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a29" 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:1.3049,.7247,1.9107;1.0728,-.9781,-2.8317;3.0515,-1.7504,-3.1779;1.6603,-2.8629,-1.9821;3.939,1.0339,2.3106;-1.6052,-1.7648,.1536;.985,1.9535,-1.2638;-.2402,-1.702,.24;-.5903,.4453,-.6127;-2.5486,-2.4279,2.3044;-1.8296,-1.3923,3.1088;-3.1966,-1.1043,2.5634;-2.1144,-2.839,.9209;.2102,-.5915,-.1858;1.6806,-.4202,-.0956;2.5861,-.9165,-1.031;2.1631,.2345,1.0183;-.1713,1.659,-1.0975;-1.311,2.6067,-1.4473;3.9473,-.7476,-.8267;2.0901,-1.6302,-2.2575;-2.5372,2.4612,-.5899;3.5199,.4005,1.2205;4.4181,-.0904,.2991;-3.7022,1.8893,-1.0899;-2.5067,2.8593,.7455;-4.8146,1.7161,-.2764;-3.6142,2.6887,1.5585;-4.7725,2.116,1.0492;-2.9465,-3.2685,2.8655;-.9849,-.8762,2.6732;-1.7285,-1.5635,4.1726;-3.276,-.3981,1.7465;-4.0304,-1.0683,3.2525;-2.9746,-3.2209,.3652;-1.3646,-3.6326,.9707;-1.5829,.2954,-.4986;-1.5601,2.4355,-2.4991;-.9061,3.6178,-1.3909;4.6617,-1.121,-1.5452;5.4786,.0457,.4605;-3.7421,1.5748,-2.1263;-1.6044,3.3004,1.1527;-5.7123,1.2683,-.6818;-3.5728,2.9969,2.5947;-5.636,1.9794,1.6866;</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>
               </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="1.304924"
                        y3="0.724665"
                        z3="1.910672"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.072819"
                        y3="-0.978123"
                        z3="-2.831743"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.051526"
                        y3="-1.750361"
                        z3="-3.177896"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.660296"
                        y3="-2.862881"
                        z3="-1.982113"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.939035"
                        y3="1.033869"
                        z3="2.310573"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.605197"
                        y3="-1.764796"
                        z3="0.153635"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.984974"
                        y3="1.953481"
                        z3="-1.263768"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.240201"
                        y3="-1.701994"
                        z3="0.240006"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.590336"
                        y3="0.445288"
                        z3="-0.612678"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.548576"
                        y3="-2.427936"
                        z3="2.30442"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.829557"
                        y3="-1.392277"
                        z3="3.108844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.196633"
                        y3="-1.104303"
                        z3="2.56342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.114375"
                        y3="-2.838978"
                        z3="0.920885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.210239"
                        y3="-0.591453"
                        z3="-0.185843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.680628"
                        y3="-0.420232"
                        z3="-0.095633"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.586137"
                        y3="-0.916499"
                        z3="-1.031013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.163053"
                        y3="0.234483"
                        z3="1.018349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.171311"
                        y3="1.659048"
                        z3="-1.097509"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.311042"
                        y3="2.606748"
                        z3="-1.447346"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.947317"
                        y3="-0.747627"
                        z3="-0.826692"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.090058"
                        y3="-1.630172"
                        z3="-2.257473"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.537237"
                        y3="2.461162"
                        z3="-0.589949"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.519934"
