<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="50">1 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.4469"
                        y3="-3.249682"
                        z3="-0.645052"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.639365"
                        y3="0.289048"
                        z3="-1.179082"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-6.472339"
                        y3="0.270116"
                        z3="0.955461"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.864681"
                        y3="2.010885"
                        z3="-0.168278"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.832237"
                        y3="-0.451319"
                        z3="0.042726"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.418575"
                        y3="1.67414"
                        z3="1.542175"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.619547"
                        y3="-0.316486"
                        z3="1.695561"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.391726"
                        y3="-1.624196"
                        z3="-2.569369"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.854869"
                        y3="2.893381"
                        z3="0.331727"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.642883"
                        y3="0.938175"
                        z3="-1.235964"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.999049"
                        y3="-0.94798"
                        z3="-0.440555"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.612613"
                        y3="0.260162"
                        z3="0.771517"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.919872"
                        y3="0.485756"
                        z3="0.166486"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.681223"
                        y3="-1.49482"
                        z3="-0.488255"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.474422"
                        y3="0.109436"
                        z3="-0.286399"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.366575"
                        y3="-0.335392"
                        z3="0.744109"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.688335"
                        y3="0.617058"
                        z3="-1.136807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.810462"
                        y3="-0.095529"
                        z3="1.259786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.698447"
                        y3="-1.143766"
                        z3="-0.622936"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.398769"
                        y3="-0.646458"
                        z3="-0.622046"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.802244"
                        y3="-1.076176"
                        z3="-1.568517"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.125839"
                        y3="-0.521579"
                        z3="-1.41808"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.384587"
                        y3="1.834945"
                        z3="0.654844"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.489091"
                        y3="-2.861454"
                        z3="-0.392104"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.7743"
                        y3="-0.11694"
                        z3="-0.667205"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.884096"
                        y3="-2.524955"
                        z3="-0.547001"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.94818"
                        y3="0.971118"
                        z3="2.008601"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.79436"
                        y3="-3.376137"
                        z3="-0.441956"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.875094"
                        y3="0.675753"
                        z3="-0.165435"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.813563"
                        y3="2.844715"
                        z3="2.117945"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.845909"
                        y3="3.480819"
                        z3="1.175773"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.893321"
                        y3="4.763012"
                        z3="0.839881"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.612897"
                        y3="1.165147"
                        z3="-0.967587"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.958174"
                        y3="-0.373943"
                        z3="-1.500191"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.13145"
                        y3="1.131027"
                        z3="-1.916113"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.64799"
                        y3="0.573253"
                        z3="1.453327"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.268543"
                        y3="-0.244527"
                        z3="2.193351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.215187"
                        y3="-1.0556"
