<?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="2.722368"
                        y3="-1.218506"
                        z3="-0.795799"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.295132"
                        y3="2.238979"
                        z3="-0.741917"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.88012"
                        y3="0.887474"
                        z3="-2.364955"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.717096"
                        y3="0.711206"
                        z3="-1.268678"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.555891"
                        y3="-0.906483"
                        z3="0.948172"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.704548"
                        y3="-0.817859"
                        z3="2.022407"/>
                  <atom elementType="F"
                        id="a7"
                        x3="3.833037"
                        y3="0.986071"
                        z3="1.664155"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.734127"
                        y3="0.40701"
                        z3="0.565147"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.360508"
                        y3="3.777115"
                        z3="0.539296"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.280574"
                        y3="-0.310957"
                        z3="-1.016401"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.781595"
                        y3="1.587947"
                        z3="0.205675"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.955386"
                        y3="-1.493185"
                        z3="-1.2819"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.624863"
                        y3="-2.379308"
                        z3="1.717286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.000172"
                        y3="0.407422"
                        z3="-0.850585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.07349"
                        y3="-0.045622"
                        z3="-1.784055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.400365"
                        y3="1.260057"
                        z3="0.165897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25388"
                        y3="0.458391"
                        z3="-0.019826"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.689589"
                        y3="0.015164"
                        z3="-0.191311"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.316275"
                        y3="-0.005167"
                        z3="-0.937555"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.481499"
                        y3="1.704097"
                        z3="1.104122"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.844819"
                        y3="1.320051"
                        z3="0.993633"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.692975"
                        y3="0.527536"
                        z3="-0.050404"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.418811"
                        y3="0.981439"
                        z3="-1.153874"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.460888"
                        y3="-0.179378"
                        z3="1.136114"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.190227"
                        y3="2.910312"
                        z3="0.361697"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.846094"
                        y3="-2.480956"
                        z3="-0.205951"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.411001"
                        y3="-2.72378"
                        z3="0.148081"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.652025"
                        y3="3.227918"
                        z3="0.266362"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.543972"
                        y3="-3.409194"
                        z3="-0.695061"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.887314"
                        y3="-2.225142"
                        z3="1.333072"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.222112"
                        y3="-3.566134"
                        z3="-0.316149"/>
                  <atom elementType="C"
                        id="a32"
                        x3="0.187956"
                        y3="-3.03338"
                        z3="0.89696"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.264585"
                        y3="0.713015"
                        z3="-2.549805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.792696"
                        y3="-0.961101"
