<?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">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.009226"
                        y3="0.705267"
                        z3="2.055443"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.243334"
                        y3="-1.278598"
                        z3="-2.499225"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.224249"
                        y3="-1.706309"
                        z3="-3.210658"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.312119"
                        y3="-2.991893"
                        z3="-1.756886"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.539802"
                        y3="1.579334"
                        z3="1.892868"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.547385"
                        y3="-2.568242"
                        z3="0.884762"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.206025"
                        y3="1.626976"
                        z3="-0.911932"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.253477"
                        y3="-2.175515"
                        z3="0.702091"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.242054"
                        y3="-0.158382"
                        z3="0.04032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.231721"
                        y3="-3.825951"
                        z3="2.949947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.771006"
                        y3="-5.102207"
                        z3="3.587546"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.196858"
                        y3="-3.983075"
                        z3="3.370911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.600389"
                        y3="-3.852133"
                        z3="1.498396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.16003"
                        y3="-0.983616"
                        z3="0.267195"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2266"
                        y3="-0.493947"
                        z3="0.059069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.024306"
                        y3="-0.859933"
                        z3="-1.025862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.765159"
                        y3="0.330201"
                        z3="1.0250"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.223801"
                        y3="1.069302"
                        z3="-0.566239"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.603019"
                        y3="1.649437"
                        z3="-0.797609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.334269"
                        y3="-0.410036"
                        z3="-1.107626"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.454227"
                        y3="-1.712705"
                        z3="-2.121084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.593004"
                        y3="3.148981"
                        z3="-0.827053"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.067468"
                        y3="0.78365"
                        z3="0.936736"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.86091"
                        y3="0.412819"
                        z3="-0.124797"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.85884"
                        y3="3.875716"
                        z3="0.329746"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.296625"
                        y3="3.837648"
                        z3="-1.999382"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.834528"
                        y3="5.26344"
                        z3="0.315501"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.271574"
                        y3="5.225085"
                        z3="-2.016982"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.54057"
                        y3="5.9424"
                        z3="-0.859087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.851644"
                        y3="-3.180963"
                        z3="3.564737"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.681393"
                        y3="-5.980476"
                        z3="2.958884"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.102132"
                        y3="-5.312514"
                        z3="4.596297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.943545"
                        y3="-4.099656"
                        z3="2.595625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.534953"
                        y3="-3.422741"
                        z3="4.23344"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.637905"