                        y3="0.400501"
                        z3="1.220469"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.418145"
                        y3="-0.090353"
                        z3="0.299119"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.702234"
                        y3="1.889321"
                        z3="-1.089875"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.506734"
                        y3="2.859333"
                        z3="0.745494"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.814612"
                        y3="1.716134"
                        z3="-0.276439"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.614232"
                        y3="2.688709"
                        z3="1.558522"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.772527"
                        y3="2.116041"
                        z3="1.049163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.946506"
                        y3="-3.268474"
                        z3="2.865453"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.98487"
                        y3="-0.876239"
                        z3="2.67322"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.728491"
                        y3="-1.563543"
                        z3="4.1726"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.2760"
                        y3="-0.398057"
                        z3="1.746484"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03037"
                        y3="-1.068263"
                        z3="3.252537"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.974633"
                        y3="-3.220949"
                        z3="0.365219"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.364616"
                        y3="-3.632574"
                        z3="0.970719"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.58293"
                        y3="0.295425"
                        z3="-0.498602"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.560146"
                        y3="2.435471"
                        z3="-2.499133"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.906092"
                        y3="3.61776"
                        z3="-1.390948"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.661695"
                        y3="-1.121036"
                        z3="-1.54525"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.478587"
                        y3="0.045661"
                        z3="0.460465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.742103"
                        y3="1.574816"
                        z3="-2.126343"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.604424"
                        y3="3.30042"
                        z3="1.15275"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.712301"
                        y3="1.268343"
                        z3="-0.681829"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.57282"
                        y3="2.996896"
                        z3="2.594726"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.635969"
                        y3="1.979436"
                        z3="1.686562"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a25" 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 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a29" 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:1.3049,.7247,1.9107;1.0728,-.9781,-2.8317;3.0515,-1.7504,-3.1779;1.6603,-2.8629,-1.9821;3.939,1.0339,2.3106;-1.6052,-1.7648,.1536;.985,1.9535,-1.2638;-.2402,-1.702,.24;-.5903,.4453,-.6127;-2.5486,-2.4279,2.3044;-1.8296,-1.3923,3.1088;-3.1966,-1.1043,2.5634;-2.1144,-2.839,.9209;.2102,-.5915,-.1858;1.6806,-.4202,-.0956;2.5861,-.9165,-1.031;2.1631,.2345,1.0183;-.1713,1.659,-1.0975;-1.311,2.6067,-1.4473;3.9473,-.7476,-.8267;2.0901,-1.6302,-2.2575;-2.5372,2.4612,-.5899;3.5199,.4005,1.2205;4.4181,-.0904,.2991;-3.7022,1.8893,-1.0899;-2.5067,2.8593,.7455;-4.8146,1.7161,-.2764;-3.6142,2.6887,1.5585;-4.7725,2.116,1.0492;-2.9465,-3.2685,2.8655;-.9849,-.8762,2.6732;-1.7285,-1.5635,4.1726;-3.276,-.3981,1.7465;-4.0304,-1.0683,3.2525;-2.9746,-3.2209,.3652;-1.3646,-3.6326,.9707;-1.5829,.2954,-.4986;-1.5601,2.4355,-2.4991;-.9061,3.6178,-1.3909;