<?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="47">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">F F F F F F F O O N N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 1 1 1 1 1 1 2 2 3 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.104279"
                        y3="0.119751"
                        z3="-2.017405"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.2540"
                        y3="2.742627"
                        z3="-1.070071"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.009932"
                        y3="1.511279"
                        z3="-0.98185"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.940733"
                        y3="1.972977"
                        z3="0.822164"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.625832"
                        y3="-1.841411"
                        z3="-0.281044"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.166457"
                        y3="-0.622269"
                        z3="1.406335"/>
                  <atom elementType="F"
                        id="a7"
                        x3="4.630213"
                        y3="-1.089264"
                        z3="-0.100184"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.378083"
                        y3="-0.304714"
                        z3="0.415772"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.561149"
                        y3="3.410936"
                        z3="0.682996"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.960206"
                        y3="-0.530691"
                        z3="-1.339622"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.683592"
                        y3="1.238566"
                        z3="0.108588"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.410528"
                        y3="-1.792353"
                        z3="-1.7064"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.037529"
                        y3="-2.949181"
                        z3="2.573234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.832472"
                        y3="0.546342"
                        z3="-1.219717"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.902601"
                        y3="0.063605"
                        z3="-2.144297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.27595"
                        y3="1.139352"
                        z3="-0.050214"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.436179"
                        y3="0.732255"
                        z3="-0.459274"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.902635"
                        y3="0.44931"
                        z3="-0.699426"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.519507"
                        y3="0.338451"
                        z3="-1.426336"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.373525"
                        y3="1.513904"
                        z3="0.93259"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.979529"
                        y3="1.309589"
                        z3="0.724516"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.422806"
                        y3="0.077655"
                        z3="-0.234591"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.797801"
                        y3="1.689052"
                        z3="-0.470061"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.349672"
                        y3="-0.793168"
                        z3="0.101631"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.268155"
                        y3="2.448906"
                        z3="0.465394"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.57738"
                        y3="-2.869023"
                        z3="-1.15951"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.269367"
                        y3="-2.751587"
                        z3="0.306298"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.761983"
                        y3="2.530965"
                        z3="0.53679"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.067959"
                        y3="-2.22256"
                        z3="0.757127"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.210693"
                        y3="-3.10452"
                        z3="1.268461"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.872563"
                        y3="-2.044423"
                        z3="2.11905"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.888141"
                        y3="-2.415316"
                        z3="2.982168"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.299801"
                        y3="0.881368"
                        z3="-2.753008"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.522701"
                        y3="-0.694259"