                        y3="-4.166177"
                        z3="1.369541"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.967827"
                        y3="-4.555407"
                        z3="0.94636"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.144966"
                        y3="-0.533191"
                        z3="0.299508"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.303844"
                        y3="1.282834"
                        z3="-0.044939"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.947669"
                        y3="1.249395"
                        z3="-1.75708"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.966651"
                        y3="-0.684464"
                        z3="-1.939369"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.880481"
                        y3="0.768767"
                        z3="-0.188517"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.091042"
                        y3="3.35232"
                        z3="1.250098"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.092625"
                        y3="3.285919"
                        z3="-2.909373"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.047934"
                        y3="5.81457"
                        z3="1.222649"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.04337"
                        y3="5.747146"
                        z3="-2.937609"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.524194"
                        y3="7.024701"
                        z3="-0.872823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.0092,.7053,2.0554;.2433,-1.2786,-2.4992;2.2242,-1.7063,-3.2107;1.3121,-2.9919,-1.7569;3.5398,1.5793,1.8929;-1.5474,-2.5682,.8848;-.206,1.627,-.9119;-.2535,-2.1755,.7021;-1.2421,-.1584,.0403;-1.2317,-3.826,2.9499;-.771,-5.1022,3.5875;.1969,-3.9831,3.3709;-1.6004,-3.8521,1.4984;-.16,-.9836,.2672;1.2266,-.4939,.0591;2.0243,-.8599,-1.0259;1.7652,.3302,1.025;-1.2238,1.0693,-.5662;-2.603,1.6494,-.7976;3.3343,-.41,-1.1076;1.4542,-1.7127,-2.1211;-2.593,3.149,-.8271;3.0675,.7836,.9367;3.8609,.4128,-.1248;-2.8588,3.8757,.3297;-2.2966,3.8376,-1.9994;-2.8345,5.2634,.3155;-2.2716,5.2251,-2.017;-2.5406,5.9424,-.8591;-1.8516,-3.181,3.5647;-.6814,-5.9805,2.9589;-1.1021,-5.3125,4.5963;.9435,-4.0997,2.5956;.535,-3.4227,4.2334;-2.6379,-4.1662,1.3695;-.9678,-4.5554,.9464;-2.145,-.5332,.2995;-3.3038,1.2828,-.0449;-2.9477,1.2494,-1.7571;3.9667,-.6845,-1.9394;4.8805,.7688,-.1885;-3.091,3.3523,1.2501;-2.0926,3.2859,-2.9094;-3.0479,5.8146,1.2226;-2.0434,5.7471,-2.9376;-2.5242,7.0247,-.8728;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1608</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1137</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2873.1262220950 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">7.055e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.259 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">0.234 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.499 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.00922562"
                                 y3="0.70526734"
                                 z3="2.05544306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.24333414"
                                 y3="-1.27859814"
                                 z3="-2.49922489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.22424854"
                                 y3="-1.70630905"
                                 z3="-3.21065816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.31211856"
                                 y3="-2.9918931"
                                 z3="-1.75688559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.53980177"
                                 y3="1.57933358"
                                 z3="1.89286814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.54738535"
                                 y3="-2.56824235"
                                 z3="0.88476187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.20602525"
                                 y3="1.62697643"
                                 z3="-0.91193231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.25347711"
                                 y3="-2.17551481"
                                 z3="0.7020906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.24205438"
                                 y3="-0.15838232"
                                 z3="0.04031993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.23172066"
                                 y3="-3.82595136"
                                 z3="2.94994712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.77100627"