4.6617,-1.121,-1.5453;5.4786,.0457,.4605;-3.7421,1.5748,-2.1263;-1.6044,3.3004,1.1527;-5.7123,1.2683,-.6818;-3.5728,2.9969,2.5947;-5.636,1.9794,1.6866;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1531.64449732</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2977.31944074</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4508.96393806</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8023.81888178</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3514.85494372</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3057.47403405</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1525.82953673</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00381102</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">106.000103656391</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">106.000103656391</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">212.000207312782</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.193725003840</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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80.9193 81.0309 81.2094 81.3314 81.5554 81.6702 81.8549 81.9072 82.2052 82.4487 82.4956 82.5840 82.9220 83.0020 83.0898 83.2792 83.3663 83.6046 83.6660 83.7263 83.8548 84.1810 84.3452 84.5000 84.6800 84.8617 85.0110 85.1157 85.1654 85.2054 85.3560 85.4097 85.5410 85.6285 85.6822 85.9060 85.9351 86.1150 86.2901 86.3355 86.4666 86.6224 86.8000 86.8611 86.9797 87.0095 87.3098 87.4493 87.5752 87.6733 87.6971 87.8431 88.0025 88.3116 88.3951 88.4552 88.6645 88.7276 88.9456 89.0029 89.2014 89.2247 89.3456 89.5055 89.5484 89.5750 89.7409 89.9924 90.1660 90.2566 90.3384 90.5244 90.7128 90.9373 91.0248 91.1316 91.1987 91.5014 91.6018 91.6939 91.8310 91.9746 92.1977 92.2810 92.4205 92.5577 92.5952 92.8114 92.9826 93.1644 93.2911 93.4177 93.5941 93.6563 93.7414 93.7894 94.1141 94.2212 94.4270 94.4800 94.5928 94.6556 94.8605 95.0096 95.1767 95.3113 95.4856 95.5346 95.7243 95.7736 96.0100 96.2162 96.5001 96.7941 96.9027 96.9295 97.0506 97.3183 97.4439 97.6094 97.6489 97.7431 97.9105 98.1015 98.2070 98.3331 98.4649 98.6804 98.9353 98.9713 99.2090 99.3285 99.5149 99.7578 99.8205 99.8911 100.1066 100.3663 100.5670 100.7354 100.7701 101.0078 101.2286 101.3482 101.4974 101.7093 101.8747 102.0718 102.1100 102.3390 102.4681 102.6976 102.8392 103.0615 103.2085 103.4743 103.5805 103.6178 103.8462 104.0541 104.1770 104.2978 104.6332 104.9516 105.0463 105.1824 105.2993 105.3568 105.3977 105.4859 105.5800 105.7286 106.0280 106.3413 106.5065 106.6347 106.7595 106.8341 107.1334 107.3015 107.4028 107.4718 107.5814 107.6419 107.9951 108.1507 108.2799 108.3711 108.6179 108.7332 108.8473 109.1469 109.1777 109.4003 109.4848 109.6287 109.8062 109.9131 110.0846 110.2156 110.4458 110.5702 110.7998 110.8189 111.1729 111.4573 111.6883 111.8148 111.8581 112.1015 112.2711 112.3720 112.5708 112.8674 113.0048 113.1265 113.2176 113.3653 113.7207 113.7791 113.9980 114.0411 114.4174 114.5616 114.7888 114.9395 115.2037 115.2869 115.3621 115.7243 115.7912 116.1839 116.3145 116.5847 116.7069 116.7669 116.9634 117.1240 117.1291 117.3535 117.4156 117.5367 117.6056 117.7084 117.9297 118.0123 118.1134 118.1750 118.2277 118.3903 118.4695 118.6026 118.7102 119.0637 119.1955 119.3213 119.4338 119.5559 119.8005 119.8517 119.9782 120.0998 120.3517 120.5418 120.5668 120.8075 121.1548 121.2772 121.6303 122.0459 122.1482 122.6930 122.7355 123.0532 123.2425 123.5029 123.7913 124.2050 124.7158 124.8393 125.0721 125.2863 125.6572 126.0037 126.6110 126.8447 126.9611 127.3147 127.5115 127.7701 128.1051 128.5488 128.6949 128.8089 128.9341 129.2088 129.3563 129.4169 129.8630 129.9765 130.5959 130.9449 131.1043 131.1870 131.3339 131.6061 131.7960 131.9004 131.9782 132.1284 132.2548 132.5058 132.7397 132.8205 133.1560 133.3759 133.6011 134.2618 134.3036 134.4498 134.7944 135.0960 135.2851 135.7254 135.8914 136.4662 136.6693 136.7897 137.7783 137.9133 138.2147 138.2334 138.6079 138.9252 139.0851 139.2941 139.4044 139.7634 140.2041 140.9687 141.3568 141.4066 141.6195 141.8099 142.1590 142.3231 142.4712 142.6248 142.9228 143.6195 143.7644 144.1448 144.3929 144.5150 144.5864 145.2166 145.5294 145.7434 146.1752 146.2848 146.8884 147.0144 147.3231 147.6801 147.7243 147.9308 148.2728 148.4751 148.8044 148.8627 