                        z3="0.939001"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.236763"
                        y3="0.420669"
                        z3="-0.701975"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.805619"
                        y3="-0.63651"
                        z3="-2.247751"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.332166"
                        y3="-3.529947"
                        z3="-0.279631"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.034371"
                        y3="1.344372"
                        z3="2.454921"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.570727"
                        y3="1.834154"
                        z3="1.805775"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.441971"
                        y3="0.314421"
                        z3="2.722576"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.945917"
                        y3="-4.445355"
                        z3="-0.391135"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.57801"
                        y3="3.549827"
                        z3="2.451036"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.295402"
                        y3="2.466316"
                        z3="3.00007"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.051606"
                        y3="2.843945"
                        z3="0.797008"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.145942"
                        y3="5.20414"
                        z3="0.192932"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.670983"
                        y3="5.423825"
                        z3="1.207263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <formula concise="C20H18ClF3N2O6">
                  <atomArray count="20 18 1 3 2 6" elementType="C H Cl F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.67200959999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4469,-3.2497,-.6451;-6.6394,.289,-1.1791;-6.4723,.2701,.9555;-5.8647,2.0109,-.1683;3.8322,-.4513,.0427;3.4186,1.6741,1.5422;-1.6195,-.3165,1.6956;-2.3917,-1.6242,-2.5694;4.8549,2.8934,.3317;2.6429,.9382,-1.236;-1.999,-.948,-.4406;-3.6126,.2602,.7715;4.9199,.4858,.1665;-.6812,-1.4948,-.4883;-4.4744,.1094,-.2864;-2.3666,-.3354,.7441;5.6883,.6171,-1.1368;5.8105,-.0955,1.2598;1.6984,-1.1438,-.6229;.3988,-.6465,-.622;-2.8022,-1.0762,-1.5685;-4.1258,-.5216,-1.4181;4.3846,1.8349,.6548;-.4891,-2.8615,-.3921;2.7743,-.1169,-.6672;1.8841,-2.525,-.547;-3.9482,.9711,2.0086;.7944,-3.3761,-.442;-5.8751,.6758,-.1654;2.8136,2.8447,2.1179;1.8459,3.4808,1.1758;1.8933,4.763,.8399;6.6129,1.1651,-.9676;5.9582,-.3739,-1.5002;5.1315,1.131,-1.9161;6.648,.5733,1.4533;5.2685,-.2445,2.1934;6.2152,-1.0556,.939;.2368,.4207,-.702;-4.8056,-.6365,-2.2478;-1.3322,-3.5299,-.2796;-3.0344,1.3444,2.4549;-4.5707,1.8342,1.8058;-4.442,.3144,2.7226;.9459,-4.4454,-.3911;3.578,3.5498,2.451;2.2954,2.4663,3.0001;1.0516,2.8439,.797;1.1459,5.2041,.1929;2.671,5.4238,1.2073;</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">1768</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">244</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1255</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3545.9903218830 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.316e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.550 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">0.267 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.824 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.44690024"
                                 y3="-3.24968178"
                                 z3="-0.64505188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.63936508"
                                 y3="0.28904815"
                                 z3="-1.17908218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-6.47233853"
                                 y3="0.27011553"
                                 z3="0.95546084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.86468069"
                                 y3="2.01088477"
                                 z3="-0.16827841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.83223662"
                                 y3="-0.45131913"
                                 z3="0.04272647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.41857499"
                                 y3="1.67414002"
                                 z3="1.54217466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.61954699"
                                 y3="-0.31648631"
                                 z3="1.69556062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.39172597"
                                 y3="-1.6241965"
                                 z3="-2.56936865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.85486869"
                                 y3="2.893381"
                                 z3="0.33172701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.64288314"
                                 y3="0.93817549"
                                 z3="-1.2359645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.99904918"
                                 y3="-0.94797992"