                        z3="-2.824636"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.83222"
                        y3="-0.145725"
                        z3="-2.340947"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.707514"
                        y3="1.931045"
                        z3="1.871041"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.652572"
                        y3="1.6020"
                        z3="1.51675"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.372038"
                        y3="-1.888343"
                        z3="-1.402608"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.645271"
                        y3="-2.90304"
                        z3="-1.726592"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.110524"
                        y3="-3.79532"
                        z3="-1.374359"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.249936"
                        y3="2.111878"
                        z3="-0.341912"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.039006"
                        y3="3.578445"
                        z3="0.622685"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.136112"
                        y3="2.003679"
                        z3="1.412969"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.288324"
                        y3="-1.95713"
                        z3="0.053454"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.157491"
                        y3="-3.535894"
                        z3="0.958288"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.048917"
                        y3="-1.625639"
                        z3="2.50062"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.770046"
                        y3="-2.285087"
                        z3="4.051456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C19H15F7N4O2">
                  <atomArray count="19 15 7 4 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.21772239999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,29,21,20,32,19,30,26,15,25,27,14,17,16,22,18,23,24,1,2,3,4,5,6,7,13,12,10,11,9,8/E:(18,19)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,27.2,31.1,32.1/rA:47nFFFFFFFO1O1NNNN2C3CC3C3CC3C3C3C3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;;;s10s14;s11s14;;s1s17;s14s17;s16;s17s20;s8s10s11;s2s3s4s18;s5s6s7s18;s9s11;s12;s26;s25;s27;s13s27;s29;s13s31;s15;s15;s19;s20;s21;s12;s26;s26;s28;s28;s28;s29;s30;s31;s32;/rC:3.1043,.1198,-2.0174;3.254,2.7426,-1.0701;5.0099,1.5113,-.9819;3.9407,1.973,.8222;2.6258,-1.8414,-.281;3.1665,-.6223,1.4063;4.6302,-1.0893,-.1002;-4.3781,-.3047,.4158;-2.5611,3.4109,.683;-2.9602,-.5307,-1.3396;-2.6836,1.2386,.1086;-3.4105,-1.7924,-1.7064;-3.0375,-2.9492,2.5732;-.8325,.5463,-1.2197;-1.9026,.0636,-2.1443;-1.2759,1.1394,-.0502;1.4362,.7323,-.4593;2.9026,.4493,-.6994;.5195,.3385,-1.4263;-.3735,1.5139,.9326;.9795,1.3096,.7245;-3.4228,.0777,-.2346;3.7978,1.6891,-.4701;3.3497,-.7932,.1016;-3.2682,2.4489,.4654;-2.5774,-2.869,-1.1595;-2.2694,-2.7516,.3063;-4.762,2.531,.5368;-1.068,-2.2226,.7571;-3.2107,-3.1045,1.2685;-.8726,-2.0444,2.1191;-1.8881,-2.4153,2.9822;-2.2998,.8814,-2.753;-1.5227,-.6943,-2.8246;.8322,-.1457,-2.3409;-.7075,1.931,1.871;1.6526,1.602,1.5168;-4.372,-1.8883,-1.4026;-1.6453,-2.903,-1.7266;-3.1105,-3.7953,-1.3744;-5.2499,2.1119,-.3419;-5.039,3.5784,.6227;-5.1361,2.0037,1.413;-.2883,-1.9571,.0535;-4.1575,-3.5359,.9583;.0489,-1.6256,2.5006;-1.77,-2.2851,4.0515;</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">1733</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">236</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1202</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3651.1983894024 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.877e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.655 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">0.562 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.226 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="3.1042787"
                                 y3="0.11975129"
                                 z3="-2.0174052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.25399973"
                                 y3="2.74262743"
                                 z3="-1.0700712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.00993225"
                                 y3="1.51127859"
                                 z3="-0.9818503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.94073286"
                                 y3="1.97297694"
                                 z3="0.82216403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.62583154"
                                 y3="-1.8414107"
                                 z3="-0.2810441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.16645711"
                                 y3="-0.6222689"
