<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S F F F O O O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.936311"
                        y3="-2.458238"
                        z3="-0.598178"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.565955"
                        y3="4.291445"
                        z3="2.177474"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.631435"
                        y3="3.364915"
                        z3="2.251352"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.733948"
                        y3="3.695012"
                        z3="4.07972"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.691491"
                        y3="-2.385803"
                        z3="-2.026008"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.078062"
                        y3="-3.735198"
                        z3="0.049695"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.02941"
                        y3="0.126126"
                        z3="-3.292719"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.422659"
                        y3="0.580965"
                        z3="-1.803656"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.287568"
                        y3="-1.638557"
                        z3="2.23577"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.612764"
                        y3="1.585803"
                        z3="1.351317"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.630575"
                        y3="-1.646795"
                        z3="0.053277"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.676348"
                        y3="-0.671222"
                        z3="1.704568"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.778754"
                        y3="-0.216122"
                        z3="-2.365078"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.697509"
                        y3="-0.462684"
                        z3="-0.368497"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.648827"
                        y3="0.446233"
                        z3="1.5819"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-3.745184"
                        y3="0.707159"
                        z3="-0.487873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.344432"
                        y3="-1.418988"
                        z3="-0.239044"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.288037"
                        y3="-1.754624"
                        z3="0.741148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51536"
                        y3="-0.296935"
                        z3="-1.058687"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.386558"
                        y3="-0.903111"
                        z3="0.874089"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.633539"
                        y3="0.505509"
                        z3="-0.905319"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.239767"
                        y3="-2.956174"
                        z3="1.641377"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.56481"
                        y3="0.205392"
                        z3="0.072901"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.511459"
                        y3="0.155483"
                        z3="-2.075899"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.489771"
                        y3="-1.357773"
                        z3="1.377809"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.706142"
                        y3="-0.220981"
                        z3="0.926141"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.749475"
                        y3="0.018552"
                        z3="-1.051328"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.620801"
                        y3="0.888115"
                        z3="0.803916"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.682926"
                        y3="-0.921797"
                        z3="-2.99972"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.829737"
                        y3="0.299609"
                        z3="-3.212263"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.183063"
                        y3="0.536292"
                        z3="-4.35841"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.50958"
                        y3="1.985089"
                        z3="2.696147"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.849664"
                        y3="3.349377"
                        z3="2.792141"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.125143"
                        y3="-1.134606"
                        z3="1.630424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.773564"
                        y3="1.366997"
                        z3="-1.544077"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.055424"
                        y3="-2.895533"
                        z3="2.359877"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.35695"
                        y3="-3.882549"
                        z3="1.08297"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.306922"
                        y3="-3.019963"
                        z3="2.192708"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.435325"
                        y3="0.834066"
                        z3="0.20375"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.749466"
                        y3="-0.436237"
                        z3="2.683179"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.517777"
                        y3="-1.901338"
                        z3="-2.552113"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.75164"
                        y3="-0.358068"
                        z3="-2.941026"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.933815"
                        y3="-1.071019"
                        z3="-4.047257"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.300081"
                        y3="-0.513763"
                        z3="-3.767093"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.427715"
                        y3="1.01789"
                        z3="-3.929807"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.583637"
                        y3="0.794794"
                        z3="-2.61065"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.329494"
                        y3="-0.134753"
                        z3="-4.457326"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.820915"
                        y3="1.555377"
                        z3="-4.221406"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.789189"
                        y3="0.481812"
                        z3="-5.258145"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.527717"
                        y3="2.059212"
                        z3="3.079903"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.953251"
                        y3="1.269035"
                        z3="3.301735"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.068309"
                        y3="-1.268058"
                        z3="-0.597054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
               </bondArray>
               <formula concise="C17H19F3N6O6S">
