<?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="2.339081"
                        y3="1.171078"
                        z3="2.095568"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.6121"
                        y3="-0.785759"
                        z3="-2.222069"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.335699"
                        y3="-1.784616"
                        z3="-3.031818"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.246956"
                        y3="-2.677571"
                        z3="-1.415909"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.000298"
                        y3="1.179708"
                        z3="1.723766"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.179789"
                        y3="-1.215662"
                        z3="1.303904"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.184664"
                        y3="2.323634"
                        z3="-0.764273"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.155102"
                        y3="-1.267886"
                        z3="1.018048"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.257972"
                        y3="0.902017"
                        z3="0.270669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.094913"
                        y3="-2.358127"
                        z3="2.039868"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.143661"
                        y3="-2.150156"
                        z3="0.992352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.064285"
                        y3="-3.454975"
                        z3="1.719213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.666706"
                        y3="-2.50722"
                        z3="1.624702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.565855"
                        y3="-0.179597"
                        z3="0.502704"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.014209"
                        y3="-0.132616"
                        z3="0.180066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.569357"
                        y3="-0.790116"
                        z3="-0.917242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.85426"
                        y3="0.531222"
                        z3="1.051092"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.073775"
                        y3="2.062813"
                        z3="-0.37725"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.081289"
                        y3="3.045337"
                        z3="-0.535191"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.942707"
                        y3="-0.776884"
                        z3="-1.110222"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.687119"
                        y3="-1.513288"
                        z3="-1.895059"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.462028"
                        y3="2.453278"
                        z3="-0.50886"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.22321"
                        y3="0.540298"
                        z3="0.856485"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.773542"
                        y3="-0.114663"
                        z3="-0.222311"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.282274"
                        y3="2.586418"
                        z3="0.606831"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.934985"
                        y3="1.73029"
                        z3="-1.602466"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.547631"
                        y3="2.016011"
                        z3="0.630895"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.197096"
                        y3="1.160629"
                        z3="-1.582009"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.007979"
                        y3="1.302879"
                        z3="-0.464049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.243207"
                        y3="-1.843354"
                        z3="2.98327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.825892"
                        y3="-2.115275"
                        z3="-0.042471"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.961264"
                        y3="-1.479118"
                        z3="1.219378"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.699055"
                        y3="-4.320749"
                        z3="1.180308"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.827065"
                        y3="-3.688308"
                        z3="2.450205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.58535"
                        y3="-3.165959"
                        z3="0.752318"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.063003"
                        y3="-2.94324"
                        z3="2.426164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.227103"
                        y3="0.756007"
                        z3="0.518695"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.904022"
                        y3="3.580024"
                        z3="-1.469388"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.971324"
                        y3="3.788149"
                        z3="0.260546"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.383703"
                        y3="-1.278482"