                                 y3="-5.10220686"
                                 z3="3.58754571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.19685846"
                                 y3="-3.9830754"
                                 z3="3.37091125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.60038927"
                                 y3="-3.85213304"
                                 z3="1.4983955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.16002952"
                                 y3="-0.98361648"
                                 z3="0.26719501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.22659979"
                                 y3="-0.49394672"
                                 z3="0.05906902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0243062"
                                 y3="-0.85993265"
                                 z3="-1.02586186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.76515865"
                                 y3="0.33020092"
                                 z3="1.02500044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.22380098"
                                 y3="1.06930226"
                                 z3="-0.56623866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.60301871"
                                 y3="1.64943657"
                                 z3="-0.79760932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.33426918"
                                 y3="-0.41003551"
                                 z3="-1.1076261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.45422655"
                                 y3="-1.71270467"
                                 z3="-2.12108368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.59300364"
                                 y3="3.14898051"
                                 z3="-0.82705266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.0674679"
                                 y3="0.78365038"
                                 z3="0.93673612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.86090956"
                                 y3="0.41281932"
                                 z3="-0.12479651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.85883956"
                                 y3="3.87571585"
                                 z3="0.32974619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.29662516"
                                 y3="3.83764766"
                                 z3="-1.99938223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.83452825"
                                 y3="5.26344003"
                                 z3="0.31550099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.27157444"
                                 y3="5.22508545"
                                 z3="-2.01698229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.54056977"
                                 y3="5.9424004"
                                 z3="-0.85908655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.85164375"
                                 y3="-3.1809634"
                                 z3="3.56473723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.68139309"
                                 y3="-5.98047588"
                                 z3="2.95888436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.10213183"
                                 y3="-5.3125145"
                                 z3="4.5962966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.94354472"
                                 y3="-4.09965587"
                                 z3="2.59562497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.5349528"
                                 y3="-3.42274131"
                                 z3="4.23344041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.63790532"
                                 y3="-4.16617665"
                                 z3="1.36954141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.96782709"
                                 y3="-4.555407"
                                 z3="0.94635973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.14496641"
                                 y3="-0.53319114"
                                 z3="0.29950829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.30384369"
                                 y3="1.28283417"
                                 z3="-0.04493863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.94766887"
                                 y3="1.24939504"
                                 z3="-1.75707979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.96665051"
                                 y3="-0.6844643"