                                 z3="1.40633533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="4.63021298"
                                 y3="-1.08926439"
                                 z3="-0.10018422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.37808343"
                                 y3="-0.30471436"
                                 z3="0.41577244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.56114895"
                                 y3="3.41093603"
                                 z3="0.68299575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.96020605"
                                 y3="-0.53069114"
                                 z3="-1.33962161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.68359167"
                                 y3="1.2385657"
                                 z3="0.10858785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.41052763"
                                 y3="-1.79235278"
                                 z3="-1.70640036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.03752892"
                                 y3="-2.949181"
                                 z3="2.57323385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.83247216"
                                 y3="0.5463424"
                                 z3="-1.21971737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.90260102"
                                 y3="0.06360515"
                                 z3="-2.1442972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.27595045"
                                 y3="1.13935236"
                                 z3="-0.05021385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.43617853"
                                 y3="0.73225504"
                                 z3="-0.45927384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.90263501"
                                 y3="0.44931007"
                                 z3="-0.69942639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.51950692"
                                 y3="0.33845145"
                                 z3="-1.42633579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.37352516"
                                 y3="1.5139038"
                                 z3="0.93258954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.97952882"
                                 y3="1.30958854"
                                 z3="0.72451574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.42280621"
                                 y3="0.07765453"
                                 z3="-0.23459127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.79780108"
                                 y3="1.68905229"
                                 z3="-0.47006085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.34967155"
                                 y3="-0.79316768"
                                 z3="0.10163089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.26815503"
                                 y3="2.44890572"
                                 z3="0.46539366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.57737986"
                                 y3="-2.86902294"
                                 z3="-1.15951042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.26936742"
                                 y3="-2.7515867"
                                 z3="0.30629776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.76198266"
                                 y3="2.53096542"
                                 z3="0.53679011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.06795933"
                                 y3="-2.22255953"
                                 z3="0.7571269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.21069256"
                                 y3="-3.10451976"
                                 z3="1.26846101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.87256348"
                                 y3="-2.04442349"
                                 z3="2.11904972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.88814101"
                                 y3="-2.41531593"
                                 z3="2.98216814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.29980149"
                                 y3="0.88136777"
                                 z3="-2.75300806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.52270144"
                                 y3="-0.69425859"
                                 z3="-2.82463573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.83222001"
                                 y3="-0.14572478"
                                 z3="-2.34094695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.70751446"
                                 y3="1.93104544"
                                 z3="1.87104104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.65257231"