                                 z3="-0.44055452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.61261283"
                                 y3="0.26016212"
                                 z3="0.77151686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.91987221"
                                 y3="0.48575593"
                                 z3="0.16648572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.68122256"
                                 y3="-1.49482019"
                                 z3="-0.48825504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.47442168"
                                 y3="0.10943559"
                                 z3="-0.28639885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.36657461"
                                 y3="-0.33539226"
                                 z3="0.74410926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.68833471"
                                 y3="0.61705759"
                                 z3="-1.13680654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.81046152"
                                 y3="-0.09552871"
                                 z3="1.25978603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.69844651"
                                 y3="-1.14376602"
                                 z3="-0.6229359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.39876925"
                                 y3="-0.64645842"
                                 z3="-0.62204623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.80224388"
                                 y3="-1.0761757"
                                 z3="-1.5685171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.12583942"
                                 y3="-0.52157938"
                                 z3="-1.41807979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.38458706"
                                 y3="1.83494485"
                                 z3="0.65484372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.48909124"
                                 y3="-2.86145405"
                                 z3="-0.39210411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.77430039"
                                 y3="-0.11693971"
                                 z3="-0.66720539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.88409626"
                                 y3="-2.52495515"
                                 z3="-0.54700064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.94817969"
                                 y3="0.97111778"
                                 z3="2.00860099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.7943597"
                                 y3="-3.37613699"
                                 z3="-0.44195612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.87509378"
                                 y3="0.67575318"
                                 z3="-0.16543513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.81356318"
                                 y3="2.84471508"
                                 z3="2.11794463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.8459089"
                                 y3="3.4808188"
                                 z3="1.17577311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.89332087"
                                 y3="4.76301155"
                                 z3="0.83988136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.61289738"
                                 y3="1.16514667"
                                 z3="-0.9675873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.95817399"
                                 y3="-0.37394334"
                                 z3="-1.5001907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.13145027"
                                 y3="1.13102683"
                                 z3="-1.91611262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.64798965"
                                 y3="0.57325254"
                                 z3="1.45332701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.26854308"
                                 y3="-0.24452741"
                                 z3="2.19335115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.21518672"
                                 y3="-1.0556002"
                                 z3="0.93900107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.23676335"
                                 y3="0.42066907"
                                 z3="-0.70197522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.80561871"
                                 y3="-0.63650963"
                                 z3="-2.24775067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.33216623"
                                 y3="-3.52994705"
                                 z3="-0.27963059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.03437142"
                                 y3="1.34437208"
                                 z3="2.45492097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.57072692"
                                 y3="1.8341541"
                                 z3="1.8057752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.44197119"
                                 y3="0.31442079"