                                 z3="-1.93936924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.88048065"
                                 y3="0.7687671"
                                 z3="-0.18851653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.09104186"
                                 y3="3.35231988"
                                 z3="1.25009765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.0926252"
                                 y3="3.28591904"
                                 z3="-2.90937324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.04793358"
                                 y3="5.81456977"
                                 z3="1.22264878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.04336963"
                                 y3="5.74714607"
                                 z3="-2.93760944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.52419356"
                                 y3="7.02470116"
                                 z3="-0.8728227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H17F5N2O2">
                           <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.2182159999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.0092,.7053,2.0554;.2433,-1.2786,-2.4992;2.2242,-1.7063,-3.2107;1.3121,-2.9919,-1.7569;3.5398,1.5793,1.8929;-1.5474,-2.5682,.8848;-.206,1.627,-.9119;-.2535,-2.1755,.7021;-1.2421,-.1584,.0403;-1.2317,-3.826,2.9499;-.771,-5.1022,3.5875;.1969,-3.9831,3.3709;-1.6004,-3.8521,1.4984;-.16,-.9836,.2672;1.2266,-.4939,.0591;2.0243,-.8599,-1.0259;1.7652,.3302,1.025;-1.2238,1.0693,-.5662;-2.603,1.6494,-.7976;3.3343,-.41,-1.1076;1.4542,-1.7127,-2.1211;-2.593,3.149,-.8271;3.0675,.7837,.9367;3.8609,.4128,-.1248;-2.8588,3.8757,.3297;-2.2966,3.8376,-1.9994;-2.8345,5.2634,.3155;-2.2716,5.2251,-2.017;-2.5406,5.9424,-.8591;-1.8516,-3.181,3.5647;-.6814,-5.9805,2.9589;-1.1021,-5.3125,4.5963;.9435,-4.0997,2.5956;.535,-3.4227,4.2334;-2.6379,-4.1662,1.3695;-.9678,-4.5554,.9464;-2.145,-.5332,.2995;-3.3038,1.2828,-.0449;-2.9477,1.2494,-1.7571;3.9667,-.6845,-1.9394;4.8805,.7688,-.1885;-3.091,3.3523,1.2501;-2.0926,3.2859,-2.9094;-3.0479,5.8146,1.2226;-2.0434,5.7471,-2.9376;-2.5242,7.0247,-.8728;</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="F"
                        id="a1"
                        x3="1.009226"
                        y3="0.705267"
                        z3="2.055443"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.243334"
                        y3="-1.278598"
                        z3="-2.499225"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.224249"
                        y3="-1.706309"
                        z3="-3.210658"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.312119"
                        y3="-2.991893"
                        z3="-1.756886"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.539802"
                        y3="1.579334"
                        z3="1.892868"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.547385"
                        y3="-2.568242"
                        z3="0.884762"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.206025"
                        y3="1.626976"
                        z3="-0.911932"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.253477"
                        y3="-2.175515"
                        z3="0.702091"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.242054"
                        y3="-0.158382"
                        z3="0.04032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.231721"
                        y3="-3.825951"
                        z3="2.949947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.771006"
                        y3="-5.102207"
                        z3="3.587546"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.196858"
                        y3="-3.983075"
                        z3="3.370911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.600389"
                        y3="-3.852133"
                        z3="1.498396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.16003"
                        y3="-0.983616"
                        z3="0.267195"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2266"
                        y3="-0.493947"
                        z3="0.059069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.024306"
                        y3="-0.859933"
                        z3="-1.025862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.765159"
                        y3="0.330201"
                        z3="1.0250"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.223801"
                        y3="1.069302"
                        z3="-0.566239"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.603019"