                        z3="-2.295924"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.587769"
                        y3="-0.687226"
                        z3="-1.731577"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.778046"
                        y3="2.330712"
                        z3="1.931222"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.532245"
                        y3="1.70632"
                        z3="1.731714"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.929765"
                        y3="-1.288258"
                        z3="-1.471031"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.305591"
                        y3="-3.394087"
                        z3="-0.585973"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.398447"
                        y3="-2.197858"
                        z3="0.694075"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.124767"
                        y3="2.777866"
                        z3="-0.604368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.755766"
                        y3="4.307225"
                        z3="0.199865"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.184563"
                        y3="2.887629"
                        z3="1.152476"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.899459"
                        y3="-3.817436"
                        z3="-1.633009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.533229"
                        y3="-1.679061"
                        z3="2.013605"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.482661"
                        y3="-4.093748"
                        z3="-0.943882"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.214372"
                        y3="-3.15231"
                        z3="1.221954"/>
               </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 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a22" 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 a33" order="S"/>
                  <bond atomRefs2="a15 a34" 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 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" 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 a32" order="S"/>
                  <bond atomRefs2="a31 a46" 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:2.7224,-1.2185,-.7958;3.2951,2.239,-.7419;2.8801,.8875,-2.365;4.7171,.7112,-1.2687;4.5559,-.9065,.9482;2.7045,-.8179,2.0224;3.833,.9861,1.6642;-4.7341,.407,.5651;-2.3605,3.7771,.5393;-3.2806,-.311,-1.0164;-2.7816,1.5879,.2057;-3.9554,-1.4932,-1.2819;-.6249,-2.3793,1.7173;-1.0002,.4074,-.8506;-2.0735,-.0456,-1.7841;-1.4004,1.2601,.1659;1.2539,.4584,-.0198;2.6896,.0152,-.1913;.3163,-.0052,-.9376;-.4815,1.7041,1.1041;.8448,1.3201,.9936;-3.693,.5275,-.0504;3.4188,.9814,-1.1539;3.4609,-.1794,1.1361;-3.1902,2.9103,.3617;-3.8461,-2.481,-.206;-2.411,-2.7238,.1481;-4.652,3.2279,.2664;-1.544,-3.4092,-.6951;-1.8873,-2.2251,1.3331;-.2221,-3.5661,-.3161;.188,-3.0334,.897;-2.2646,.713,-2.5498;-1.7927,-.9611,-2.2959;.5878,-.6872,-1.7316;-.778,2.3307,1.9312;1.5322,1.7063,1.7317;-4.9298,-1.2883,-1.471;-4.3056,-3.3941,-.586;-4.3984,-2.1979,.6941;-5.1248,2.7779,-.6044;-4.7558,4.3072,.1999;-5.1846,2.8876,1.1525;-1.8995,-3.8174,-1.633;-2.5332,-1.6791,2.0136;.4827,-4.0937,-.9439;1.2144,-3.1523,1.222;</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">3679.8467178256 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">4.037e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.661 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">0.546 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.217 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.72236781"
                                 y3="-1.21850648"
                                 z3="-0.79579918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.2951319"
                                 y3="2.23897868"
                                 z3="-0.74191704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.88011953"
                                 y3="0.8874744"
                                 z3="-2.36495532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.71709567"
                                 y3="0.7112062"
                                 z3="-1.26867833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.55589072"
                                 y3="-0.90648303"
                                 z3="0.9481724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.70454756"
                                 y3="-0.81785931"
                                 z3="2.02240665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="3.8330365"
                                 y3="0.98607106"