                        z3="-1.958375"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.844969"
                        y3="-0.100539"
                        z3="-0.366236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.93104"
                        y3="3.145977"
                        z3="1.465772"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.30701"
                        y3="1.613333"
                        z3="-2.477885"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.173666"
                        y3="2.133141"
                        z3="1.505638"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.550701"
                        y3="0.605361"
                        z3="-2.440711"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.995248"
                        y3="0.860175"
                        z3="-0.449587"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" 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 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 a38" order="S"/>
                  <bond atomRefs2="a19 a22" 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 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a28" 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:2.3391,1.1711,2.0956;.6121,-.7858,-2.2221;2.3357,-1.7846,-3.0318;1.247,-2.6776,-1.4159;5.0003,1.1797,1.7238;-1.1798,-1.2157,1.3039;1.1847,2.3236,-.7643;.1551,-1.2679,1.018;-.258,.902,.2707;-3.0949,-2.3581,2.0399;-4.1437,-2.1502,.9924;-4.0643,-3.455,1.7192;-1.6667,-2.5072,1.6247;.5659,-.1796,.5027;2.0142,-.1326,.1801;2.5694,-.7901,-.9172;2.8543,.5312,1.0511;.0738,2.0628,-.3772;-1.0813,3.0453,-.5352;3.9427,-.7769,-1.1102;1.6871,-1.5133,-1.8951;-2.462,2.4533,-.5089;4.2232,.5403,.8565;4.7735,-.1147,-.2223;-3.2823,2.5864,.6068;-2.935,1.7303,-1.6025;-4.5476,2.016,.6309;-4.1971,1.1606,-1.582;-5.008,1.3029,-.464;-3.2432,-1.8434,2.9833;-3.8259,-2.1153,-.0425;-4.9613,-1.4791,1.2194;-3.6991,-4.3207,1.1803;-4.8271,-3.6883,2.4502;-1.5854,-3.166,.7523;-1.063,-2.9432,2.4262;-1.2271,.756,.5187;-.904,3.58,-1.4694;-.9713,3.7881,.2605;4.3837,-1.2785,-1.9584;5.845,-.1005,-.3662;-2.931,3.146,1.4658;-2.307,1.6133,-2.4779;-5.1737,2.1331,1.5056;-4.5507,.6054,-2.4407;-5.9952,.8602,-.4496;</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">2937.1965045186 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">1</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">6.750e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.298 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">0.567 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.871 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="2.33908142"
                                 y3="1.17107782"
                                 z3="2.09556771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.61209971"
                                 y3="-0.78575941"
                                 z3="-2.22206933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.33569888"
                                 y3="-1.78461613"
                                 z3="-3.03181801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.24695555"
                                 y3="-2.67757132"
                                 z3="-1.41590923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.00029807"
                                 y3="1.17970791"
                                 z3="1.72376562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.17978914"
                                 y3="-1.21566182"
                                 z3="1.30390413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.18466384"
                                 y3="2.32363351"
                                 z3="-0.7642729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.15510218"
                                 y3="-1.26788629"
                                 z3="1.0180476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.25797222"
                                 y3="0.90201671"
                                 z3="0.27066888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.09491257"
                                 y3="-2.35812706"
                                 z3="2.03986816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.14366149"
                                 y3="-2.15015646"
                                 z3="0.9923522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.06428492"
                                 y3="-3.45497468"
                                 z3="1.71921336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.66670557"
                                 y3="-2.50722021"
                                 z3="1.62470237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.56585477"
                                 y3="-0.17959697"
                                 z3="0.50270435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.01420935"
                                 y3="-0.13261552"
                                 z3="0.18006583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.56935713"
                                 y3="-0.79011595"
                                 z3="-0.91724179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.85426023"
                                 y3="0.53122184"
                                 z3="1.05109243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.07377536"
                                 y3="2.06281293"
                                 z3="-0.37724966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.08128917"