                        y3="1.649437"
                        z3="-0.797609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.334269"
                        y3="-0.410036"
                        z3="-1.107626"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.454227"
                        y3="-1.712705"
                        z3="-2.121084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.593004"
                        y3="3.148981"
                        z3="-0.827053"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.067468"
                        y3="0.78365"
                        z3="0.936736"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.86091"
                        y3="0.412819"
                        z3="-0.124797"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.85884"
                        y3="3.875716"
                        z3="0.329746"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.296625"
                        y3="3.837648"
                        z3="-1.999382"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.834528"
                        y3="5.26344"
                        z3="0.315501"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.271574"
                        y3="5.225085"
                        z3="-2.016982"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.54057"
                        y3="5.9424"
                        z3="-0.859087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.851644"
                        y3="-3.180963"
                        z3="3.564737"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.681393"
                        y3="-5.980476"
                        z3="2.958884"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.102132"
                        y3="-5.312514"
                        z3="4.596297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.943545"
                        y3="-4.099656"
                        z3="2.595625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.534953"
                        y3="-3.422741"
                        z3="4.23344"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.637905"
                        y3="-4.166177"
                        z3="1.369541"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.967827"
                        y3="-4.555407"
                        z3="0.94636"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.144966"
                        y3="-0.533191"
                        z3="0.299508"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.303844"
                        y3="1.282834"
                        z3="-0.044939"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.947669"
                        y3="1.249395"
                        z3="-1.75708"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.966651"
                        y3="-0.684464"
                        z3="-1.939369"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.880481"
                        y3="0.768767"
                        z3="-0.188517"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.091042"
                        y3="3.35232"
                        z3="1.250098"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.092625"
                        y3="3.285919"
                        z3="-2.909373"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.047934"
                        y3="5.81457"
                        z3="1.222649"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.04337"
                        y3="5.747146"
                        z3="-2.937609"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.524194"
                        y3="7.024701"
                        z3="-0.872823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.0092,.7053,2.0554;.2433,-1.2786,-2.4992;2.2242,-1.7063,-3.2107;1.3121,-2.9919,-1.7569;3.5398,1.5793,1.8929;-1.5474,-2.5682,.8848;-.206,1.627,-.9119;-.2535,-2.1755,.7021;-1.2421,-.1584,.0403;-1.2317,-3.826,2.9499;-.771,-5.1022,3.5875;.1969,-3.9831,3.3709;-1.6004,-3.8521,1.4984;-.16,-.9836,.2672;1.2266,-.4939,.0591;2.0243,-.8599,-1.0259;1.7652,.3302,1.025;-1.2238,1.0693,-.5662;-2.603,1.6494,-.7976;3.3343,-.41,-1.1076;1.4542,-1.7127,-2.1211;-2.593,3.149,-.8271;3.0675,.7836,.9367;3.8609,.4128,-.1248;-2.8588,3.8757,.3297;-2.2966,3.8376,-1.9994;-2.8345,5.2634,.3155;-2.2716,5.2251,-2.017;-2.5406,5.9424,-.8591;-1.8516,-3.181,3.5647;-.6814,-5.9805,2.9589;-1.1021,-5.3125,4.5963;.9435,-4.0997,2.5956;.535,-3.4227,4.2334;-2.6379,-4.1662,1.3695;-.9678,-4.5554,.9464;-2.145,-.5332,.2995;-3.3038,1.2828,-.0449;-2.9477,1.2494,-1.7571;3.9667,-.6845,-1.9394;4.8805,.7688,-.1885;-3.091,3.3523,1.2501;-