149.2378 149.3358 149.6532 149.8223 150.4532 150.7470 150.8265 151.0032 151.2053 151.5028 151.9077 152.1280 152.2123 152.7283 152.9061 153.1143 153.8294 153.9308 154.2507 154.4817 154.8776 154.9321 155.2630 155.5132 155.8892 157.3223 157.3934 157.6870 158.1891 158.5037 158.6282 158.7384 159.1098 159.3084 160.2620 160.7120 161.1856 161.6116 162.2960 164.5912 165.2508 165.9964 166.9452 167.7181 168.1728 168.6509 171.2622 171.7814 172.1246 172.7142 172.8726 175.8789 178.4041 178.8734 181.7461 182.8246 184.4690 184.7512 185.8507 187.7483 188.6126 188.7859 188.9108 189.0427 189.0586 189.0939 189.2769 189.3360 189.4063 189.4698 189.5799 189.6223 189.6957 189.8709 191.4674 191.4983 192.7367 192.8926 193.3862 193.5977 193.7747 194.1840 195.0221 195.6171 196.1309 196.8793 197.1141 197.4889 198.0880 199.3580 202.2227 202.9486 203.4125 203.5383 204.1190 204.8991 205.7742 207.0990 208.6045 209.7555 210.4372 215.0736 216.5419 228.4513 228.9888 229.1708 229.6355 230.6722 233.3037 233.9844 234.8601 236.1108 237.6891 239.4325 239.8049 241.4751 241.9809 242.5093 244.4212 244.7911 246.4816 247.2680 247.7098 248.4132 248.9578 251.1681 252.1906 252.5540 612.7128 621.6788 626.0084 629.5865 631.4937 632.0746 632.6515 634.4417 634.6984 635.3011 635.9210 637.0468 638.1466 639.8110 641.1823 641.4166 643.2349 645.7315 654.4391 659.1632 883.5957 902.9369 1201.0079 1209.1004 1559.2492 1560.7530 1561.9979 1566.1033 1568.0976</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">-0.194764 -0.169884 -0.172774 -0.157572 -0.183175 -0.245462 -0.363252 -0.131843 -0.167712 -0.067292 -0.151697 -0.128067 0.064608 0.210707 -0.041936 -0.114341 0.254961 0.312470 -0.113651 -0.070237 0.528283 -0.018802 0.173363 -0.158938 -0.175834 -0.153933 -0.077849 -0.098697 -0.158776 0.062263 0.082430 0.075614 0.036846 0.073752 0.083041 0.085203 0.171962 0.098804 0.117083 0.131860 0.128081 0.117760 0.121542 0.128937 0.129486 0.127435</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">9.1948 9.1699 9.1728 9.1576 9.1832 8.2455 8.3633 7.1318 7.1677 6.0673 6.1517 6.1281 5.9354 5.7893 6.0419 6.1143 5.7450 5.6875 6.1137 6.0702 5.4717 6.0188 5.8266 6.1589 6.1758 6.1539 6.0778 6.0987 6.1588 0.9377 0.9176 0.9244 0.9632 0.9262 0.9170 0.9148 0.8280 0.9012 0.8829 0.8681 0.8719 0.8822 0.8785 0.8711 0.8705 0.8726</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">-0.1948 -0.1699 -0.1728 -0.1576 -0.1832 -0.2455 -0.3633 -0.1318 -0.1677 -0.0673 -0.1517 -0.1281 0.0646 0.2107 -0.0419 -0.1143 0.2550 0.3125 -0.1137 -0.0702 0.5283 -0.0188 0.1734 -0.1589 -0.1758 -0.1539 -0.0778 -0.0987 -0.1588 0.0623 0.0824 0.0756 0.0368 0.0738 0.0830 0.0852 0.1720 0.0988 0.1171 0.1319 0.1281 0.1178 0.1215 0.1289 0.1295 0.1274</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.1085 1.1325 1.1303 1.1459 1.1197 1.9602 2.1403 2.8779 3.2450 3.8462 3.9167 3.8827 3.9147 3.9159 3.8458 3.8319 3.8517 4.1410 3.8149 3.9047 4.4667 3.6712 4.1039 3.9341 3.9683 4.0026 3.9017 3.8907 3.9418 1.0168 1.0331 1.0232 1.0370 1.0216 0.9942 1.0181 1.0400 1.0082 1.0181 1.0133 1.0058 1.0108 1.0095 0.9991 1.0003 1.0019</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.1085 1.1325 1.1303 1.1459 1.1197 1.9602 2.1403 2.8779 3.2450 3.8462 3.9167 3.8827 3.9147 3.9159 3.8458 3.8319 3.8517 4.1410 3.8149 3.9047 4.4667 3.6712 4.1039 3.9341 3.9683 4.0026 3.9017 3.8907 3.9418 1.0168 1.0331 1.0232 1.0370 1.0216 0.9942 1.0181 1.0400 1.0082 1.0181 1.0133 1.0058 1.0108 1.0095 0.9991 1.0003 1.0019</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">1.0083 1.1161 1.1423 1.1519 1.0787 0.8526 0.9361 1.9982 1.8321 1.0996 1.1272 0.9408 0.9483 0.9514 0.9571 1.0064 0.9236 1.0016 1.0110 1.0004 1.0075 0.9860 0.9980 0.9120 1.3115 1.3685 1.4431 1.0156 1.4246 0.9607 0.8646 0.9949 1.0098 1.3906 0.9496 1.3810 1.3881 1.4545 0.9719 1.4313 0.9850 1.4524 0.9804 1.4223 0.9775 1.3869 0.9821 0.9888</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">-0.026236355</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1531.670733674467</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-39.93443 38.84566 -1.08877 5.96663 -5.82514 0.14149 16.14832 -15.77245 0.37587</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.16048</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.94972</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