                                 y3="3.04533694"
                                 z3="-0.53519067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.94270704"
                                 y3="-0.77688378"
                                 z3="-1.11022231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.68711873"
                                 y3="-1.51328842"
                                 z3="-1.89505864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.46202779"
                                 y3="2.45327839"
                                 z3="-0.50885983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.22320951"
                                 y3="0.54029817"
                                 z3="0.85648512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.77354219"
                                 y3="-0.11466278"
                                 z3="-0.22231119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.28227358"
                                 y3="2.58641837"
                                 z3="0.60683077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.93498459"
                                 y3="1.73029044"
                                 z3="-1.60246594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.54763117"
                                 y3="2.01601082"
                                 z3="0.63089505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.1970961"
                                 y3="1.16062904"
                                 z3="-1.58200946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.00797898"
                                 y3="1.30287948"
                                 z3="-0.46404858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.24320656"
                                 y3="-1.84335407"
                                 z3="2.98326958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.8258925"
                                 y3="-2.11527543"
                                 z3="-0.0424715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.96126393"
                                 y3="-1.47911842"
                                 z3="1.2193783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.6990552"
                                 y3="-4.3207492"
                                 z3="1.1803077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.82706539"
                                 y3="-3.68830814"
                                 z3="2.45020455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.58534977"
                                 y3="-3.16595928"
                                 z3="0.75231756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.06300303"
                                 y3="-2.94323979"
                                 z3="2.42616377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.2271033"
                                 y3="0.75600699"
                                 z3="0.51869489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.90402229"
                                 y3="3.58002362"
                                 z3="-1.46938809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.97132365"
                                 y3="3.78814915"
                                 z3="0.26054584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.38370267"
                                 y3="-1.27848206"
                                 z3="-1.95837474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.84496924"
                                 y3="-0.10053898"
                                 z3="-0.36623583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.93103974"
                                 y3="3.14597706"
                                 z3="1.46577194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.30701001"
                                 y3="1.61333319"
                                 z3="-2.47788468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.17366574"
                                 y3="2.13314109"
                                 z3="1.50563849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.55070082"
                                 y3="0.60536108"
                                 z3="-2.44071118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.99524843"
                                 y3="0.86017539"
                                 z3="-0.44958699">
                              <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 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" 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 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 a38" order="S"/>
                           <bond atomRefs2="a19 a22" 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 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a28" 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:2.3391,1.1711,2.0956;.6121,-.7858,-2.2221;2.3357,-1.7846,-3.0318;1.247,-2.6776,-1.4159;5.0003,1.1797,1.7238;-1.1798,-1.2157,1.3039;1.1847,2.3236,-.7643;.1551,-1.2679,1.018;-.258,.902,.2707;-3.0949,-2.3581,2.0399;-4.1437,-2.1502,.9924;-4.0643,-3.455,1.7192;-1.6667,-2.5072,1.6247;.5659,-.1796,.5027;2.0142,-.1326,.1801;2.5694,-.7901,-.9172;2.8543,.5312,1.0511;.0738,2.0628,-.3772;-1.0813,3.0453,-.5352;3.9427,-.7769,-1.1102;1.6871,-1.5133,-1.8951;-2.462,2.4533,-.5089;4.2232,.5403,.8565;4.7735,-.1147,-.2223;-3.2823,2.5864,.6068;-2.935,1.7303,-1.6025;-4.5476,2.016,.6309;-4.1971,1.1606,-1.582;-5.008,1.3029,-.464;-3.2432,-1.8434,2.9833;-3.8259,-2.1153,-.0425;-4.9613,-1.4791,1.2194;-3.6991,-4.3207,1.1803;-4.8271,-3.6883,2.4502;-1.5853,-3.166,.7523;-1.063,-2.9432,2.4262;-1.2271,.756,.5187;-.904,3.58,-1.4694;-.9713,3.7881,.2605;4.3837,-1.2785,-1.9584;5.845,-.1005,-.3662;-2.931,3.146,1.4658;-2.307,1.6133,-2.4779;-5.1737,2.1331,1.5056;-4.5507,.6054,-2.4407;-5.9952,.8602,-.4496;</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="2.339081"