                  <atomArray count="17 19 3 6 6 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">473.27870959999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7,22,25H,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,30,31,23,20,21,32,18,19,17,24,26,27,25,28,33,2,3,4,14,12,15,16,11,13,8,9,5,6,7,10,1/E:(2,3)(18,19,20)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.2,24.2,27.1,28.1,29.1,30.1/rA:52SFFFO1O1OO1O1ONNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s1;;;;;;s1;s17;s17;s18;s19;s18;s20s21;s7s8s19;s9s11s12;s12s14s15;s13s14s16;s10s15s16;s13;s13;s7;s10;s2s3s4s32;s20;s21;s22;s22;s22;s23;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">1828</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">254</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3935.0584941740 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.587e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.626 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">0.306 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.939 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.93631093"
                                 y3="-2.45823846"
                                 z3="-0.59817834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.56595482"
                                 y3="4.29144543"
                                 z3="2.17747428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.63143513"
                                 y3="3.36491484"
                                 z3="2.25135216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.73394836"
                                 y3="3.6950119"
                                 z3="4.07972034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.69149099"
                                 y3="-2.38580311"
                                 z3="-2.02600836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.07806208"
                                 y3="-3.73519777"
                                 z3="0.04969501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.02940952"
                                 y3="0.12612597"
                                 z3="-3.29271854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.4226595"
                                 y3="0.58096498"
                                 z3="-1.80365568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.287568"
                                 y3="-1.63855651"
                                 z3="2.23577006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.61276378"
                                 y3="1.58580348"
                                 z3="1.35131733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.63057526"
                                 y3="-1.64679458"
                                 z3="0.05327681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.67634765"
                                 y3="-0.67122241"
                                 z3="1.70456802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.77875391"
                                 y3="-0.21612229"
                                 z3="-2.36507836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.69750894"
                                 y3="-0.4626836"
                                 z3="-0.36849709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.64882665"
                                 y3="0.44623316"
                                 z3="1.58190014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-3.7451843"
                                 y3="0.70715869"
                                 z3="-0.48787286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.34443157"
                                 y3="-1.41898841"
                                 z3="-0.23904371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.28803747"
                                 y3="-1.75462407"
                                 z3="0.74114795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5153602"
                                 y3="-0.29693462"
                                 z3="-1.0586871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.38655822"
                                 y3="-0.90311118"
                                 z3="0.87408937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.63353932"
                                 y3="0.50550898"
                                 z3="-0.90531888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.2397674"
                                 y3="-2.95617426"
                                 z3="1.64137745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.56481021"
                                 y3="0.20539204"
                                 z3="0.07290148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.51145853"
                                 y3="0.15548258"
                                 z3="-2.07589891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.48977073"
                                 y3="-1.35777301"
                                 z3="1.37780876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.70614204"
                                 y3="-0.22098145"
                                 z3="0.92614091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.74947541"
                                 y3="0.01855207"
                                 z3="-1.05132755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.62080114"
                                 y3="0.8881146"
                                 z3="0.80391641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.68292556"
                                 y3="-0.92179748"
                                 z3="-2.9997196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.82973745"
                                 y3="0.29960881"
                                 z3="-3.2122632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.18306281"
                                 y3="0.53629241"
                                 z3="-4.35840956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.50958001"
                                 y3="1.98508864"
                                 z3="2.69614674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.84966415"
                                 y3="3.3493766"
                                 z3="2.79214065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.12514252"
                                 y3="-1.13460575"
                                 z3="1.63042409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.77356414"
                                 y3="1.36699671"
                                 z3="-1.54407688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.05542413"
                                 y3="-2.89553323"
                                 z3="2.35987679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.35695023"
                                 y3="-3.88254914"
                                 z3="1.08297035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.30692203"
                                 y3="-3.01996279"
                                 z3="2.19270757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.4353249"
                                 y3="0.83406565"
                                 z3="0.20374972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.74946602"