                                 y3="1.60199953"
                                 z3="1.51675013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.37203828"
                                 y3="-1.88834321"
                                 z3="-1.40260792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.6452708"
                                 y3="-2.9030397"
                                 z3="-1.7265924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.11052395"
                                 y3="-3.79532028"
                                 z3="-1.37435942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.24993643"
                                 y3="2.11187843"
                                 z3="-0.34191159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.03900626"
                                 y3="3.57844453"
                                 z3="0.62268503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.13611227"
                                 y3="2.00367915"
                                 z3="1.41296894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.28832367"
                                 y3="-1.95713011"
                                 z3="0.05345423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.15749063"
                                 y3="-3.53589421"
                                 z3="0.95828753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.04891749"
                                 y3="-1.62563926"
                                 z3="2.50061968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.7700457"
                                 y3="-2.28508654"
                                 z3="4.05145648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H15F7N4O2">
                           <atomArray count="19 15 7 4 2" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.21772239999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,29,21,20,32,19,30,26,15,25,27,14,17,16,22,18,23,24,1,2,3,4,5,6,7,13,12,10,11,9,8/E:(18,19)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,27.2,31.1,32.1/rA:47nFFFFFFFO1O1NNNN2C3CC3C3CC3C3C3C3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;;;s10s14;s11s14;;s1s17;s14s17;s16;s17s20;s8s10s11;s2s3s4s18;s5s6s7s18;s9s11;s12;s26;s25;s27;s13s27;s29;s13s31;s15;s15;s19;s20;s21;s12;s26;s26;s28;s28;s28;s29;s30;s31;s32;/rC:3.1043,.1198,-2.0174;3.254,2.7426,-1.0701;5.0099,1.5113,-.9819;3.9407,1.973,.8222;2.6258,-1.8414,-.281;3.1665,-.6223,1.4063;4.6302,-1.0893,-.1002;-4.3781,-.3047,.4158;-2.5611,3.4109,.683;-2.9602,-.5307,-1.3396;-2.6836,1.2386,.1086;-3.4105,-1.7924,-1.7064;-3.0375,-2.9492,2.5732;-.8325,.5463,-1.2197;-1.9026,.0636,-2.1443;-1.276,1.1394,-.0502;1.4362,.7323,-.4593;2.9026,.4493,-.6994;.5195,.3385,-1.4263;-.3735,1.5139,.9326;.9795,1.3096,.7245;-3.4228,.0777,-.2346;3.7978,1.6891,-.4701;3.3497,-.7932,.1016;-3.2682,2.4489,.4654;-2.5774,-2.869,-1.1595;-2.2694,-2.7516,.3063;-4.762,2.531,.5368;-1.068,-2.2226,.7571;-3.2107,-3.1045,1.2685;-.8726,-2.0444,2.119;-1.8881,-2.4153,2.9822;-2.2998,.8814,-2.753;-1.5227,-.6943,-2.8246;.8322,-.1457,-2.3409;-.7075,1.931,1.871;1.6526,1.602,1.5168;-4.372,-1.8883,-1.4026;-1.6453,-2.903,-1.7266;-3.1105,-3.7953,-1.3744;-5.2499,2.1119,-.3419;-5.039,3.5784,.6227;-5.1361,2.0037,1.413;-.2883,-1.9571,.0535;-4.1575,-3.5359,.9583;.0489,-1.6256,2.5006;-1.77,-2.2851,4.0515;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</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="3.104279"
                        y3="0.119751"
                        z3="-2.017405"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.2540"
                        y3="2.742627"
                        z3="-1.070071"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.009932"
                        y3="1.511279"
                        z3="-0.98185"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.940733"
                        y3="1.972977"
                        z3="0.822164"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.625832"
                        y3="-1.841411"
                        z3="-0.281044"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.166457"
                        y3="-0.622269"
                        z3="1.406335"/>
                  <atom elementType="F"
                        id="a7"
                        x3="4.630213"
                        y3="-1.089264"
                        z3="-0.100184"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.378083"
                        y3="-0.304714"
                        z3="0.415772"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.561149"
                        y3="3.410936"
                        z3="0.682996"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.960206"
                        y3="-0.530691"
                        z3="-1.339622"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.683592"