                                 z3="2.72257587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.94591749"
                                 y3="-4.44535455"
                                 z3="-0.39113451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.57801025"
                                 y3="3.54982686"
                                 z3="2.45103618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.2954023"
                                 y3="2.46631586"
                                 z3="3.00006972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.05160618"
                                 y3="2.84394539"
                                 z3="0.79700776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.14594201"
                                 y3="5.20414005"
                                 z3="0.19293168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.67098258"
                                 y3="5.42382482"
                                 z3="1.20726291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H18ClF3N2O6">
                           <atomArray count="20 18 1 3 2 6" elementType="C H Cl F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.67200959999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4469,-3.2497,-.6451;-6.6394,.289,-1.1791;-6.4723,.2701,.9555;-5.8647,2.0109,-.1683;3.8322,-.4513,.0427;3.4186,1.6741,1.5422;-1.6195,-.3165,1.6956;-2.3917,-1.6242,-2.5694;4.8549,2.8934,.3317;2.6429,.9382,-1.236;-1.999,-.948,-.4406;-3.6126,.2602,.7715;4.9199,.4858,.1665;-.6812,-1.4948,-.4883;-4.4744,.1094,-.2864;-2.3666,-.3354,.7441;5.6883,.6171,-1.1368;5.8105,-.0955,1.2598;1.6984,-1.1438,-.6229;.3988,-.6465,-.622;-2.8022,-1.0762,-1.5685;-4.1258,-.5216,-1.4181;4.3846,1.8349,.6548;-.4891,-2.8615,-.3921;2.7743,-.1169,-.6672;1.8841,-2.525,-.547;-3.9482,.9711,2.0086;.7944,-3.3761,-.442;-5.8751,.6758,-.1654;2.8136,2.8447,2.1179;1.8459,3.4808,1.1758;1.8933,4.763,.8399;6.6129,1.1651,-.9676;5.9582,-.3739,-1.5002;5.1315,1.131,-1.9161;6.648,.5733,1.4533;5.2685,-.2445,2.1934;6.2152,-1.0556,.939;.2368,.4207,-.702;-4.8056,-.6365,-2.2478;-1.3322,-3.5299,-.2796;-3.0344,1.3444,2.4549;-4.5707,1.8342,1.8058;-4.442,.3144,2.7226;.9459,-4.4454,-.3911;3.578,3.5498,2.451;2.2954,2.4663,3.0001;1.0516,2.8439,.797;1.1459,5.2041,.1929;2.671,5.4238,1.2073;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.4469"
                        y3="-3.249682"
                        z3="-0.645052"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.639365"
                        y3="0.289048"
                        z3="-1.179082"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-6.472339"
                        y3="0.270116"
                        z3="0.955461"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.864681"
                        y3="2.010885"
                        z3="-0.168278"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.832237"
                        y3="-0.451319"
                        z3="0.042726"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.418575"
                        y3="1.67414"
                        z3="1.542175"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.619547"
                        y3="-0.316486"
                        z3="1.695561"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.391726"
                        y3="-1.624196"
                        z3="-2.569369"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.854869"
                        y3="2.893381"
                        z3="0.331727"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.642883"
                        y3="0.938175"
                        z3="-1.235964"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.999049"
                        y3="-0.94798"
                        z3="-0.440555"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.612613"
                        y3="0.260162"
                        z3="0.771517"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.919872"
                        y3="0.485756"
                        z3="0.166486"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.681223"
                        y3="-1.49482"
                        z3="-0.488255"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.474422"
                        y3="0.109436"
                        z3="-0.286399"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.366575"
                        y3="-0.335392"
                        z3="0.744109"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.688335"
                        y3="0.617058"
                        z3="-1.136807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.810462"
                        y3="-0.095529"
                        z3="1.259786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.698447"
                        y3="-1.143766"
                        z3="-0.622936"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.398769"
                        y3="-0.646458"
                        z3="-0.622046"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.802244"
                        y3="-1.076176"
                        z3="-1.568517"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.125839"