                                 y3="-0.43623695"
                                 z3="2.68317938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.51777713"
                                 y3="-1.90133752"
                                 z3="-2.5521132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.75163966"
                                 y3="-0.35806832"
                                 z3="-2.94102563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.93381463"
                                 y3="-1.0710188"
                                 z3="-4.04725672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.30008129"
                                 y3="-0.51376329"
                                 z3="-3.76709256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.42771542"
                                 y3="1.01789015"
                                 z3="-3.92980655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.58363691"
                                 y3="0.79479373"
                                 z3="-2.61064975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.32949406"
                                 y3="-0.13475282"
                                 z3="-4.45732551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.82091494"
                                 y3="1.55537678"
                                 z3="-4.22140584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.78918853"
                                 y3="0.48181199"
                                 z3="-5.25814467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.52771655"
                                 y3="2.05921228"
                                 z3="3.07990344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.95325052"
                                 y3="1.26903477"
                                 z3="3.30173483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.06830869"
                                 y3="-1.26805843"
                                 z3="-0.59705419">
                              <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="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                        </bondArray>
                        <formula concise="C17H19F3N6O6S">
                           <atomArray count="17 19 3 6 6 1" elementType="C H F N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.27870959999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7,22,25H,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,30,31,23,20,21,32,18,19,17,24,26,27,25,28,33,2,3,4,14,12,15,16,11,13,8,9,5,6,7,10,1/E:(2,3)(18,19,20)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.2,24.2,27.1,28.1,29.1,30.1/rA:52SFFFO1O1OO1O1ONNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s1;;;;;;s1;s17;s17;s18;s19;s18;s20s21;s7s8s19;s9s11s12;s12s14s15;s13s14s16;s10s15s16;s13;s13;s7;s10;s2s3s4s32;s20;s21;s22;s22;s22;s23;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.936311"
                        y3="-2.458238"
                        z3="-0.598178"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.565955"
                        y3="4.291445"
                        z3="2.177474"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.631435"
                        y3="3.364915"
                        z3="2.251352"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.733948"
                        y3="3.695012"
                        z3="4.07972"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.691491"
                        y3="-2.385803"
                        z3="-2.026008"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.078062"
                        y3="-3.735198"
                        z3="0.049695"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.02941"
                        y3="0.126126"
                        z3="-3.292719"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.422659"
                        y3="0.580965"
                        z3="-1.803656"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.287568"
                        y3="-1.638557"
                        z3="2.23577"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.612764"
                        y3="1.585803"
                        z3="1.351317"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.630575"
                        y3="-1.646795"
                        z3="0.053277"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.676348"
                        y3="-0.671222"
                        z3="1.704568"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.778754"
                        y3="-0.216122"
                        z3="-2.365078"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.697509"
                        y3="-0.462684"
                        z3="-0.368497"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.648827"
                        y3="0.446233"
                        z3="1.5819"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-3.745184"
                        y3="0.707159"
                        z3="-0.487873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.344432"
                        y3="-1.418988"
                        z3="-0.239044"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.288037"
                        y3="-1.754624"
                        z3="0.741148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51536"
                        y3="-0.296935"
                        z3="-1.058687"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.386558"
                        y3="-0.903111"
                        z3="0.874089"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.633539"
                        y3="0.505509"
                        z3="-0.905319"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.239767"
                        y3="-2.956174"
                        z3="1.641377"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.56481"
                        y3="0.205392"
                        z3="0.072901"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.511459"
                        y3="0.155483"
                        z3="-2.075899"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.489771"
                        y3="-1.357773"
                        z3="1.377809"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.706142"
                        y3="-0.220981"
                        z3="0.926141"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.749475"
                        y3="0.018552"
                        z3="-1.051328"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.620801"
                        y3="0.888115"
                        z3="0.803916"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.682926"
                        y3="-0.921797"
                        z3="-2.99972"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.829737"
                        y3="0.299609"
                        z3="-3.212263"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.183063"
                        y3="0.536292"
                        z3="-4.35841"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.50958"
                        y3="1.985089"