                                 z3="1.66415451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.73412703"
                                 y3="0.40700961"
                                 z3="0.5651469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.36050799"
                                 y3="3.77711521"
                                 z3="0.53929553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.28057353"
                                 y3="-0.31095697"
                                 z3="-1.01640131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.78159463"
                                 y3="1.58794695"
                                 z3="0.20567486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.95538609"
                                 y3="-1.49318537"
                                 z3="-1.28190012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-0.62486296"
                                 y3="-2.37930761"
                                 z3="1.71728625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.00017189"
                                 y3="0.40742202"
                                 z3="-0.85058523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.07349026"
                                 y3="-0.04562206"
                                 z3="-1.78405529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.40036533"
                                 y3="1.26005681"
                                 z3="0.16589718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.25387959"
                                 y3="0.45839097"
                                 z3="-0.01982565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.68958859"
                                 y3="0.01516355"
                                 z3="-0.1913112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.31627463"
                                 y3="-0.00516738"
                                 z3="-0.93755501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.48149896"
                                 y3="1.70409684"
                                 z3="1.1041223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.84481927"
                                 y3="1.32005126"
                                 z3="0.99363323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.69297465"
                                 y3="0.52753618"
                                 z3="-0.0504041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.41881076"
                                 y3="0.98143921"
                                 z3="-1.15387389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.46088831"
                                 y3="-0.179378"
                                 z3="1.13611414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.19022663"
                                 y3="2.91031156"
                                 z3="0.36169698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.84609367"
                                 y3="-2.48095583"
                                 z3="-0.2059512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.41100107"
                                 y3="-2.72378011"
                                 z3="0.14808054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.65202499"
                                 y3="3.22791812"
                                 z3="0.26636215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.54397166"
                                 y3="-3.40919405"
                                 z3="-0.6950608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.8873138"
                                 y3="-2.22514195"
                                 z3="1.33307227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.22211224"
                                 y3="-3.566134"
                                 z3="-0.31614902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.18795575"
                                 y3="-3.03338026"
                                 z3="0.8969595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.26458529"
                                 y3="0.71301541"
                                 z3="-2.54980497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.7926959"
                                 y3="-0.96110052"
                                 z3="-2.29592447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.58776949"
                                 y3="-0.68722572"
                                 z3="-1.7315769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.77804593"
                                 y3="2.33071185"
                                 z3="1.93122202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.53224489"