                        y3="1.238566"
                        z3="0.108588"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.410528"
                        y3="-1.792353"
                        z3="-1.7064"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.037529"
                        y3="-2.949181"
                        z3="2.573234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.832472"
                        y3="0.546342"
                        z3="-1.219717"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.902601"
                        y3="0.063605"
                        z3="-2.144297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.27595"
                        y3="1.139352"
                        z3="-0.050214"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.436179"
                        y3="0.732255"
                        z3="-0.459274"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.902635"
                        y3="0.44931"
                        z3="-0.699426"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.519507"
                        y3="0.338451"
                        z3="-1.426336"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.373525"
                        y3="1.513904"
                        z3="0.93259"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.979529"
                        y3="1.309589"
                        z3="0.724516"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.422806"
                        y3="0.077655"
                        z3="-0.234591"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.797801"
                        y3="1.689052"
                        z3="-0.470061"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.349672"
                        y3="-0.793168"
                        z3="0.101631"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.268155"
                        y3="2.448906"
                        z3="0.465394"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.57738"
                        y3="-2.869023"
                        z3="-1.15951"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.269367"
                        y3="-2.751587"
                        z3="0.306298"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.761983"
                        y3="2.530965"
                        z3="0.53679"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.067959"
                        y3="-2.22256"
                        z3="0.757127"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.210693"
                        y3="-3.10452"
                        z3="1.268461"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.872563"
                        y3="-2.044423"
                        z3="2.11905"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.888141"
                        y3="-2.415316"
                        z3="2.982168"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.299801"
                        y3="0.881368"
                        z3="-2.753008"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.522701"
                        y3="-0.694259"
                        z3="-2.824636"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.83222"
                        y3="-0.145725"
                        z3="-2.340947"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.707514"
                        y3="1.931045"
                        z3="1.871041"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.652572"
                        y3="1.6020"
                        z3="1.51675"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.372038"
                        y3="-1.888343"
                        z3="-1.402608"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.645271"
                        y3="-2.90304"
                        z3="-1.726592"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.110524"
                        y3="-3.79532"
                        z3="-1.374359"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.249936"
                        y3="2.111878"
                        z3="-0.341912"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.039006"
                        y3="3.578445"
                        z3="0.622685"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.136112"
                        y3="2.003679"
                        z3="1.412969"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.288324"
                        y3="-1.95713"
                        z3="0.053454"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.157491"
                        y3="-3.535894"
                        z3="0.958288"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.048917"
                        y3="-1.625639"
                        z3="2.50062"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.770046"