                        y3="-0.521579"
                        z3="-1.41808"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.384587"
                        y3="1.834945"
                        z3="0.654844"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.489091"
                        y3="-2.861454"
                        z3="-0.392104"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.7743"
                        y3="-0.11694"
                        z3="-0.667205"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.884096"
                        y3="-2.524955"
                        z3="-0.547001"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.94818"
                        y3="0.971118"
                        z3="2.008601"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.79436"
                        y3="-3.376137"
                        z3="-0.441956"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.875094"
                        y3="0.675753"
                        z3="-0.165435"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.813563"
                        y3="2.844715"
                        z3="2.117945"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.845909"
                        y3="3.480819"
                        z3="1.175773"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.893321"
                        y3="4.763012"
                        z3="0.839881"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.612897"
                        y3="1.165147"
                        z3="-0.967587"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.958174"
                        y3="-0.373943"
                        z3="-1.500191"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.13145"
                        y3="1.131027"
                        z3="-1.916113"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.64799"
                        y3="0.573253"
                        z3="1.453327"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.268543"
                        y3="-0.244527"
                        z3="2.193351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.215187"
                        y3="-1.0556"
                        z3="0.939001"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.236763"
                        y3="0.420669"
                        z3="-0.701975"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.805619"
                        y3="-0.63651"
                        z3="-2.247751"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.332166"
                        y3="-3.529947"
                        z3="-0.279631"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.034371"
                        y3="1.344372"
                        z3="2.454921"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.570727"
                        y3="1.834154"
                        z3="1.805775"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.441971"
                        y3="0.314421"
                        z3="2.722576"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.945917"
                        y3="-4.445355"
                        z3="-0.391135"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.57801"
                        y3="3.549827"
                        z3="2.451036"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.295402"
                        y3="2.466316"
                        z3="3.00007"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.051606"
                        y3="2.843945"
                        z3="0.797008"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.145942"
                        y3="5.20414"
                        z3="0.192932"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.670983"
                        y3="5.423825"
                        z3="1.207263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <formula concise="C20H18ClF3N2O6">
                  <atomArray count="20 18 1 3 2 6" elementType="C H Cl F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.67200959999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4469,-3.2497,-.6451;-6.6394,.289,-1.1791;-6.4723,.2701,.9555;-5.8647,2.0109,-.1683;3.8322,-.4513,.0427;3.4186,1.6741,1.5422;-1.6195,-.3165,1.6956;-2.3917,-1.6242,-2.5694;4.8549,2.8934,.3317;2.6429,.9382,-1.236;-1.999,-.948,-.4406;-3.6126,.2602,.7715;4.9199,.4858,.1665;-.6812,-1.4948,-.4883;-4.4744,.1094,-.2864;-2.3666,-.3354,.7441;5.6883,.6171,-1.1368;5.8105,-.0955,1.2598;1.6984,-1.1438,-.6229;.3988,-.6465,-.622;-2.8022,-1.0762,-1.5685;-4.1258,-.5216,-1.4181;4.3846,1.8349,.6548;-.4891,-2.8615,-.3921;2.7743,-.1169,-.6672;1.8841,-2.525,-.547;-3.9482,.9711,2.0086;.7944,-3.3761,-.442;-5.8751,.6758,-.1654;2.8136,2.8447,2.1179;1.8459,3.4808,1.1758;1.8933,4.763,.8399;6.6129,1.1651,-.9676;5.9582,-.3739,-1.5002;5.1315,1.131,-1.9161;6.648,.5733,1.4533;5.2685,-.2445,2.1934;6.2152,-1.0556,.939;.2368,.4207,-.702;-4.8056,-.6365,-2.2478;-1.3322,-3.5299,-.2796;-3.0344,1.3444,2.4549;-4.5707,1.8342,1.8058;-4.442,.3144,2.7226;.9459,-4.4454,-.3911;3.578,3.5498,2.451;2.2954,2.4663,3.0001;1.0516,2.8439,.797;1.1459,5.2041,.1929;2.671,5.4238,1.2073;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">Cl