2.0926,3.2859,-2.9094;-3.0479,5.8146,1.2226;-2.0434,5.7471,-2.9376;-2.5242,7.0247,-.8728;</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="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">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">2683</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2596.2276</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1461.6050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1531.67164593</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2873.12622209</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4404.79786802</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7816.95482733</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3412.15695931</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03356266</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3057.46468931</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1525.79304338</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00385282</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">105.999963100707</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">105.999963100707</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">211.999926201414</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.189127741580</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1137">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1137">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1137"
                            units="nonsi:electronvolt">-675.5259 -675.4993 -675.4251 -675.4161 -675.3466 -524.7662 -523.0379 -393.9145 -393.8832 -286.7479 -283.1464 -282.6614 -282.6449 -282.2843 -281.1008 -280.9163 -280.8963 -280.4594 -280.3697 -280.0447 -280.0153 -279.6908 -279.6831 -279.6746 -279.6630 -279.6455 -279.6402 -279.5109 -279.4442 -39.3473 -37.5277 -37.1211 -36.8238 -36.7426 -33.5748 -32.2912 -29.6098 -27.8655 -27.1001 -26.7450 -26.5100 -25.0931 -24.7103 -24.5533 -23.4817 -22.9039 -22.6059 -22.1976 -21.1651 -20.7653 -20.4473 -19.6227 -19.4817 -19.3362 -19.3170 -19.2452 -18.9969 -18.8945 -18.5907 -18.2826 -17.9988 -17.5215 -17.2329 -16.8565 -16.8218 -16.5067 -16.1270 -16.0164 -15.9381 -15.8733 -15.8295 -15.7490 -15.6979 -15.3475 -15.1969 -15.0262 -14.9634 -14.8537 -14.6654 -14.6246 -14.5678 -14.2406 -14.1998 -14.0790 -14.0186 -13.7259 -13.2450 -13.1958 -13.1337 -12.9542 -12.8298 -12.7463 -12.4431 -12.3028 -11.8277 -11.6836 -11.3514 -10.9906 -10.6463 -10.4225 -10.2443 -9.7465 -9.5921 -9.3173 -9.1438 -8.9649 0.8076 1.1243 1.4898 1.6853 1.7858 3.1267 3.4046 3.5621 3.8427 4.0224 4.0659 4.3112 4.3417 4.5351 4.6127 4.9960 5.1206 5.2166 5.2796 5.3228 5.3874 5.4470 5.5921 5.6760 5.7743 5.8863 5.9425 6.0118 6.1785 6.3309 6.4791 6.5357 6.5695 6.6385 6.8903 7.0678 7.1363 7.2727 7.4480 7.4865 7.5616 7.7781 7.8112 8.0326 8.1037 8.1938 8.2591 8.3828 8.4996 8.6777 8.7518 8.9092 9.0809 9.1261 9.1690 9.2049 9.2527 9.3151 9.3826 9.4939 9.6310 9.8435 9.8765 9.9645 10.0997 10.2134 10.3768 10.4034 10.4991 10.5832 10.7437 10.7915 10.9901 11.0842 11.1617 11.2962 11.3609 11.5202 11.6067 11.6834 11.8845 11.9617 12.0898 12.2305 12.3286 12.3913 12.5289 12.5807 12.7121 12.7985 12.9820 13.0985 13.1319 13.2402 13.2955 13.5206 13.6314 13.6664 13.7458 13.7803 13.8544 13.9455 14.0214 14.1016 14.1771 14.3090 14.4062 14.5095 14.5372 14.6649 14.7123 14.8650 14.9985 15.0203 15.1140 15.2500 15.3658 15.4672 15.4872 15.6306 15.6942 15.9042 16.0090 16.0827 16.1313 16.2024 16.2820 16.3830 16.3939 16.6832 16.7135 16.7398 17.1274 17.1574 17.3292 17.5605 17.6465 17.9793 18.1124 18.2052 18.2612 18.4827 18.7050 18.7762 19.0310 19.4175 19.5266 19.7797 19.8518 20.0532 20.1658 20.2657 20.3900 20.4434 20.5450 20.6884 20.8577 20.9961 21.0793 21.3461 21.4141 21.4256 21.6432 21.7939 21.9214 22.0543 22.1659 22.4456 22.6223 22.7366 22.7910 23.1151 23.2615 23.3807 23.4199 23.5025 23.7240 23.8227 23.9039 24.0656 24.1400 24.2890 24.5173 24.6024 24.6693 24.9135 25.0073 25.0650 25.2283 25.3934 25.4180 25.6840 25.7377 25.8895 26.0882 26.1541 26.2375 26.3605 26.4779 26.7299 26.8157 26.8453 26.9341 27.1339 27.1774 27.2635 27.3520 27.6085 27.6440 27.8884 27.9288 28.0036 28.2458 28.3989 28.5665 28.6367 28.8337 28.8954 29.0711 29.1565 29.3850 29.5032 29.5581 29.6128 29.7413 29.8795 29.9916 30.2691 30.3128 30.4530 30.5884 30.6963 30.8738 31.0014 31.0728 31.1852 31.4379 31.6593 31.7555 31.8644 32.0685 32.0951 32.2348 32.5762 32.6763 32.8263 32.8516 33.0745 33.2678 33.3107 33.5240 33.6165 33.9036 34.1086 34.1996 34.2813 34.4956 34.5288 34.8176 34.8535 35.0119 35.1068 35.3644 35.4110 35.6957 35.8072 35.9645 36.1467 36.2884 36.5004 36.5957 36.6461 36.8082 36.8472 37.1276 37.1778 37.3420 37.6715 37.8491 38.0369 38.1609 38.3016 38.4059 38.5685 38.6653 38.8233 38.8386 38.8965 39.1695 39.1956 