                        y3="-2.285087"
                        z3="4.051456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C19H15F7N4O2">
                  <atomArray count="19 15 7 4 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.21772239999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,29,21,20,32,19,30,26,15,25,27,14,17,16,22,18,23,24,1,2,3,4,5,6,7,13,12,10,11,9,8/E:(18,19)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,27.2,31.1,32.1/rA:47nFFFFFFFO1O1NNNN2C3CC3C3CC3C3C3C3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;;;s10s14;s11s14;;s1s17;s14s17;s16;s17s20;s8s10s11;s2s3s4s18;s5s6s7s18;s9s11;s12;s26;s25;s27;s13s27;s29;s13s31;s15;s15;s19;s20;s21;s12;s26;s26;s28;s28;s28;s29;s30;s31;s32;/rC:3.1043,.1198,-2.0174;3.254,2.7426,-1.0701;5.0099,1.5113,-.9819;3.9407,1.973,.8222;2.6258,-1.8414,-.281;3.1665,-.6223,1.4063;4.6302,-1.0893,-.1002;-4.3781,-.3047,.4158;-2.5611,3.4109,.683;-2.9602,-.5307,-1.3396;-2.6836,1.2386,.1086;-3.4105,-1.7924,-1.7064;-3.0375,-2.9492,2.5732;-.8325,.5463,-1.2197;-1.9026,.0636,-2.1443;-1.2759,1.1394,-.0502;1.4362,.7323,-.4593;2.9026,.4493,-.6994;.5195,.3385,-1.4263;-.3735,1.5139,.9326;.9795,1.3096,.7245;-3.4228,.0777,-.2346;3.7978,1.6891,-.4701;3.3497,-.7932,.1016;-3.2682,2.4489,.4654;-2.5774,-2.869,-1.1595;-2.2694,-2.7516,.3063;-4.762,2.531,.5368;-1.068,-2.2226,.7571;-3.2107,-3.1045,1.2685;-.8726,-2.0444,2.1191;-1.8881,-2.4153,2.9822;-2.2998,.8814,-2.753;-1.5227,-.6943,-2.8246;.8322,-.1457,-2.3409;-.7075,1.931,1.871;1.6526,1.602,1.5168;-4.372,-1.8883,-1.4026;-1.6453,-2.903,-1.7266;-3.1105,-3.7953,-1.3744;-5.2499,2.1119,-.3419;-5.039,3.5784,.6227;-5.1361,2.0037,1.413;-.2883,-1.9571,.0535;-4.1575,-3.5359,.9583;.0489,-1.6256,2.5006;-1.77,-2.2851,4.0515;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2649</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2710.1889</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1451.8122</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1801.67352519</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3651.19838940</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5452.87191459</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9741.33815194</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4288.46623735</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04910352</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3596.69053486</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1795.01700968</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00370833</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">117.999804904760</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">117.999804904760</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">235.999609809519</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-158.795893573802</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1202">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201</array>
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                            dictRef="cc:energy"
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15.3827 15.5097 15.6519 15.8274 15.9022 15.9960 16.1047 16.2733 16.4408 16.5615 16.7393 16.7796 16.8545 17.0520 17.2578 17.2968 17.4274 17.5980 17.7178 17.9579 18.0167 18.1379 18.2553 18.3746 18.5055 18.5595 18.6506 18.8044 18.8597 19.0572 19.1297 19.3095 19.3464 19.5415 19.6504 19.7427 19.8854 20.1112 20.2503 20.3898 20.4854 20.6980 20.7237 20.8689 20.9483 21.1365 21.1982 21.3391 21.4781 21.5153 21.5842 21.7353 21.9021 22.0142 22.2082 22.4275 22.4736 22.7027 22.7908 22.9706 22.9840 23.0609 23.1018 23.3030 23.4431 23.5701 23.6620 23.8063 23.8180 23.9399 24.1246 24.3223 24.5267 24.5830 24.6696 24.8251 24.9592 25.0066 25.1560 25.3447 25.4423 25.6102 25.7102 25.8165 25.9655 25.9940 26.2970 26.3553 26.4179 26.5230 26.6837 26.9751 27.0092 27.2313 27.4828 27.5401 27.7565 28.0362 28.1427 28.1857 28.2962 28.3149 28.5407 28.7125 28.7682 28.8407 28.9279 29.1464 29.3900 29.5089 29.5597 29.7578 29.8760 30.0009 30.1549 30.2832 30.4191 30.5102 30.7288 30.8424 30.9288 30.9592 31.1060 31.4222 31.6362 31.7936 31.9630 32.0440 32.1726 32.5057 32.5581 32.8462 32.9405 33.0711 33.2077 33.2847 33.3709 33.5302 33.6527 33.7398 33.9343 34.0275 34.3873 34.4331 34.5646 34.6850 34.8819 35.0864 35.2229 35.3818 35.4381 35.5137 35.7375 35.8826 35.9248 36.1481 36.3032 36.4782 36.6021 36.8979 36.9703 37.1259 37.3153 37.3531 37.4669 37.6352 37.8082 38.0745 38.3242 38.4239 38.6163 38.7105 38.7721 38.9162 39.1050 39.2299 39.4160 39.4567 39.6737 39.8580 39.9735 40.0495 40.2947 40.5987 40.7688 40.8914 40.9994 41.1583 41.2632 41.3450 41.4892 41.7182 41.8082 42.0070 42.0804 42.2265 42.3295 42.4843 42.6523 42.7811 42.9106 43.0774 43.2206 43.3257 43.4045 43.4481 43.8219 43.8940 44.0511 44.1628 44.2370 44.4063 44.6929 44.8628 44.8976 45.0437 45.1376 45.3245 45.3722 45.4949 45.4982 45.6968 45.7341 46.1801 46.2137 