F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.3800 1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2878</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2968.2696</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1650.5513</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2093.81506639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3545.99032188</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5639.80538827</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9929.34398153</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4289.53859326</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04748009</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4180.63979247</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2086.82472609</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00334975</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">121.999936718603</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">121.999936718603</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">243.999873437207</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-168.847350254715</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1255">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 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                            dictRef="cc:energy"
                            size="1255"
                            units="nonsi:electronvolt">-2765.4656 -675.9132 -675.9024 -675.8878 -525.0100 -524.8589 -523.3881 -523.2783 -523.1784 -523.1446 -394.8389 -394.5677 -287.2991 -284.1799 -283.7963 -283.5151 -283.3742 -282.5392 -282.1442 -282.0525 -281.4064 -281.2574 -280.8405 -280.6968 -280.4914 -280.4313 -280.4261 -280.3353 -279.8090 -279.5494 -279.5301 -279.3730 -260.7403 -199.5802 -199.3414 -199.3245 -39.8294 -37.2600 -37.2305 -34.2704 -33.6540 -33.3017 -32.3118 -31.5042 -31.3248 -30.4763 -29.6458 -28.0766 -26.4928 -25.9611 -25.8032 -24.9045 -24.5833 -24.2562 -23.2179 -23.0320 -22.7493 -22.1556 -21.7860 -21.5883 -21.1025 -20.2966 -20.1938 -19.9345 -19.7967 -19.7859 -19.3694 -18.7634 -18.5159 -18.1788 -18.0350 -17.2229 -16.8999 -16.7866 -16.6988 -16.5388 -16.3802 -16.3173 -16.1929 -16.0384 -15.8129 -15.7463 -15.6579 -15.4914 -15.3437 -15.2130 -15.0797 -14.9894 -14.9332 -14.8618 -14.7682 -14.7174 -14.5725 -14.4797 -14.2373 -14.0958 -13.9700 -13.9350 -13.6672 -13.4666 -13.2689 -13.2234 -13.1071 -12.9261 -12.8864 -12.5686 -12.5409 -12.3756 -12.2552 -12.1324 -11.5257 -11.2888 -11.2814 -11.1686 -10.9230 -10.6939 -10.5468 -10.5194 -9.9347 -9.8303 -9.4311 -9.3787 0.1754 0.3537 1.0795 2.0096 2.0587 2.1865 2.7795 3.0794 3.2615 3.5523 4.0686 4.1667 4.2883 4.4153 4.4999 4.6044 4.7338 4.8590 4.8961 4.9437 5.0234 5.1396 5.2235 5.4453 5.5010 5.5435 5.6939 5.7216 5.9642 6.0103 6.1031 6.1234 6.2228 6.4158 6.4278 6.4736 6.6570 6.7067 6.7765 6.9385 6.9605 7.0352 7.1604 7.2698 7.4972 7.5547 7.6393 7.7890 7.8754 7.9993 8.0929 8.2302 8.2931 8.4183 8.5766 8.6803 8.7809 8.8338 8.9072 9.0262 9.0455 9.1758 9.2796 9.3561 9.5687 9.6476 9.8592 9.8853 9.9683 9.9853 10.1436 10.1701 10.1856 10.2685 10.4323 10.4599 10.6532 10.7785 10.8419 10.9657 11.0024 11.2664 11.3136 11.3773 11.4597 11.4946 11.5865 11.6754 11.7258 11.8982 11.9957 12.1529 12.2015 12.2857 12.4004 12.4569 12.5668 12.6727 12.6948 12.7514 12.8656 12.9860 13.1676 13.2962 13.3882 13.4583 13.5977 13.6279 13.8046 13.9446 13.9781 14.0382 14.1283 14.1705 14.2489 14.3378 14.4485 14.4838 14.5353 14.6383 14.7300 14.7909 14.8498 14.9291 14.9770 15.1533 15.2054 15.3261 15.4197 15.5120 15.7007 15.7724 15.8280 16.0816 16.1651 16.2035 16.2963 16.4491 16.5071 16.6323 16.8221 16.9501 16.9789 17.0311 17.2894 17.3233 17.4517 17.5493 17.6485 17.8220 17.8969 17.9797 18.0799 18.1877 18.2997 18.4017 18.5824 18.6272 18.6795 18.8833 18.9716 19.0884 19.2699 19.3995 19.5689 19.7655 19.8523 19.9180 20.0920 20.1474 20.2427 20.4369 20.5737 20.7355 20.9147 21.0710 21.1554 21.2114 21.4851 21.6126 21.6704 21.7294 21.7867 21.9275 21.9944 22.1932 22.2416 22.4557 22.5387 22.6382 22.7110 22.8798 22.9934 23.1346 23.1575 23.3944 23.6277 23.7701 23.9330 23.9781 24.0616 24.1245 24.2813 24.3825 24.4739 24.6343 24.7792 24.8938 25.0968 25.1809 25.2925 25.5318 25.5637 25.6438 25.7292 25.8837 26.0038 26.1162 26.2759 26.3306 26.5177 26.6072 26.7665 26.8167 26.9315 27.1050 27.1655 27.2082 27.4243 27.6090 27.8203 27.9213 27.9401 28.1996 28.2423 28.2813 28.3849 28.4325 28.5652 28.8499 29.0648 29.1589 29.3104 29.3795 29.5477 29.6483 29.7099 29.9233 30.0862 30.2308 30.2499 30.3668 30.5665 30.5959 30.7127 30.7654 30.8965 30.9873 31.2349 31.2896 31.5504 31.7094 31.9133 32.0701 32.1273 32.3183 32.3623 32.4804 32.5653 32.6838 32.8077 33.0119 33.1180 33.1798 33.4089 33.6015 33.7069 33.8723 34.0446 34.1824 34.2293 34.3016 34.5195 34.6377 34.8566 35.0076 35.1530 35.3886 35.4794 35.6406 35.6968 35.7554 36.0709 36.1929 36.3576 36.4782 36.7166 36.7580 36.9317 37.0560 37.2135 37.3256 37.4860 37.6716 37.7985 37.9083 38.0238 38.1458 38.3480 38.4825 38.5906 38.6862 38.7564 39.0672 39.0898 39.3494 39.5036 39.6166 39.9326 40.0652 40.1273 40.2778 40.6115 40.6921 40.8387 40.9456 41.0346 41.1603 41.4503 41.5529 41.6641 41.7588 41.9147 42.0625 42.2067 