39.2656 39.3125 39.5419 39.6224 39.9620 39.9927 40.1439 40.2470 40.3904 40.5598 40.8705 40.9551 41.0851 41.3262 41.4129 41.4527 41.7147 41.7549 41.9172 42.2007 42.4751 42.6606 42.8517 43.0056 43.0556 43.2141 43.3100 43.5026 43.6153 43.7556 43.9123 44.1699 44.2621 44.4691 44.6837 44.9271 44.9498 45.0028 45.3090 45.4012 45.5592 45.7094 45.8504 46.1002 46.1685 46.3239 46.5282 46.6886 46.7104 46.9546 47.1472 47.3489 47.4541 47.6081 47.8163 47.9006 48.0314 48.1877 48.3533 48.5910 48.8388 49.0013 49.1695 49.3862 49.6473 50.0216 50.1543 50.2302 50.3717 50.4857 50.9308 51.1263 51.1763 51.2772 51.6010 51.8740 52.1547 52.3943 52.5374 52.7870 52.9840 53.1313 53.6558 53.8620 53.9381 54.1119 54.4750 54.9447 55.1064 55.3714 55.7181 56.0255 56.2855 56.4312 56.5602 56.8030 56.9749 57.0757 57.1100 57.3629 57.5653 57.5956 57.9037 58.1454 58.2806 58.4872 58.8643 59.0763 59.2192 59.5023 59.6570 60.0080 60.1401 60.3092 60.5184 60.7742 61.1040 61.1526 61.5590 61.6425 62.1384 62.1932 62.3959 63.1806 63.2839 63.3859 63.6154 63.8001 64.0003 64.2567 64.6178 64.8075 64.8811 65.0308 65.1338 65.1997 65.4917 65.8120 66.0564 66.3403 66.7268 66.9266 67.1030 67.2386 67.3395 67.6140 67.7164 68.1082 68.2477 68.4754 68.5495 68.7928 68.9410 68.9719 69.3222 69.4870 69.8015 70.1203 70.1845 70.5870 70.9770 71.1781 71.4264 71.7774 71.9604 72.1549 72.4021 72.4784 72.5698 72.7920 73.3306 73.4153 73.5471 73.9042 74.4970 74.6819 74.8096 74.9249 75.0870 75.3167 75.4775 75.6727 75.8412 76.0888 76.1931 76.3648 76.5479 76.6881 76.7382 76.9381 77.0035 77.2812 77.3302 77.6790 77.8737 77.9451 78.2844 78.3888 78.4964 78.7740 78.8521 78.9756 79.1332 79.2695 79.4767 79.6261 79.7092 79.9408 80.0318 80.1842 80.2524 80.4364 80.5780 80.6378 80.7469 81.0474 81.1281 81.2324 81.3327 81.5272 81.6141 81.7554 82.1099 82.2769 82.3433 82.5057 82.6210 82.8477 82.9914 83.1994 83.2771 83.4800 83.5479 83.6052 83.8632 84.1741 84.3411 84.5233 84.5719 84.6381 84.7499 84.9497 85.1312 85.2135 85.3319 85.4077 85.4579 85.5035 85.5737 85.6448 85.8132 85.9749 86.0736 86.1220 86.2800 86.3150 86.6203 86.6984 86.9171 87.0084 87.0795 87.1809 87.4171 87.4607 87.6011 87.7742 87.9747 88.0585 88.1789 88.2060 88.4703 88.5400 88.7323 88.7439 88.8939 89.0425 89.1029 89.3273 89.3615 89.5600 89.6548 89.8745 89.8983 90.1175 90.1763 90.3483 90.4262 90.7038 90.8193 90.8913 91.1877 91.2306 91.3647 91.5042 91.5418 91.8331 91.9187 92.1138 92.3509 92.4869 92.6703 92.9633 92.9951 93.1046 93.4202 93.4423 93.5289 93.8066 93.8578 93.9491 94.1073 94.2496 94.3981 94.5828 94.7639 94.8949 94.9563 95.0891 95.2520 95.2717 95.4801 95.5780 95.6801 95.7114 96.0993 96.2006 96.4276 96.4863 96.7945 96.8631 96.9501 97.0189 97.1487 97.5813 97.6340 97.8141 97.8839 98.0169 98.0502 98.1947 98.5556 98.6649 98.8057 98.8950 99.0517 99.1516 99.4595 99.6033 99.6634 99.9387 99.9679 100.2240 100.3484 100.5212 100.5811 100.8404 100.9892 101.3027 101.3343 101.5078 101.7921 101.8556 102.0694 102.3144 102.4298 102.6793 102.9041 103.1063 103.2123 103.4692 103.6390 103.7260 103.8189 104.0527 104.1477 104.1581 104.5204 104.8305 105.1539 105.2352 105.3978 105.4250 105.5744 105.6897 105.9346 106.0780 106.1264 106.4231 106.4846 106.7615 106.8453 107.0201 107.0823 107.1291 107.2703 107.5127 107.5396 107.7295 107.8752 108.2004 108.2614 108.3384 108.6517 108.8363 109.0148 109.2163 109.2214 109.3022 109.4795 109.5900 109.6689 109.8900 110.0281 110.2447 110.5294 110.6602 110.7109 110.8800 111.0322 111.2683 111.2927 111.5539 111.6728 111.7233 111.9540 112.0478 112.4085 112.5145 112.6131 112.7374 113.0388 113.4002 113.4884 113.7840 113.9487 114.0651 114.3796 114.5581 114.7304 114.8506 114.9692 115.2113 115.3571 115.4847 115.6342 115.8337 115.9119 116.0995 116.4274 116.5584 116.7020 116.8068 117.0883 117.1670 117.3850 117.5675 117.7262 117.9748 118.0054 118.1425 118.2603 118.3626 118.5306 118.6799 118.7936 118.8893 118.9964 119.0740 119.1613 119.3212 119.3479 119.5576 119.7260 119.8279 119.8746 120.1879 120.5372 120.5516 121.1209 121.1323 121.1809 121.4621 121.5573 121.6592 121.8701 122.0284 122.2639 122.9561 123.2611 123.4521 123.9903 124.3803 124.5294 124.8631 124.9197 125.1738 125.4870 126.4554 126.5702 126.6343 126.7402 127.0898 127.3277 127.9221 128.2295 128.3326 128.4869 128.9896 129.1116 129.2226 129.4190 129.6136 129.7622 129.8752 130.0687 130.5522 130.7136 130.8614 131.2612 131.3556 131.5579 131.6010 131.8988 132.0452 132.2313 132.3574 132.8055 132.9282 133.1468 133.4505 133.5704 133.8176 134.2419 134.5227 134.8778 135.2595 135.4575 135.6171 135.9019 136.2089 136.5769 136.8974 137.4052 137.6236 137.7756 138.2679 138.2912 138.6283 139.1392 139.2386 139.4924 139.5948 139.9330 140.5918 140.9161 141.1324 141.5133 141.7390 142.1278 142.3493 142.5513 142.8024 143.3679 143.5471 143.6866 144.1697 144.3687 