                        y3="1.171078"
                        z3="2.095568"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.6121"
                        y3="-0.785759"
                        z3="-2.222069"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.335699"
                        y3="-1.784616"
                        z3="-3.031818"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.246956"
                        y3="-2.677571"
                        z3="-1.415909"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.000298"
                        y3="1.179708"
                        z3="1.723766"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.179789"
                        y3="-1.215662"
                        z3="1.303904"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.184664"
                        y3="2.323634"
                        z3="-0.764273"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.155102"
                        y3="-1.267886"
                        z3="1.018048"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.257972"
                        y3="0.902017"
                        z3="0.270669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.094913"
                        y3="-2.358127"
                        z3="2.039868"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.143661"
                        y3="-2.150156"
                        z3="0.992352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.064285"
                        y3="-3.454975"
                        z3="1.719213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.666706"
                        y3="-2.50722"
                        z3="1.624702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.565855"
                        y3="-0.179597"
                        z3="0.502704"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.014209"
                        y3="-0.132616"
                        z3="0.180066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.569357"
                        y3="-0.790116"
                        z3="-0.917242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.85426"
                        y3="0.531222"
                        z3="1.051092"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.073775"
                        y3="2.062813"
                        z3="-0.37725"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.081289"
                        y3="3.045337"
                        z3="-0.535191"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.942707"
                        y3="-0.776884"
                        z3="-1.110222"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.687119"
                        y3="-1.513288"
                        z3="-1.895059"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.462028"
                        y3="2.453278"
                        z3="-0.50886"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.22321"
                        y3="0.540298"
                        z3="0.856485"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.773542"
                        y3="-0.114663"
                        z3="-0.222311"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.282274"
                        y3="2.586418"
                        z3="0.606831"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.934985"
                        y3="1.73029"
                        z3="-1.602466"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.547631"
                        y3="2.016011"
                        z3="0.630895"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.197096"
                        y3="1.160629"
                        z3="-1.582009"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.007979"
                        y3="1.302879"
                        z3="-0.464049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.243207"
                        y3="-1.843354"
                        z3="2.98327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.825892"
                        y3="-2.115275"
                        z3="-0.042471"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.961264"
                        y3="-1.479118"
                        z3="1.219378"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.699055"
                        y3="-4.320749"
                        z3="1.180308"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.827065"
                        y3="-3.688308"
                        z3="2.450205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.58535"
                        y3="-3.165959"
                        z3="0.752318"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.063003"
                        y3="-2.94324"
                        z3="2.426164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.227103"
                        y3="0.756007"