42.4068 42.4864 42.5630 42.6934 42.9076 42.9476 42.9632 43.1631 43.3409 43.4950 43.6622 43.7050 44.0314 44.0568 44.1620 44.2608 44.4801 44.5446 44.6793 44.8155 44.9524 45.0001 45.1247 45.1840 45.3631 45.4598 45.5754 45.6955 45.7782 45.8278 46.0488 46.2135 46.4079 46.6072 46.6919 46.7628 46.9912 47.1158 47.3572 47.4043 47.6468 47.7750 47.9500 48.0831 48.2568 48.6649 48.8523 48.9431 49.0143 49.0736 49.3750 49.6236 49.6735 49.7648 49.9181 50.1981 50.4176 50.5214 50.6983 50.9225 51.0270 51.2521 51.3349 51.4423 51.6135 51.9750 52.1459 52.1952 52.4731 52.6837 52.7307 52.8549 53.0865 53.2287 53.4271 53.5831 53.9508 54.0764 54.2575 54.6845 54.8318 55.3508 55.5424 55.7298 55.8290 55.8744 56.0990 56.1949 56.3308 56.6107 56.7989 56.9759 57.2147 57.3354 57.5441 57.6256 57.9341 58.0203 58.1549 58.2744 58.4384 58.5956 58.8306 58.9479 59.0677 59.1468 59.3066 59.5864 59.7533 60.0322 60.0555 60.3947 60.5799 60.7247 60.8180 61.0481 61.3547 61.4091 61.8032 62.0746 62.1112 62.3434 62.4886 62.7638 62.9257 63.0154 63.1355 63.2946 63.3754 63.5005 63.6803 63.7809 64.2353 64.2697 64.7803 64.8447 64.9888 65.0930 65.2803 65.3738 65.4880 65.8391 65.9711 66.0766 66.3045 66.4415 66.6494 66.8407 66.9028 67.0851 67.1854 67.3111 67.4563 67.6602 67.7518 68.0145 68.2521 68.5566 68.7710 68.9494 69.3688 69.8152 70.1545 70.2393 70.5265 70.5384 70.9462 71.2658 71.5193 71.7489 71.7981 72.1067 72.2232 72.3705 72.9122 73.0166 73.4198 73.7079 73.8750 73.9340 74.1814 74.3250 74.4324 74.5523 74.7967 75.1445 75.5180 75.5709 75.7205 75.8046 76.1252 76.2545 76.3168 76.5032 76.6716 76.7022 76.9482 77.1591 77.3171 77.5334 77.6659 77.7197 78.0150 78.2605 78.3279 78.4789 78.7098 78.7897 79.0127 79.0380 79.0640 79.3232 79.3918 79.5433 79.5613 79.7214 79.8327 79.9057 80.0356 80.3393 80.4188 80.4609 80.4968 80.6014 80.7468 80.8242 80.9299 81.1362 81.2926 81.3377 81.4755 81.6133 81.6363 81.9550 81.9705 82.2260 82.3036 82.3968 82.6009 82.7164 82.8102 82.9485 83.2299 83.2969 83.4163 83.5365 83.7431 83.7778 83.8628 84.1410 84.2012 84.2730 84.4049 84.5914 84.7929 84.8729 84.9914 85.2342 85.3074 85.3748 85.5378 85.6609 85.8099 85.8913 86.0895 86.2732 86.4001 86.4818 86.5408 86.6425 86.8181 86.9890 87.1380 87.1835 87.3411 87.5667 87.7238 87.8201 87.9072 87.9995 88.0726 88.1782 88.2869 88.4247 88.6810 88.7956 89.0282 89.0504 89.0895 89.2010 89.3464 89.4529 89.6086 89.6715 89.8520 89.9588 90.0981 90.2708 90.4294 90.5107 90.6769 90.7640 90.8471 90.9847 91.0420 91.1487 91.3688 91.5205 91.7446 91.7977 91.8630 92.0322 92.1858 92.3786 92.4292 92.5924 92.5990 92.8192 92.9456 93.0962 93.1632 93.2014 93.3398 93.5484 93.7116 93.9171 94.0740 94.2165 94.3165 94.3739 94.4825 94.5842 94.7425 94.9214 94.9791 95.0107 95.1613 95.2027 95.3642 95.5587 95.7813 95.8026 95.9590 96.1109 96.3083 96.4678 96.5971 96.6315 96.8721 96.9457 97.1334 97.3887 97.4415 97.5650 97.6944 97.7789 97.9545 98.1287 98.1813 98.3289 98.4321 98.4920 98.7413 98.9362 99.0129 99.2009 99.2916 99.6157 99.7931 99.8290 100.1348 100.2002 100.3006 100.3953 100.5745 100.7658 100.8832 100.9341 101.0172 101.3885 101.4194 101.7446 101.8896 102.0244 102.2168 102.2539 102.4115 102.5704 102.7192 102.9337 103.0505 103.2436 103.4047 103.7969 104.0019 104.0140 104.2155 104.3605 104.4577 104.6700 104.7619 104.7928 104.9696 105.0929 105.1694 105.4346 105.4694 105.5232 105.8853 105.9623 106.0900 106.4112 106.4993 106.9654 107.0717 107.1733 107.2753 107.5473 107.6233 107.7913 108.0492 108.1992 108.4227 108.5511 108.6154 108.9351 108.9970 109.2252 109.7091 109.8569 109.9140 110.0292 110.2062 110.3974 110.5369 110.6866 110.7308 110.7680 111.0617 111.0890 111.3660 111.4564 111.6618 111.8497 112.0169 112.1152 112.2711 112.4334 112.7088 112.7829 112.9449 113.2025 113.3390 113.6086 113.8723 114.0245 114.0665 114.2040 114.3845 114.5117 114.8345 114.8943 114.9927 115.0511 115.2088 115.3034 115.4914 115.5827 115.9594 116.1285 116.2110 116.3015 116.3760 116.6382 116.7786 116.9252 116.9838 117.0869 117.3335 117.6062 117.6150 117.8559 117.9279 118.0660 118.3156 118.5535 118.6437 118.8719 119.0022 119.2074 119.3658 119.4236 119.6454 120.0263 120.0870 120.3370 120.4724 120.6665 120.6909 121.1779 121.3815 121.5798 121.6998 121.8884 122.1153 122.6125 122.6336 122.7891 123.1428 123.5284 123.7918 123.8966 124.2617 124.4156 125.0206 125.1638 125.4196 125.5856 126.1066 126.3014 126.4539 126.5906 126.9754 127.0996 127.1836 127.4503 127.6250 127.7675 128.5122 128.7392 128.8317 129.2480 129.5003 129.7050 129.7936 130.1172 130.3786 130.5347 130.6967 131.1245 131.3866 131.5054 131.6569 131.8768 132.3932 132.6054 132.8345 133.0904 133.2368 133.3043 133.6943 133.8776 133.9974 134.0386 134.8001 135.2169 135.7258 135.8428 136.0328 136.4472 136.5454 136.8407 137.0352 137.3759 137.4711 137.7818 138.1185 138.2016 138.5501 138.7350 139.0126 139.4210 139.8233 140.1620 140.3478 141.0507 141.0754 141.3406 141.4822 141.7611 142.3713 142.5247 142.7815 142.9008 143.1523 143.3024 143.4495 143.5812 143.6852 143.9224 144.2066 144.3693 144.5801 144.7955 144.9714 145.0854 145.3032 145.3394 145.6210 145.6550 146.0427 146.2650 146.3156 146.6940 146.7803 147.0892 147.5472 147.9948 148.2466 148.4131 148.4523 148.6310 148.9082 148.9705 149.2706 149.6815 149.9132 150.0527 150.0944 150.3080 150.4032 150.4614 150.5091 150.8650 150.8877 