46.5130 46.7142 46.8257 47.1487 47.3501 47.4041 47.5983 47.9947 48.2426 48.4229 48.8921 48.9971 49.2023 49.2867 49.3302 49.5657 49.6698 49.8943 50.1252 50.1960 50.5326 50.5429 50.7662 51.0562 51.2048 51.4436 51.6991 51.7687 51.8588 52.1761 52.2556 52.4265 52.6371 52.8235 53.2502 53.4178 53.5023 53.6818 53.8722 54.0115 54.3143 54.5142 54.6104 54.7957 54.9424 55.0401 55.1861 55.2916 55.4281 55.6252 55.8564 56.1141 56.2814 56.3822 56.5464 56.6844 56.8844 57.0887 57.7471 57.8207 57.8386 58.2790 58.3590 58.4662 58.7362 58.7460 59.0461 59.2555 59.5641 59.7015 59.7560 60.1293 60.1738 60.4051 60.5472 60.9474 61.1123 61.2921 61.4740 61.8705 62.1547 62.3273 62.5479 62.6456 62.8127 63.2002 63.2434 63.6158 63.7986 64.0472 64.2751 64.5694 64.7341 64.7866 65.2599 65.3873 65.5726 65.6800 65.7678 65.9430 66.0910 66.1471 66.4210 66.5765 66.6913 66.9243 67.2570 67.3519 67.5786 67.7949 68.2412 68.3548 68.5197 68.9503 69.1282 69.2308 69.4432 69.7012 69.8621 69.9089 70.0746 70.3752 70.4991 70.6136 70.7593 70.9658 71.1411 71.3375 71.3618 71.4802 71.8292 71.9751 72.1941 72.3088 72.4232 72.6730 72.9149 73.0019 73.2604 73.5686 73.7390 74.1858 74.3034 74.5211 74.8963 75.2610 75.4102 75.5504 75.7324 75.8785 76.1734 76.6471 76.7986 76.8888 77.1347 77.1989 77.3646 77.4315 77.7397 77.8605 78.0780 78.2771 78.3427 78.4588 78.5622 78.6709 78.9713 79.1661 79.3794 79.6675 79.7898 79.8675 79.9322 80.0693 80.3044 80.4940 80.6871 80.9848 81.1216 81.3814 81.4291 81.6266 81.6820 81.9432 82.1851 82.3146 82.4391 82.5887 82.6811 82.9282 83.0305 83.2075 83.3013 83.4333 83.4533 83.7316 83.8377 83.8534 83.9835 84.2141 84.3760 84.5054 84.6288 84.7014 84.8293 85.0795 85.1237 85.2591 85.3900 85.5595 85.7091 85.7987 85.9222 86.0421 86.1142 86.3059 86.4749 86.6467 86.7306 86.8061 86.8841 87.0977 87.1626 87.2543 87.3060 87.4104 87.6046 87.7192 87.9021 87.9763 88.1008 88.1607 88.4291 88.5775 88.6459 88.8176 88.8386 88.8891 88.9951 89.2516 89.4652 89.5886 89.7169 89.9177 89.9995 90.1090 90.3914 90.4409 90.6059 90.7589 90.8415 90.9806 91.2060 91.3858 91.5240 91.6290 91.6725 91.6954 91.8860 92.0189 92.1666 92.2389 92.4206 92.5377 92.6589 92.7389 92.9876 93.0744 93.3275 93.4392 93.5624 93.7980 93.9026 93.9495 94.0697 94.2532 94.3552 94.4759 94.5875 94.6969 94.7922 94.9417 95.0065 95.2654 95.4104 95.6246 95.7431 95.8106 95.8637 95.9575 96.1682 96.2902 96.4986 96.5911 96.8288 96.9545 97.1784 97.2826 97.4098 97.4852 97.6186 97.8686 98.0864 98.1638 98.2474 98.5185 98.6320 98.7385 98.9027 98.9914 99.0783 99.1684 99.2684 99.4632 99.7975 99.8806 100.0212 100.0518 100.4391 100.5141 100.6301 100.8208 100.9039 101.0342 101.3203 101.4052 101.8047 101.8905 102.0070 102.4053 102.5429 102.7659 102.8517 103.1600 103.3340 103.6055 103.7397 103.9214 104.0795 104.1099 104.3609 104.4960 104.5979 104.7828 104.8765 105.0776 105.1458 105.3389 105.4595 105.7760 105.9018 106.0269 106.2685 106.4325 106.5686 106.6395 106.8522 107.0479 107.1925 107.3802 107.5546 107.6868 107.9396 108.0176 108.2048 108.4411 108.6704 108.8979 108.9498 109.1013 109.2344 109.2914 109.3083 109.6562 109.8583 109.8851 110.0841 110.2882 110.3742 110.4939 110.6610 110.7798 111.0283 111.0851 111.1459 111.2318 111.3873 111.7063 111.8281 112.1101 112.1192 112.4648 112.5590 112.5970 112.8037 113.0169 113.1345 113.2853 113.3987 113.4619 113.6417 113.7149 113.8593 114.3313 114.4416 114.6386 114.9130 114.9800 115.0587 115.2089 115.3401 115.5871 115.7421 115.8878 115.9686 116.2610 116.4381 116.6025 116.7677 116.8478 117.0396 117.2055 117.3533 117.4400 117.6804 117.7733 117.8754 118.0802 118.2281 118.6885 118.7872 118.9485 119.1055 119.2138 119.4510 119.6857 119.9475 120.0927 120.1300 120.4208 120.6028 120.7403 120.8598 120.9665 121.2476 121.4347 121.5306 121.6835 122.0841 122.3070 122.3314 122.8943 123.0080 123.1164 123.4073 123.7279 123.9326 124.0551 124.1306 124.2231 124.3990 124.9097 125.0245 125.1678 125.2323 125.6843 126.0876 126.2217 126.4304 126.7798 127.4703 127.6297 127.9115 128.1025 128.8974 129.1673 129.7693 129.9282 130.4236 130.4406 130.7590 131.0388 131.2059 131.2682 131.6168 131.7487 132.4824 132.7017 132.8547 132.9320 133.5513 133.6373 134.1575 134.4895 134.7793 134.8595 135.0799 135.1991 135.3868 135.7772 135.9187 136.1338 136.5108 136.8212 137.1268 137.3399 137.5929 137.7071 138.3756 138.4560 138.7569 139.0645 139.1784 139.5329 140.0196 140.1513 140.2998 140.3881 140.6542 140.7140 141.0948 141.3186 142.0085 142.1026 142.4220 142.8310 143.0052 143.1140 143.2924 143.6254 143.7471 144.0729 144.2336 144.3498 144.5438 145.0661 145.1663 145.1772 145.4777 145.7221 146.0552 146.3484 146.4282 146.5851 146.9810 147.1006 147.4687 147.8618 148.1189 148.2247 148.5579 148.6870 148.9416 149.3892 149.4805 149.5919 149.7769 149.9760 150.2980 150.3771 150.4673 150.5039 150.8109 151.0585 151.1530 151.4844 151.8491 151.9789 152.6293 152.8404 152.9400 153.4801 154.0354 154.1286 154.8736 155.4183 155.4833 155.8571 156.2477 156.4542 156.8155 