                        z3="0.518695"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.904022"
                        y3="3.580024"
                        z3="-1.469388"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.971324"
                        y3="3.788149"
                        z3="0.260546"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.383703"
                        y3="-1.278482"
                        z3="-1.958375"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.844969"
                        y3="-0.100539"
                        z3="-0.366236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.93104"
                        y3="3.145977"
                        z3="1.465772"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.30701"
                        y3="1.613333"
                        z3="-2.477885"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.173666"
                        y3="2.133141"
                        z3="1.505638"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.550701"
                        y3="0.605361"
                        z3="-2.440711"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.995248"
                        y3="0.860175"
                        z3="-0.449587"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" 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 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 a38" order="S"/>
                  <bond atomRefs2="a19 a22" 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 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a28" 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:2.3391,1.1711,2.0956;.6121,-.7858,-2.2221;2.3357,-1.7846,-3.0318;1.247,-2.6776,-1.4159;5.0003,1.1797,1.7238;-1.1798,-1.2157,1.3039;1.1847,2.3236,-.7643;.1551,-1.2679,1.018;-.258,.902,.2707;-3.0949,-2.3581,2.0399;-4.1437,-2.1502,.9924;-4.0643,-3.455,1.7192;-1.6667,-2.5072,1.6247;.5659,-.1796,.5027;2.0142,-.1326,.1801;2.5694,-.7901,-.9172;2.8543,.5312,1.0511;.0738,2.0628,-.3772;-1.0813,3.0453,-.5352;3.9427,-.7769,-1.1102;1.6871,-1.5133,-1.8951;-2.462,2.4533,-.5089;4.2232,.5403,.8565;4.7735,-.1147,-.2223;-3.2823,2.5864,.6068;-2.935,1.7303,-1.6025;-4.5476,2.016,.6309;-4.1971,1.1606,-1.582;-5.008,1.3029,-.464;-3.2432,-1.8434,2.9833;-3.8259,-2.1153,-.0425;-4.9613,-1.4791,1.2194;-3.6991,-4.3207,1.1803;-4.8271,-3.6883,2.4502;-1.5854,-3.166,.7523;-1.063,-2.9432,2.4262;-1.2271,.756,.5187;-.904,3.58,-1.4694;-.9713,3.7881,.2605;4.3837,-1.2785,-1.9584;5.845,-.1005,-.3662;-2.931,3.146,1.4658;-2.307,1.6133,-2.4779;-5.1737,2.1331,1.5056;-4.5507,.6054,-2.4407;-5.9952,.8602,-.4496;</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">-1531.64773346</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2937.19650452</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4468.84423798</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7943.60643836</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3474.76220038</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3057.48484223</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1525.83710877</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00380816</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">106.000149749956</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">106.000149749956</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">212.000299499912</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.193304904798</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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80.8517 80.9152 81.0312 81.1885 81.3573 81.5660 81.7189 81.8012 81.8607 82.0803 82.1174 82.5255 82.6388 82.7092 82.9075 83.0189 83.3103 83.5055 83.7051 83.7335 83.7893 84.0919 84.3066 84.3940 84.6127 84.7974 84.9101 84.9421 85.0679 85.2044 85.2460 85.3091 85.3465 85.4793 85.5844 85.7053 85.8580 86.0346 86.1144 86.1461 86.2340 86.3267 86.5730 86.8837 86.9198 87.0294 87.1600 87.2108 87.4115 87.4942 87.6521 87.7616 87.9408 88.1067 88.1673 88.2825 88.4925 88.5736 88.6589 88.8493 88.9540 89.0493 89.1494 89.2340 89.3579 89.3874 89.5871 89.6549 89.8490 89.9248 90.1612 90.2956 90.5781 90.6802 90.9588 91.0206 91.1559 91.2584 91.3496 91.4494 91.6680 91.8056 92.0254 92.1016 92.3654 92.5442 92.6407 92.8238 93.0530 93.2255 93.3069 93.4079 93.4193 93.5225 93.7344 93.8006 94.0048 94.1164 94.2669 94.2818 94.4619 94.7038 94.8499 94.9002 95.0357 95.1545 95.2772 95.4611 95.6173 95.7162 95.9011 96.2117 96.4777 96.5222 96.6657 96.8600 96.9978 97.1200 97.2282 97.3629 97.5134 97.6556 97.8005 98.0131 98.0914 98.3341 98.4757 98.5792 98.8600 99.0584 99.0825 99.1614 99.1971 99.4849 99.7212 99.9198 99.9736 100.0485 100.4429 100.7167 100.7891 100.8726 101.0061 101.2147 101.2943 101.5155 101.6949 102.0029 102.1309 102.2507 102.4706 102.7586 102.8562 103.0376 103.1640 103.2654 103.5360 103.7143 103.8068 103.9476 103.9643 104.2868 104.7406 104.8118 104.9418 105.0847 105.3255 105.3384 105.4550 105.5466 105.6948 105.8936 106.1548 106.2560 106.4345 106.4953 106.6476 106.8525 106.9445 106.9924 107.2786 107.3842 107.4929 107.5981 107.7745 107.9405 108.1851 108.4508 108.4948 108.6680 108.8590 109.0805 109.2996 109.3974 109.4476 109.7450 109.8959 109.9958 110.1383 110.4156 110.4760 110.6739 110.8163 110.9137 111.1667 111.1914 111.3056 111.4765 111.7095 111.8581 112.1087 112.1875 112.3801 112.5302 112.6918 112.9396 113.2665 113.4216 113.6463 113.9618 114.0426 114.3595 114.3811 114.7219 114.7924 115.0237 115.0970 115.1916 115.3562 115.5090 115.5693 115.8977 116.0404 116.1543 