                                 y3="1.70631974"
                                 z3="1.73171365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.92976531"
                                 y3="-1.28825778"
                                 z3="-1.47103135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.30559139"
                                 y3="-3.39408652"
                                 z3="-0.5859735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.3984474"
                                 y3="-2.19785792"
                                 z3="0.69407499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.12476674"
                                 y3="2.77786597"
                                 z3="-0.60436834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.75576611"
                                 y3="4.30722537"
                                 z3="0.1998651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.18456344"
                                 y3="2.88762934"
                                 z3="1.15247556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.89945912"
                                 y3="-3.81743596"
                                 z3="-1.63300851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.53322899"
                                 y3="-1.6790609"
                                 z3="2.01360533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.48266069"
                                 y3="-4.09374796"
                                 z3="-0.94388157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.21437216"
                                 y3="-3.15230974"
                                 z3="1.22195446">
                              <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 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a22" 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 a33" order="S"/>
                           <bond atomRefs2="a15 a34" 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 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a42" 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 a32" order="S"/>
                           <bond atomRefs2="a31 a46" 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:2.7224,-1.2185,-.7958;3.2951,2.239,-.7419;2.8801,.8875,-2.365;4.7171,.7112,-1.2687;4.5559,-.9065,.9482;2.7045,-.8179,2.0224;3.833,.9861,1.6642;-4.7341,.407,.5651;-2.3605,3.7771,.5393;-3.2806,-.311,-1.0164;-2.7816,1.5879,.2057;-3.9554,-1.4932,-1.2819;-.6249,-2.3793,1.7173;-1.0002,.4074,-.8506;-2.0735,-.0456,-1.7841;-1.4004,1.2601,.1659;1.2539,.4584,-.0198;2.6896,.0152,-.1913;.3163,-.0052,-.9376;-.4815,1.7041,1.1041;.8448,1.3201,.9936;-3.693,.5275,-.0504;3.4188,.9814,-1.1539;3.4609,-.1794,1.1361;-3.1902,2.9103,.3617;-3.8461,-2.481,-.206;-2.411,-2.7238,.1481;-4.652,3.2279,.2664;-1.544,-3.4092,-.6951;-1.8873,-2.2251,1.3331;-.2221,-3.5661,-.3161;.188,-3.0334,.897;-2.2646,.713,-2.5498;-1.7927,-.9611,-2.2959;.5878,-.6872,-1.7316;-.778,2.3307,1.9312;1.5322,1.7063,1.7317;-4.9298,-1.2883,-1.471;-4.3056,-3.3941,-.586;-4.3984,-2.1979,.6941;-5.1248,2.7779,-.6044;-4.7558,4.3072,.1999;-5.1846,2.8876,1.1525;-1.8995,-3.8174,-1.633;-2.5332,-1.6791,2.0136;.4827,-4.0937,-.9439;1.2144,-3.1523,1.222;</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="2.722368"
                        y3="-1.218506"
                        z3="-0.795799"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.295132"
                        y3="2.238979"
                        z3="-0.741917"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.88012"
                        y3="0.887474"
                        z3="-2.364955"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.717096"
                        y3="0.711206"
                        z3="-1.268678"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.555891"
                        y3="-0.906483"
                        z3="0.948172"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.704548"
                        y3="-0.817859"
                        z3="2.022407"/>
                  <atom elementType="F"
                        id="a7"
                        x3="3.833037"
                        y3="0.986071"
                        z3="1.664155"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.734127"
                        y3="0.40701"
                        z3="0.565147"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.360508"
                        y3="3.777115"
                        z3="0.539296"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.280574"
                        y3="-0.310957"