157.1048 157.4244 157.6999 157.7478 158.2353 158.5744 158.8933 159.1813 159.3830 160.1034 160.5397 161.2795 161.9437 162.3793 163.1747 163.6154 164.3466 164.7952 165.8976 166.3738 166.7887 167.7614 168.8754 169.3985 170.6487 171.3284 171.6879 172.3784 173.3714 173.7512 176.5170 177.2360 177.7950 179.0342 179.5985 181.2403 182.1375 183.2428 184.0001 186.1935 186.9819 187.0250 188.1000 188.1228 188.1570 188.1846 188.2264 188.2604 188.3152 188.3559 188.3818 188.4546 188.5044 188.6145 188.6511 188.7359 188.8567 188.8702 189.0667 189.2616 189.9976 190.4654 191.6740 191.7836 192.0166 192.4499 192.4941 192.6360 192.6438 193.1156 193.7162 194.3044 194.4566 194.5596 194.6824 195.1370 195.7419 196.0747 196.3476 196.4051 197.2879 199.1136 199.3543 199.7841 200.9945 202.5406 202.9373 203.1048 203.2200 203.7766 204.2693 207.3697 207.4570 209.1300 209.8257 210.1629 210.6280 227.3748 228.0850 228.3159 228.5203 228.7530 228.9794 230.1472 232.2306 232.9100 233.1753 233.3871 234.4015 235.0710 236.4383 238.8027 239.1625 240.5392 240.8646 241.2660 241.7786 243.7683 244.3884 245.2349 245.3355 245.5918 245.9273 246.8452 247.3375 247.6531 247.7772 248.0038 250.4651 250.9279 251.1822 252.2608 619.8515 623.3929 624.7263 625.5140 631.0337 632.4357 633.4513 634.7719 637.4186 637.5255 638.3970 638.7816 639.8625 642.0615 643.1653 645.8755 646.8373 650.1252 657.3230 888.3341 891.6902 898.3726 905.5885 1197.7456 1202.1178 1560.0017 1560.3055 1561.5617 1561.8628 1564.3388 1565.2122 1569.6878</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="47">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">F F F F F F F O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.199611 -0.156527 -0.155376 -0.156988 -0.158432 -0.159127 -0.156364 -0.504475 -0.489008 0.033350 -0.048435 -0.217238 -0.367283 -0.095633 -0.048443 0.176714 -0.000135 0.213541 -0.151412 -0.264902 -0.114171 0.274094 0.487000 0.462954 0.373064 -0.044735 0.017274 -0.250828 -0.128060 -0.033683 -0.182626 0.018525 0.129499 0.122829 0.134473 0.152140 0.151312 0.157302 0.110468 0.121076 0.121100 0.101157 0.115452 0.173353 0.135915 0.153387 0.147516</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">F F F F F F F O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">9.1996 9.1565 9.1554 9.1570 9.1584 9.1591 9.1564 8.5045 8.4890 6.9667 7.0484 7.2172 7.3673 6.0956 6.0484 5.8233 6.0001 5.7865 6.1514 6.2649 6.1142 5.7259 5.5130 5.5370 5.6269 6.0447 5.9827 6.2508 6.1281 6.0337 6.1826 5.9815 0.8705 0.8772 0.8655 0.8479 0.8487 0.8427 0.8895 0.8789 0.8789 0.8988 0.8845 0.8266 0.8641 0.8466 0.8525</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="47">-0.1996 -0.1565 -0.1554 -0.1570 -0.1584 -0.1591 -0.1564 -0.5045 -0.4890 0.0333 -0.0484 -0.2172 -0.3673 -0.0956 -0.0484 0.1767 -0.0001 0.2135 -0.1514 -0.2649 -0.1142 0.2741 0.4870 0.4630 0.3731 -0.0447 0.0173 -0.2508 -0.1281 -0.0337 -0.1826 0.0185 0.1295 0.1228 0.1345 0.1521 0.1513 0.1573 0.1105 0.1211 0.1211 0.1012 0.1155 0.1734 0.1359 0.1534 0.1475</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">1.0997 1.1591 1.1675 1.1591 1.1561 1.1560 1.1662 1.9896 2.0044 3.1383 3.0875 2.8971 3.0641 3.8072 3.9047 3.6349 3.5813 4.0355 3.9638 4.0646 3.9854 4.4173 4.4801 4.4758 4.0270 3.9300 3.5104 3.8968 3.8978 4.0736 3.8971 4.0085 0.9908 1.0074 1.0268 1.0158 1.0160 1.0296 0.9981 1.0036 1.0018 1.0190 1.0114 0.9679 1.0120 0.9964 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">1.0997 1.1591 1.1675 1.1591 1.1561 1.1560 1.1662 1.9896 2.0044 3.1383 3.0875 2.8971 3.0641 3.8072 3.9047 3.6349 3.5813 4.0355 3.9638 4.0646 3.9854 4.4173 4.4801 4.4758 4.0270 3.9300 3.5104 3.8968 3.8978 4.0736 3.8971 4.0085 0.9908 1.0074 1.0268 1.0158 1.0160 1.0296 0.9981 1.0036 1.0018 1.0190 1.0114 0.9679 1.0120 0.9964 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="49">1.0143 1.1403 1.1554 1.1228 1.1262 1.1193 1.1487 1.8549 1.8884 0.8780 0.8804 1.3287 0.9023 1.0430 1.1133 0.9544 0.9803 1.5259 1.4552 0.9692 1.3220 1.3976 0.9668 1.0182 1.3705 0.9394 1.3884 1.3455 0.9676 0.9886 0.9861 1.4970 0.9859 0.9497 0.9819 0.8826 1.0196 0.9984 1.3293 1.3599 0.9728 0.9830 0.9635 1.3999 0.9835 0.9992 1.4435 0.9843 0.9757</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 17 1 22 2 22 3 22 4 23 5 23 6 23 7 21 8 24 9 11 9 14 9 21 10 15 10 21 10 24 11 25 11 37 12 29 12 31 13 14 13 15 13 18 14 32 14 33 15 19 16 17 16 18 16 20 17 22 17 23 18 34 19 20 19 35 20 36 24 27 25 26 25 38 25 39 26 28 26 29 27 40 27 41 27 42 28 30 28 43 29 44 30 31 30 45 31 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031449948</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1801.704975134052</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-54.72345 54.97336 0.24992 -8.85676 7.96907 -0.88769 2.30744 -4.26280 -1.95536</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.16192</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.49515</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