116.4325 116.7047 116.7377 116.9955 117.2083 117.3380 117.4101 117.5074 117.5362 117.7219 117.9285 118.0411 118.1987 118.2473 118.4305 118.4590 118.5521 118.6968 118.7944 119.0079 119.0325 119.2786 119.5266 119.5545 119.7082 119.7860 119.8777 120.0290 120.4556 120.5099 120.5829 121.1045 121.2268 121.3770 121.6967 121.7582 121.9551 122.2260 122.6230 122.8750 123.2242 123.6272 123.7458 124.2608 124.5679 124.7774 125.1081 125.2835 125.6475 126.0124 126.4478 126.7329 126.9362 126.9744 127.3397 127.4905 127.9749 128.0929 128.6785 128.8523 129.0004 129.0641 129.3659 129.6089 129.6234 129.6455 129.9978 130.4333 130.5913 130.9695 131.2009 131.3924 131.6061 131.7214 131.8503 131.9105 132.1195 132.3631 132.4751 132.7490 132.9658 133.1635 133.8801 134.0452 134.1774 134.5305 134.7335 135.0963 135.2779 135.5321 135.7756 136.2104 136.7527 136.8340 137.1230 137.8329 138.1436 138.2415 138.2799 138.6047 138.7769 138.9453 139.1169 139.6072 139.8703 140.6578 140.9844 141.2701 141.6982 141.7245 142.0719 142.1976 142.5221 142.6459 143.2894 143.4209 143.9082 144.0967 144.2152 144.3785 144.5493 145.1096 145.2028 145.4741 145.9847 146.5952 146.7452 147.0604 147.2890 147.3221 147.8589 148.0008 148.0678 148.3509 148.6992 148.7858 148.8791 149.4535 149.5345 149.9950 150.1149 150.4734 150.6839 150.9229 151.0395 151.1233 151.3886 151.7687 152.0659 152.5541 152.7916 152.8699 152.9677 153.5713 154.1695 154.4058 154.5715 154.8217 155.2696 155.3290 156.2760 156.7224 157.3684 157.6604 158.0098 158.3668 158.6653 158.8195 158.8978 159.5350 160.4794 160.8322 161.4590 161.8913 162.4158 164.5270 165.2160 166.0915 166.8890 167.7598 168.1626 168.3367 171.2185 171.8423 171.9660 172.3793 172.7118 175.9682 178.3332 179.0644 181.7136 182.9981 184.5599 184.7580 186.7213 187.7216 188.0620 188.7793 188.8838 189.0392 189.0597 189.1062 189.2555 189.3634 189.4274 189.4729 189.5754 189.6336 189.7341 189.8384 191.2393 191.5627 191.9448 192.6792 192.9044 193.6074 193.8521 194.0368 195.0227 195.5450 196.7628 196.8723 197.0491 197.5379 198.1410 199.1437 202.3278 202.9931 203.3771 203.5611 203.9780 204.8340 205.9448 207.0508 208.7159 209.7247 210.4288 215.9988 216.6929 228.4304 228.9495 229.1822 229.6609 230.6949 233.2953 233.9637 234.7392 236.0798 237.7110 239.4124 239.8737 241.4824 241.9526 242.5515 244.3278 244.8218 246.5112 247.2893 247.7939 248.6248 248.8394 251.1364 252.1454 252.5492 611.8545 620.7080 626.0011 629.4716 631.0473 632.0487 633.0344 634.5526 634.6455 635.3516 635.8821 637.0297 638.3742 639.8672 640.5905 640.8280 643.0333 645.3569 654.5116 659.3477 882.9420 903.0141 1200.4551 1209.3109 1559.2227 1560.7474 1562.0671 1565.9736 1567.4965</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">-0.187481 -0.173867 -0.173302 -0.157989 -0.182955 -0.229282 -0.370491 -0.141345 -0.187181 -0.054462 -0.128116 -0.162167 0.049975 0.263990 -0.092316 -0.108156 0.275386 0.312958 -0.101650 -0.079198 0.531702 -0.023021 0.169377 -0.156886 -0.153126 -0.164635 -0.096404 -0.105028 -0.156862 0.072522 0.066955 0.068801 0.070762 0.078579 0.061835 0.080284 0.179453 0.116547 0.097173 0.131353 0.128696 0.115912 0.121442 0.128402 0.131589 0.132228</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">9.1875 9.1739 9.1733 9.1580 9.1830 8.2293 8.3705 7.1413 7.1872 6.0545 6.1281 6.1622 5.9500 5.7360 6.0923 6.1082 5.7246 5.6870 6.1017 6.0792 5.4683 6.0230 5.8306 6.1569 6.1531 6.1646 6.0964 6.1050 6.1569 0.9275 0.9330 0.9312 0.9292 0.9214 0.9382 0.9197 0.8205 0.8835 0.9028 0.8686 0.8713 0.8841 0.8786 0.8716 0.8684 0.8678</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">-0.1875 -0.1739 -0.1733 -0.1580 -0.1830 -0.2293 -0.3705 -0.1413 -0.1872 -0.0545 -0.1281 -0.1622 0.0500 0.2640 -0.0923 -0.1082 0.2754 0.3130 -0.1017 -0.0792 0.5317 -0.0230 0.1694 -0.1569 -0.1531 -0.1646 -0.0964 -0.1050 -0.1569 0.0725 0.0670 0.0688 0.0708 0.0786 0.0618 0.0803 0.1795 0.1165 0.0972 0.1314 0.1287 0.1159 0.1214 0.1284 0.1316 0.1322</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.1224 1.1270 1.1290 1.1436 1.1191 1.9659 2.1355 2.9189 3.2503 3.8679 3.8755 3.9548 3.9432 3.9012 3.8686 3.8258 3.8871 4.1486 3.8088 3.9107 4.4529 3.6637 4.0785 3.9275 3.9767 4.0129 3.9143 3.9058 3.9372 1.0146 1.0269 1.0248 1.0217 1.0211 1.0024 1.0088 1.0366 1.0180 1.0103 1.0142 1.0060 1.0109 1.0092 0.9998 0.9989 0.9981</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.1224 1.1270 1.1290 1.1436 1.1191 1.9659 2.1355 2.9189 3.2503 3.8679 3.8755 3.9548 3.9432 3.9012 3.8686 3.8258 3.8871 4.1486 3.8088 3.9107 4.4529 3.6637 4.0785 3.9275 3.9767 4.0129 3.9143 3.9058 3.9372 1.0146 1.0269 1.0248 1.0217 1.0211 1.0024 1.0088 1.0366 1.0180 1.0103 1.0142 1.0060 1.0109 1.0092 0.9998 0.9989 0.9981</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">1.0472 1.1092 1.1411 1.1512 1.0680 0.8587 0.9428 1.9870 1.8380 1.0944 1.1372 0.9382 0.9293 0.9478 0.9736 1.0019 0.9422 1.0057 1.0018 1.0096 1.0085 0.9771 0.9876 0.9180 1.3274 1.3706 1.4382 1.0126 1.4212 0.9615 0.8545 1.0141 0.9922 1.3937 0.9498 1.3881 1.3887 1.4457 0.9706 1.4389 0.9804 1.4533 0.9801 1.4169 0.9772 1.3937 0.9793 0.9868</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">-0.024393529</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1531.672126990143</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-45.84509 44.57162 -1.27347 -1.32821 1.22734 -0.10086 8.14506 -8.01568 0.12938</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.28399</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.26365</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