                        z3="-1.016401"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.781595"
                        y3="1.587947"
                        z3="0.205675"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.955386"
                        y3="-1.493185"
                        z3="-1.2819"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.624863"
                        y3="-2.379308"
                        z3="1.717286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.000172"
                        y3="0.407422"
                        z3="-0.850585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.07349"
                        y3="-0.045622"
                        z3="-1.784055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.400365"
                        y3="1.260057"
                        z3="0.165897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25388"
                        y3="0.458391"
                        z3="-0.019826"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.689589"
                        y3="0.015164"
                        z3="-0.191311"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.316275"
                        y3="-0.005167"
                        z3="-0.937555"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.481499"
                        y3="1.704097"
                        z3="1.104122"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.844819"
                        y3="1.320051"
                        z3="0.993633"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.692975"
                        y3="0.527536"
                        z3="-0.050404"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.418811"
                        y3="0.981439"
                        z3="-1.153874"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.460888"
                        y3="-0.179378"
                        z3="1.136114"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.190227"
                        y3="2.910312"
                        z3="0.361697"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.846094"
                        y3="-2.480956"
                        z3="-0.205951"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.411001"
                        y3="-2.72378"
                        z3="0.148081"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.652025"
                        y3="3.227918"
                        z3="0.266362"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.543972"
                        y3="-3.409194"
                        z3="-0.695061"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.887314"
                        y3="-2.225142"
                        z3="1.333072"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.222112"
                        y3="-3.566134"
                        z3="-0.316149"/>
                  <atom elementType="C"
                        id="a32"
                        x3="0.187956"
                        y3="-3.03338"
                        z3="0.89696"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.264585"
                        y3="0.713015"
                        z3="-2.549805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.792696"
                        y3="-0.961101"
                        z3="-2.295924"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.587769"
                        y3="-0.687226"
                        z3="-1.731577"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.778046"
                        y3="2.330712"
                        z3="1.931222"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.532245"
                        y3="1.70632"
                        z3="1.731714"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.929765"
                        y3="-1.288258"
                        z3="-1.471031"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.305591"
                        y3="-3.394087"
                        z3="-0.585973"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.398447"
                        y3="-2.197858"
                        z3="0.694075"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.124767"
                        y3="2.777866"
                        z3="-0.604368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.755766"
                        y3="4.307225"
                        z3="0.199865"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.184563"
                        y3="2.887629"
                        z3="1.152476"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.899459"
                        y3="-3.817436"
                        z3="-1.633009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.533229"