144.6030 144.8419 145.1501 145.3597 145.6040 145.8923 146.3726 146.8142 146.8773 147.0636 147.4545 147.5293 147.6213 148.2280 148.4990 148.5909 148.8851 149.0591 149.3035 149.5946 150.1807 150.3212 150.4792 150.7857 151.0284 151.1861 151.4344 151.7855 151.9130 152.1094 152.4314 152.4970 152.8140 152.9768 153.6356 154.0429 154.3556 154.6501 154.8930 155.3892 155.6838 156.4768 157.0337 157.1395 157.7782 158.0482 158.2897 158.5061 158.6922 158.9962 159.1464 160.1997 160.7986 161.2355 162.3486 163.0949 163.7605 164.5685 166.0958 166.2965 168.1317 168.1587 168.4102 170.5792 171.7896 172.1078 172.5006 172.7728 175.5556 178.2741 178.6539 181.7348 182.2775 183.8838 185.1235 186.7024 187.4076 187.5219 188.5525 188.6439 188.8132 188.9342 188.9500 189.0328 189.1588 189.2348 189.2699 189.3647 189.4693 189.5267 189.6114 191.1241 191.3628 191.4070 192.4726 192.6324 193.4030 193.6405 193.8879 194.7535 195.3823 196.5017 196.5877 196.8392 197.3479 197.8946 199.5634 202.0533 202.6866 203.0750 203.2794 203.5886 204.7675 205.6269 206.6045 208.4493 209.3917 210.1938 215.1787 216.3490 228.2158 228.7561 229.0900 229.4020 230.5275 233.1006 233.7772 234.5777 235.8755 237.4660 239.1127 239.6481 241.1343 241.7160 242.3076 244.1244 244.5877 246.2903 247.1187 247.5904 248.2517 248.6348 250.9154 251.9197 252.2986 611.9860 619.4517 625.6540 629.3024 631.8132 631.9853 632.6117 634.4028 634.8373 635.2585 635.7698 637.0079 637.3475 638.7941 640.9315 641.8936 643.1259 645.9927 654.3484 659.3285 882.9098 902.5887 1202.0136 1208.7172 1558.8494 1560.5655 1561.8325 1565.6842 1567.4026</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">-0.201819 -0.177902 -0.174787 -0.171742 -0.198511 -0.257397 -0.462632 -0.164107 -0.161430 -0.074473 -0.206038 -0.157834 0.038521 0.263610 -0.075647 -0.113701 0.272021 0.337131 -0.053688 -0.089037 0.533935 0.046417 0.193662 -0.165655 -0.210203 -0.202899 -0.148160 -0.149935 -0.168787 0.086480 0.088138 0.094808 0.076326 0.094141 0.100754 0.088027 0.174468 0.111432 0.127853 0.151201 0.156893 0.140781 0.139333 0.156500 0.156259 0.157689</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">9.2018 9.1779 9.1748 9.1717 9.1985 8.2574 8.4626 7.1641 7.1614 6.0745 6.2060 6.1578 5.9615 5.7364 6.0756 6.1137 5.7280 5.6629 6.0537 6.0890 5.4661 5.9536 5.8063 6.1657 6.2102 6.2029 6.1482 6.1499 6.1688 0.9135 0.9119 0.9052 0.9237 0.9059 0.8992 0.9120 0.8255 0.8886 0.8721 0.8488 0.8431 0.8592 0.8607 0.8435 0.8437 0.8423</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="46">-0.2018 -0.1779 -0.1748 -0.1717 -0.1985 -0.2574 -0.4626 -0.1641 -0.1614 -0.0745 -0.2060 -0.1578 0.0385 0.2636 -0.0756 -0.1137 0.2720 0.3371 -0.0537 -0.0890 0.5339 0.0464 0.1937 -0.1657 -0.2102 -0.2029 -0.1482 -0.1499 -0.1688 0.0865 0.0881 0.0948 0.0763 0.0941 0.1008 0.0880 0.1745 0.1114 0.1279 0.1512 0.1569 0.1408 0.1393 0.1565 0.1563 0.1577</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.1030 1.1193 1.1288 1.1249 1.0983 1.9440 2.0429 2.8734 3.2979 3.7716 3.9416 3.8780 3.8939 3.9075 3.8046 3.7471 3.8795 4.1513 3.7793 3.8870 4.4505 3.5996 4.0297 3.9108 3.9577 3.9664 3.8901 3.8925 3.9018 1.0141 1.0149 1.0160 1.0318 1.0160 1.0012 1.0106 1.0341 1.0103 1.0038 1.0050 0.9953 1.0029 1.0068 0.9911 0.9910 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.1030 1.1193 1.1288 1.1249 1.0983 1.9440 2.0429 2.8734 3.2979 3.7716 3.9416 3.8780 3.8939 3.9075 3.8046 3.7471 3.8795 4.1513 3.7793 3.8870 4.4505 3.5996 4.0297 3.9108 3.9577 3.9664 3.8901 3.8925 3.9018 1.0141 1.0149 1.0160 1.0318 1.0160 1.0012 1.0106 1.0341 1.0103 1.0038 1.0050 0.9953 1.0029 1.0068 0.9911 0.9910 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="48">1.0342 1.1066 1.1481 1.1360 1.0412 0.8468 0.9203 1.9168 1.8035 1.1060 1.1696 0.9455 0.9356 0.9323 0.9299 0.9967 0.9405 1.0074 1.0054 1.0113 1.0052 0.9811 1.0085 0.9293 1.3007 1.3766 1.4103 1.0199 1.4218 0.9811 0.8698 1.0075 0.9592 1.3872 0.9686 1.3622 1.3508 1.4314 0.9741 1.4441 0.9886 1.4355 0.9935 1.4050 0.9816 1.4068 0.9815 0.9791</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 16 1 20 2 20 3 20 4 22 5 7 5 12 6 17 7 13 8 13 8 17 8 36 9 10 9 11 9 12 9 29 10 11 10 30 10 31 11 32 11 33 12 34 12 35 13 14 14 15 14 16 15 19 15 20 16 22 17 18 18 21 18 37 18 38 19 23 19 39 21 24 21 25 22 23 23 40 24 26 24 41 25 27 25 42 26 28 26 43 27 28 27 44 28 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.021909601</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1531.693555527399</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-25.24467 24.20843 -1.03624 0.12448 -0.68533 -0.56086 15.15045 -14.70707 0.44338</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.25894</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.19997</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