151.2469 151.3373 151.4793 151.6222 151.9439 152.1580 152.5119 152.7646 153.0387 153.0998 153.3340 153.6891 154.0242 154.3098 154.6901 154.8708 155.2833 155.5840 156.0944 156.2757 156.4781 156.6223 156.9550 157.1936 157.5012 157.5195 157.6714 158.1847 158.4767 158.9535 159.0809 159.4596 160.5380 160.8611 161.1008 161.3148 161.6177 161.9112 163.5432 163.8126 164.6071 165.5858 166.0680 166.6778 167.3850 168.5291 168.9605 169.1808 170.3907 170.9278 171.9554 172.2606 172.6152 173.3212 174.3481 174.5346 175.5146 175.9145 177.0653 177.0742 177.7089 177.9642 178.5562 179.0932 179.2384 179.9149 180.2205 180.9221 182.9645 183.1362 185.2816 185.7114 186.1759 186.4180 187.0106 187.6721 187.7852 188.0698 188.1663 188.1883 188.2358 188.4582 188.5550 188.6020 188.6943 188.9454 188.9890 189.2246 189.3566 191.2077 191.9015 192.2216 192.8453 192.9231 194.0166 194.1391 194.2279 194.3495 195.3085 195.8047 195.8537 196.0251 196.4296 196.5576 198.2556 198.8887 199.5048 201.0553 202.6650 202.9966 204.4597 204.8649 205.5162 206.8133 206.9950 208.1141 209.1366 210.0568 222.3432 223.6252 224.2234 227.5100 227.7875 228.5091 228.8074 230.1526 232.3575 233.3434 235.2418 238.9381 240.7933 241.5403 244.1857 245.8028 246.8612 247.1869 250.1646 251.1595 295.2217 298.9091 313.1031 615.9096 622.8201 623.5013 625.7817 626.6614 627.4639 632.0631 634.1429 636.2199 637.1765 637.8568 642.3000 643.8306 644.2001 645.6967 646.6148 647.2799 649.8663 650.7406 653.6724 715.6745 902.9082 907.4889 1199.1702 1199.7609 1200.7067 1201.4331 1210.4195 1214.2251 1558.6185 1559.8852 1564.9526</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="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="50">-0.057436 -0.158351 -0.161815 -0.162046 -0.279044 -0.270035 -0.467889 -0.462257 -0.425916 -0.433547 -0.059186 -0.102132 0.310859 0.071715 0.009099 0.410579 -0.308521 -0.290646 0.074216 -0.147931 0.347248 -0.157452 0.325186 -0.182796 0.435862 0.027872 -0.191197 -0.102147 0.536701 0.065886 -0.196639 -0.242782 0.108914 0.110312 0.114922 0.110594 0.115371 0.109726 0.140473 0.138431 0.154417 0.115641 0.130300 0.138643 0.138988 0.108652 0.117886 0.142131 0.130144 0.118994</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="50">17.0574 9.1584 9.1618 9.1620 8.2790 8.2700 8.4679 8.4623 8.4259 8.4335 7.0592 7.1021 5.6891 5.9283 5.9909 5.5894 6.3085 6.2906 5.9258 6.1479 5.6528 6.1575 5.6748 6.1828 5.5641 5.9721 6.1912 6.1021 5.4633 5.9341 6.1966 6.2428 0.8911 0.8897 0.8851 0.8894 0.8846 0.8903 0.8595 0.8616 0.8456 0.8844 0.8697 0.8614 0.8610 0.8913 0.8821 0.8579 0.8699 0.8810</array>
                     <array dataType="xsd:double" dictRef="o:za" size="50">17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="50">-0.0574 -0.1584 -0.1618 -0.1620 -0.2790 -0.2700 -0.4679 -0.4623 -0.4259 -0.4335 -0.0592 -0.1021 0.3109 0.0717 0.0091 0.4106 -0.3085 -0.2906 0.0742 -0.1479 0.3472 -0.1575 0.3252 -0.1828 0.4359 0.0279 -0.1912 -0.1021 0.5367 0.0659 -0.1966 -0.2428 0.1089 0.1103 0.1149 0.1106 0.1154 0.1097 0.1405 0.1384 0.1544 0.1156 0.1303 0.1386 0.1390 0.1087 0.1179 0.1421 0.1301 0.1190</array>
                     <array dataType="xsd:double" dictRef="o:va" size="50">1.2582 1.1526 1.1486 1.1442 2.1703 2.1449 2.0473 2.0502 2.0919 2.0735 3.1194 3.3577 3.7993 3.6743 3.9742 4.2323 3.9350 3.9220 3.6541 4.1217 4.2159 3.8711 4.2288 4.1169 4.1256 3.9829 3.8599 3.9793 4.4172 3.8505 3.8050 3.9498 1.0086 1.0060 1.0158 1.0064 1.0131 1.0038 1.0277 1.0214 1.0028 1.0114 1.0062 0.9878 1.0098 1.0091 0.9948 1.0006 1.0021 1.0071</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="50">1.2582 1.1526 1.1486 1.1442 2.1703 2.1449 2.0473 2.0502 2.0919 2.0735 3.1194 3.3577 3.7993 3.6743 3.9742 4.2323 3.9350 3.9220 3.6541 4.1217 4.2159 3.8711 4.2288 4.1169 4.1256 3.9829 3.8599 3.9793 4.4172 3.8505 3.8050 3.9498 1.0086 1.0060 1.0158 1.0064 1.0131 1.0038 1.0277 1.0214 1.0028 1.0114 1.0062 0.9878 1.0098 1.0091 0.9948 1.0006 1.0021 1.0071</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="50">-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 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.1137 1.1501 1.1295 1.1266 0.8689 1.1967 1.1966 0.8664 1.8927 1.8979 1.9798 1.8753 0.7934 1.1564 1.0997 1.2102 1.1514 0.8939 0.9673 0.9318 0.9467 1.4640 1.4179 1.6645 0.9847 0.9747 0.9896 0.9799 0.9791 0.9783 0.9871 1.4116 0.9516 1.3125 0.9494 1.1267 0.9635 1.4600 0.9759 1.4043 0.9724 0.9693 0.9756 0.9756 0.9448 1.0049 0.9756 1.8992 0.9740 0.9909 0.9969</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 25 1 28 2 28 3 28 4 12 4 24 5 22 5 29 6 15 7 20 8 22 9 24 10 13 10 15 10 20 11 14 11 15 11 26 12 16 12 17 12 22 13 19 13 23 14 21 14 28 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 24 18 25 19 38 20 21 21 39 23 27 23 40 25 27 26 41 26 42 26 43 27 44 29 30 29 45 29 46 30 31 30 47 31 48 31 49</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028195391</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2093.843261776964</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">40.65281 -42.37111 -1.71830 16.77587 -17.12361 -0.34774 12.02203 -9.94227 2.07976</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.72009</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.91392</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