                        y3="-1.679061"
                        z3="2.013605"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.482661"
                        y3="-4.093748"
                        z3="-0.943882"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.214372"
                        y3="-3.15231"
                        z3="1.221954"/>
               </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 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a22" 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 a33" order="S"/>
                  <bond atomRefs2="a15 a34" 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 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" 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 a32" order="S"/>
                  <bond atomRefs2="a31 a46" 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:2.7224,-1.2185,-.7958;3.2951,2.239,-.7419;2.8801,.8875,-2.365;4.7171,.7112,-1.2687;4.5559,-.9065,.9482;2.7045,-.8179,2.0224;3.833,.9861,1.6642;-4.7341,.407,.5651;-2.3605,3.7771,.5393;-3.2806,-.311,-1.0164;-2.7816,1.5879,.2057;-3.9554,-1.4932,-1.2819;-.6249,-2.3793,1.7173;-1.0002,.4074,-.8506;-2.0735,-.0456,-1.7841;-1.4004,1.2601,.1659;1.2539,.4584,-.0198;2.6896,.0152,-.1913;.3163,-.0052,-.9376;-.4815,1.7041,1.1041;.8448,1.3201,.9936;-3.693,.5275,-.0504;3.4188,.9814,-1.1539;3.4609,-.1794,1.1361;-3.1902,2.9103,.3617;-3.8461,-2.481,-.206;-2.411,-2.7238,.1481;-4.652,3.2279,.2664;-1.544,-3.4092,-.6951;-1.8873,-2.2251,1.3331;-.2221,-3.5661,-.3161;.188,-3.0334,.897;-2.2646,.713,-2.5498;-1.7927,-.9611,-2.2959;.5878,-.6872,-1.7316;-.778,2.3307,1.9312;1.5322,1.7063,1.7317;-4.9298,-1.2883,-1.471;-4.3056,-3.3941,-.586;-4.3984,-2.1979,.6941;-5.1248,2.7779,-.6044;-4.7558,4.3072,.1999;-5.1846,2.8876,1.1525;-1.8995,-3.8174,-1.633;-2.5332,-1.6791,2.0136;.4827,-4.0937,-.9439;1.2144,-3.1523,1.222;</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">2639</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2718.5273</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1452.6483</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">-1801.67471542</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3679.84671783</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5481.52143325</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9800.22260863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4318.70117538</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04471420</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3596.69768140</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1795.02296597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00370566</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">117.999919245882</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">117.999919245882</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">235.999838491764</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-158.797473367881</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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15.5386 15.6360 15.7340 15.8687 16.0012 16.0077 16.0541 16.1605 16.3255 16.6048 16.6603 16.6967 16.8002 16.8650 17.2465 17.2886 17.5569 17.6807 17.8143 17.8573 17.9548 18.0998 18.1788 18.3872 18.4617 18.6248 18.6971 18.7206 18.8248 18.8806 19.0659 19.1913 19.4736 19.4919 19.5897 19.7620 20.0254 20.0475 20.1330 20.3596 20.3865 20.6197 20.7377 20.8413 20.9265 21.1203 21.2537 21.2645 21.4808 21.6141 21.6663 21.8502 22.0405 22.1096 22.1938 22.3267 22.3970 22.7158 22.8882 23.0101 23.0695 23.1061 23.1359 23.3123 23.5066 23.5456 23.7677 23.8560 24.0639 24.1683 24.2489 24.3828 24.4392 24.5507 24.7106 24.8565 24.9390 25.0665 25.1201 25.4223 25.4886 25.7169 25.7977 25.8628 26.0089 26.1695 26.2414 26.3417 26.5365 26.8595 26.8841 27.0434 27.1696 27.2984 27.5208 27.5933 27.7000 27.8826 28.0756 28.2460 28.3726 28.4306 28.5496 28.6954 28.9303 29.1261 29.2011 29.2637 29.3812 29.5991 29.7212 29.7736 29.9081 29.9884 30.1788 30.2370 30.4683 30.6471 30.7153 30.8294 30.9271 31.1678 31.3979 31.4298 31.5487 31.7522 31.8849 32.1209 32.1552 32.3497 32.3805 32.6348 32.7996 32.8805 32.9474 33.2515 33.2549 33.6548 33.8210 33.9283 34.0415 34.2693 34.3244 34.4640 34.5585 34.7774 34.9127 35.1204 35.1892 35.3022 35.4710 35.5163 35.7193 35.8018 35.9203 36.0091 36.3063 36.4495 36.5249 36.7747 36.9269 37.0642 37.1876 37.2962 37.5181 37.6638 37.9691 38.3226 38.3435 38.3795 38.5562 38.7636 38.9366 39.1424 39.2269 39.2852 39.4593 39.5177 39.6557 39.7753 39.9821 40.1258 40.2952 40.4341 40.5596 40.8994 40.9909 41.1162 41.3096 41.4302 41.6290 41.6937 41.9232 42.0990 42.1248 42.1590 42.3030 42.5944 42.6579 42.7632 42.8492 43.0527 43.2074 43.3049 43.4829 43.6567 43.8610 44.0442 44.1043 44.2605 44.4417 44.6120 44.7139 44.9077 45.0652 45.2081 45.2942 45.4062 45.5988 45.7783 45.9543 46.0366 46.1101 46.2794 46.7108 46.7961 46.8905 46.9649 47.1325 47.4195 47.6080 47.7790 48.0194 48.3097 48.4365 48.6010 48.7370 49.0042 49.1112 49.5002 49.5429 49.6228 49.8738 50.1438 50.4144 50.5156 50.6114 50.8594 50.9270 51.2795 51.3871 51.6095 51.7482 51.9513 52.0267 52.3040 52.5770 52.6230 53.0854 53.1765 53.3980 53.6142 53.7238 53.8018 54.1543 54.2359 54.2751 54.5043 54.7869 54.9467 55.3362 55.5047 55.5540 55.6341 55.7782 55.9128 56.1317 56.2117 56.3216 56.6509 56.7121 57.0147 57.5964 57.6539 57.7712 58.0421 58.3228 58.4706 58.7478 58.8657 59.0307 59.2599 59.2984 59.6285 59.8910 59.9404 60.1356 60.2184 60.3737 60.7196 60.9241 61.3143 61.3767 61.4531 61.7312 61.8510 62.2199 62.2814 62.9911 63.0971 63.1735 63.5506 63.5717 63.8156 64.1644 64.2965 64.3315 64.5644 64.7899 64.9286 65.1560 65.4108 65.5636 65.7125 65.7723 65.9262 66.1238 66.2762 66.4695 66.7663 66.8602 67.0466 67.3743 67.5583 67.7678 68.0548 68.3929 68.8025 69.0023 69.1667 69.2964 69.4738 69.7436 69.8001 70.0548 70.3068 70.4076 70.5081 70.5512 70.6499 70.8452 71.0868 71.3182 71.4464 71.7730 71.8098 72.1086 72.1995 72.4011 72.5044 72.5876 72.8746 73.1231 73.4053 73.6653 73.9074 74.0964 74.3597 74.6125 74.8182 75.1448 75.2487 75.4621 75.6167 75.8745 76.4774 76.7271 76.8407 77.0098 77.1569 77.3127 77.4469 77.5411 77.8115 77.8747 78.2817 78.4843 78.4894 78.8291 79.0092 79.0725 79.1085 79.2455 79.4444 79.6394 79.7551 79.8391 79.9164 80.2335 80.3767 80.4439 80.5087 80.6354 81.0527 81.1621 81.3218 81.6281 81.6949 81.9158 82.0162 82.1222 82.5106 82.5862 82.7096 82.8567 83.0249 83.0907 83.2872 83.5202 83.6461 83.7192 83.7663 83.9541 84.1939 84.3397 84.4555 84.5952 84.6816 84.8767 85.0681 85.0992 85.3046 85.3900 85.4405 85.5478 85.8182 85.8742 85.9761 86.0082 86.2298 86.3342 86.4666 86.5701 86.6535 86.8816 86.9899 87.1385 87.2289 87.3089 87.3449 87.4799 87.5584 87.7251 87.9584 88.0723 88.1365 88.2010 88.2297 88.5431 88.6211 88.7200 88.7704 88.9556 89.1270 89.2699 89.4831 89.6167 89.7223 89.8120 90.0386 90.0712 90.2831 90.4425 90.5735 90.6710 90.7590 91.0050 91.0758 91.2524 91.4904 91.6320 91.8069 91.8941 91.9470 92.1452 92.2910 92.3164 92.3956 92.6789 92.7667 92.8193 93.0133 93.0623 93.1832 93.4462 93.5398 93.8407 93.8928 93.9467 94.0366 94.3147 94.3820 94.5631 94.6925 94.8396 94.9447 95.0445 95.2301 95.3626 95.4293 95.5745 95.6598 95.7845 96.0515 96.2690 96.4429 96.4984 96.5507 96.6837 96.8220 96.8866 97.0633 97.2096 97.4125 97.5031 97.5698 97.7498 97.9265 98.1607 98.3191 98.4515 98.5845 98.6419 98.7149 98.8901 99.1375 99.3083 99.4857 99.6830 99.7185 99.8718 99.9790 100.1304 100.4371 100.5043 100.6219 100.7678 100.9861 101.1533 101.3362 101.4492 101.5550 101.8792 101.9473 102.0886 102.0982 102.6917 102.7904 102.9438 103.1977 103.2692 103.5504 103.7390 104.1614 104.3137 104.3778 104.4746 104.6153 104.7636 104.9230 105.2088 105.2510 105.3749 105.5005 105.6488 105.8243 106.1096 106.2469 106.4435 106.5922 106.6705 106.8547 107.0444 107.1849 107.3017 107.5842 107.7546 108.1631 108.2153 108.3466 108.4232 108.5266 108.8379 108.8920 109.0768 109.1431 109.3175 109.4839 109.7213 109.8640 110.0082 110.1271 110.3574 110.4700 110.6834 110.7470 110.9379 110.9860 111.1552 111.3846 111.5553 111.6777 111.8154 111.8442 112.0851 112.1701 112.2853 112.4499 112.7123 112.7987 112.9641 113.0493 113.1230 113.1808 113.4912 113.5653 113.7370 114.0518 114.0918 114.4379 114.6974 114.8376 114.9143 115.0422 115.2730 115.3975 115.4926 115.8557 115.9145 116.0241 116.1818 116.4154 116.6559 116.7743 116.9617 117.2295 117.3886 117.6244 117.7990 117.9362 118.0035 118.0922 118.2669 118.3227 118.5497 118.8255 119.0392 119.2136 119.2653 119.6275 119.6940 119.8600 120.0998 120.2989 120.3710 120.4905 120.7949 120.9858 121.1139 121.2765 121.6046 121.7935 121.8873 122.1183 122.2676 122.3450 122.9240 123.1065 123.2354 123.3786 123.7268 123.8060 124.1427 124.1716 124.3708 124.7415 124.7736 125.0214 125.4127 125.5212 125.8828 126.2342 126.3204 126.7099 126.9170 127.1506 127.5421 127.7766 127.9180 128.6148 128.8069 129.0220 129.7060 130.1089 130.2977 130.6972 130.9203 131.1560 131.2918 131.5760 131.9874 132.1030 132.2138 132.6605 133.1326 133.3737 134.0313 134.5605 134.6682 134.7909 135.1527 135.2152 135.5196 135.6117 135.7567 136.1039 136.3856 136.6199 136.9373 137.2001 137.2204 137.3948 137.7283 137.8760 138.4065 138.7940 138.9931 139.2750 139.4934 139.8828 139.9610 140.5292 140.5498 140.9928 141.0818 141.3913 141.7590 142.0685 142.2287 142.4465 142.7009 142.8931 143.1856 143.4587 143.5595 143.9431 144.2279 144.4033 144.4851 144.5244 144.6970 145.1362 145.4092 145.6587 145.8307 145.9958 146.3477 146.6557 146.8194 147.1966 147.2203 147.6346 148.0425 148.1241 148.3984 148.4658 148.9557 149.0988 149.3306 149.4442 149.5574 149.8604 149.9556 150.3463 150.5165 150.7386 150.7697 150.9545 151.2242 151.2867 151.6742 151.8252 152.1805 152.5797 152.7612 153.0845 153.3635 153.7219 154.1418 154.8765 155.2857 155.4715 155.8785 156.0476 156.6813 156.7909 157.1405 157.6118 157.7122 157.8208 158.2005 158.3920 158.8814 159.2112 159.6735 159.8470 160.5751 161.9284 161.9461 162.2913 163.1688 163.5904 164.3489 165.1019 165.5245 166.1561 166.5663 168.2918 168.8758 169.3985 170.6991 171.2502 171.5623 172.4127 173.1565 174.6471 176.4359 177.3191 177.6892 179.1879 179.6893 180.4097 182.1201 184.1201 184.6371 186.1004 186.9959 187.0322 188.1239 188.1385 188.1496 188.1969 188.2419 188.2879 188.3208 188.3683 188.4257 188.5235 188.5546 188.6210 188.7448 188.7896 188.8721 188.8919 189.0023 189.3913 189.8811 189.9330 191.7971 191.8771 192.0414 192.4264 192.4823 192.5385 192.6389 193.0877 193.7048 194.4193 194.5506 194.5639 194.7848 195.0036 195.7552 195.9326 196.3230 196.4569 197.1429 199.2683 199.3317 199.5731 200.8088 202.6338 203.0207 203.0711 203.2403 203.7359 204.1685 207.3213 207.6120 209.1716 209.7853 209.8905 210.6010 227.3355 228.0732 228.4378 228.5799 228.6780 229.0809 230.7411 232.0980 232.8212 233.2454 233.6625 234.4456 235.2153 236.1446 238.9256 239.1994 240.8131 241.0857 241.3065 241.5687 243.7516 244.2391 245.0446 245.3387 245.6458 245.9883 246.9400 247.2376 247.6142 247.8476 248.0086 250.4420 251.1985 251.3437 252.2781 619.6560 623.1890 624.6700 625.5091 630.0707 632.6520 634.3091 634.8621 636.8762 637.5922 638.4320 639.3560 639.9689 642.3567 643.9317 645.8793 646.5860 650.1137 657.3137 889.2351 892.0303 898.2008 905.2098 1197.7409 1201.1427 1559.9783 1560.6677 1562.0963 1562.7117 1564.0937 1565.3361 1569.6914</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">-0.201092 -0.155861 -0.157914 -0.158372 -0.155965 -0.156200 -0.158614 -0.498308 -0.486087 0.016613 -0.063963 -0.221824 -0.363175 -0.053038 -0.072147 0.123055 -0.027399 0.205852 -0.164442 -0.211278 -0.116566 0.318111 0.473952 0.491446 0.372886 -0.042514 0.049615 -0.250214 -0.188490 -0.028517 -0.125601 0.008394 0.130371 0.123464 0.141611 0.154552 0.146282 0.152572 0.116272 0.120703 0.121400 0.100576 0.115739 0.151412 0.127160 0.156262 0.139278</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">9.2011 9.1559 9.1579 9.1584 9.1560 9.1562 9.1586 8.4983 8.4861 6.9834 7.0640 7.2218 7.3632 6.0530 6.0721 5.8769 6.0274 5.7941 6.1644 6.2113 6.1166 5.6819 5.5260 5.5086 5.6271 6.0425 5.9504 6.2502 6.1885 6.0285 6.1256 5.9916 0.8696 0.8765 0.8584 0.8454 0.8537 0.8474 0.8837 0.8793 0.8786 0.8994 0.8843 0.8486 0.8728 0.8437 0.8607</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">-0.2011 -0.1559 -0.1579 -0.1584 -0.1560 -0.1562 -0.1586 -0.4983 -0.4861 0.0166 -0.0640 -0.2218 -0.3632 -0.0530 -0.0721 0.1231 -0.0274 0.2059 -0.1644 -0.2113 -0.1166 0.3181 0.4740 0.4914 0.3729 -0.0425 0.0496 -0.2502 -0.1885 -0.0285 -0.1256 0.0084 0.1304 0.1235 0.1416 0.1546 0.1463 0.1526 0.1163 0.1207 0.1214 0.1006 0.1157 0.1514 0.1272 0.1563 0.1393</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">1.0943 1.1614 1.1641 1.1606 1.1668 1.1547 1.1585 2.0065 2.0048 3.1493 3.0995 2.8826 3.0259 3.8260 3.9190 3.7441 3.6383 4.0189 3.9391 4.0557 4.0044 4.3789 4.4883 4.4661 4.0266 3.8460 3.5221 3.8955 3.9640 4.0470 3.8474 3.9652 0.9935 1.0101 1.0257 1.0152 1.0200 1.0216 1.0063 1.0066 1.0012 1.0188 1.0118 1.0064 1.0187 0.9915 1.0120</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">1.0943 1.1614 1.1641 1.1606 1.1668 1.1547 1.1585 2.0065 2.0048 3.1493 3.0995 2.8826 3.0259 3.8260 3.9190 3.7441 3.6383 4.0189 3.9391 4.0557 4.0044 4.3789 4.4883 4.4661 4.0266 3.8460 3.5221 3.8955 3.9640 4.0470 3.8474 3.9652 0.9935 1.0101 1.0257 1.0152 1.0200 1.0216 1.0063 1.0066 1.0012 1.0188 1.0118 1.0064 1.0187 0.9915 1.0120</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">1.0048 1.1402 1.1391 1.1416 1.1520 1.1284 1.1116 1.8889 1.8871 0.8831 0.8758 1.3297 0.9147 1.0304 1.1143 0.9365 0.9858 1.4959 1.4458 0.9382 1.3713 1.4047 0.9659 1.0274 1.4013 0.9619 1.3727 1.3622 0.9827 0.9585 0.9704 1.4953 0.9638 0.9524 0.9798 0.8851 0.9764 1.0431 1.3354 1.3561 0.9734 0.9829 0.9632 1.4403 0.9989 1.0014 1.3832 0.9888 0.9831</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">-0.032135933</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1801.706851356143</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-55.11982 53.60510 -1.51473 -7.86144 6.22060 -1.64084 -2.21036 0.00131 -2.20904</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.14112</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.98409</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