                        z3="2.696147"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.849664"
                        y3="3.349377"
                        z3="2.792141"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.125143"
                        y3="-1.134606"
                        z3="1.630424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.773564"
                        y3="1.366997"
                        z3="-1.544077"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.055424"
                        y3="-2.895533"
                        z3="2.359877"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.35695"
                        y3="-3.882549"
                        z3="1.08297"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.306922"
                        y3="-3.019963"
                        z3="2.192708"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.435325"
                        y3="0.834066"
                        z3="0.20375"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.749466"
                        y3="-0.436237"
                        z3="2.683179"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.517777"
                        y3="-1.901338"
                        z3="-2.552113"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.75164"
                        y3="-0.358068"
                        z3="-2.941026"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.933815"
                        y3="-1.071019"
                        z3="-4.047257"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.300081"
                        y3="-0.513763"
                        z3="-3.767093"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.427715"
                        y3="1.01789"
                        z3="-3.929807"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.583637"
                        y3="0.794794"
                        z3="-2.61065"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.329494"
                        y3="-0.134753"
                        z3="-4.457326"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.820915"
                        y3="1.555377"
                        z3="-4.221406"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.789189"
                        y3="0.481812"
                        z3="-5.258145"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.527717"
                        y3="2.059212"
                        z3="3.079903"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.953251"
                        y3="1.269035"
                        z3="3.301735"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.068309"
                        y3="-1.268058"
                        z3="-0.597054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
               </bondArray>
               <formula concise="C17H19F3N6O6S">
                  <atomArray count="17 19 3 6 6 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">473.27870959999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7,22,25H,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,30,31,23,20,21,32,18,19,17,24,26,27,25,28,33,2,3,4,14,12,15,16,11,13,8,9,5,6,7,10,1/E:(2,3)(18,19,20)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,23.2,24.2,27.1,28.1,29.1,30.1/rA:52SFFFO1O1OO1O1ONNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s1;;;;;;s1;s17;s17;s18;s19;s18;s20s21;s7s8s19;s9s11s12;s12s14s15;s13s14s16;s10s15s16;s13;s13;s7;s10;s2s3s4s32;s20;s21;s22;s22;s22;s23;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2137.11795388</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3935.05849417</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6072.17644806</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10764.79771023</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4692.62126217</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4266.76606175</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2129.64810787</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00350755</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">126.999998662108</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">126.999998662108</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">253.999997324217</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-175.408097133559</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1300">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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43.6843 43.7633 44.0142 44.1102 44.2418 44.4001 44.4734 44.6865 44.8267 45.0703 45.1356 45.3166 45.4360 45.4934 45.5576 45.7453 46.0496 46.1262 46.2566 46.5140 46.5975 46.6870 46.8573 46.8963 46.9898 47.1297 47.2853 47.3964 47.4441 47.6612 47.9189 47.9393 48.1877 48.3460 48.4086 48.5856 48.6738 48.7986 49.0060 49.2177 49.4190 49.5689 49.6810 49.7931 49.9462 50.2770 50.6407 50.6451 50.7961 50.8693 51.1500 51.4592 51.5828 51.7278 51.9897 52.0057 52.1397 52.1636 52.3570 52.7027 53.0281 53.1750 53.4721 53.6466 53.7728 54.0210 54.1289 54.4294 54.5582 54.7435 54.8913 55.1813 55.2202 55.4513 55.5853 55.9846 56.0802 56.2218 56.3179 56.7043 56.7472 56.9970 57.2345 57.3973 57.5089 57.7093 57.8260 58.0151 58.0774 58.1989 58.3266 58.3773 58.7354 58.8643 58.9052 59.2799 59.4103 59.6882 60.1599 60.2673 60.2934 60.3320 60.5045 60.7282 61.1970 61.4790 61.7547 61.8236 61.9994 62.3591 62.4555 62.7377 62.9186 63.0699 63.0984 63.6327 64.0003 64.1050 64.2346 64.3349 64.7004 64.7674 64.8607 65.0958 65.2472 65.5089 65.6022 65.7652 66.0250 66.1908 66.3071 66.3868 66.5001 66.6297 66.7498 66.9020 67.1228 67.2632 67.3754 67.4373 67.5770 67.8542 67.9009 68.1440 68.2660 68.4425 68.5765 68.8592 69.3050 69.3661 69.8113 69.9615 70.1663 70.3207 70.5010 70.7458 70.9561 71.1062 71.3916 71.4784 71.7586 72.0186 72.1671 72.3560 72.4416 72.8229 73.0385 73.0814 73.3131 73.5378 73.6323 73.7935 74.0464 74.2543 74.5783 74.9933 75.1780 75.2996 75.4937 75.6071 75.7902 75.8918 76.0413 76.2965 76.5926 76.7231 76.9872 77.4319 77.5576 77.6255 77.8796 77.9349 78.1243 78.3894 78.5014 78.7582 78.8252 78.8958 79.0837 79.2140 79.2760 79.4892 79.5535 79.8206 79.8233 80.0896 80.1518 80.2031 80.2424 80.4752 80.5738 80.6939 80.9071 80.9366 81.1229 81.2064 81.2924 81.4007 81.5407 81.6274 81.7953 81.8417 81.9803 81.9900 82.1378 82.3799 82.4937 82.6049 82.7924 82.8497 82.8589 83.0111 83.1837 83.2134 83.3857 83.5819 83.6894 83.7771 83.9690 84.0507 84.2308 84.3176 84.4450 84.5755 84.6706 84.7323 84.9785 85.0308 85.1674 85.3051 85.4253 85.5149 85.5257 85.7299 85.7676 86.0117 86.0629 86.2129 86.3598 86.4425 86.4773 86.6173 86.6630 86.8520 87.1050 87.1726 87.3692 87.3747 87.4573 87.5155 87.6132 87.7735 88.0110 88.0865 88.1331 88.3505 88.5852 88.6293 88.6998 89.0253 89.1395 89.1876 89.2350 89.4428 89.4893 89.5928 89.7286 89.7795 89.8407 89.9355 90.0995 90.4231 90.4590 90.6293 90.7732 90.9775 91.0003 91.1439 91.1857 91.5387 91.6283 91.7879 92.0595 92.2631 92.2667 92.4213 92.5644 92.8021 92.9610 93.0794 93.2574 93.3779 93.4826 93.5950 93.7463 93.8270 93.9521 94.2425 94.3591 94.3972 94.4935 94.5692 94.7092 94.8125 95.0705 95.1628 95.2613 95.3063 95.4570 95.6767 95.8901 96.0640 96.1215 96.4026 96.5153 96.5730 96.7268 96.8809 97.1036 97.1411 97.2793 97.3172 97.5922 97.6130 97.6871 97.8238 97.8887 97.9826 98.0929 98.3236 98.3411 98.5110 98.6047 98.7812 98.9731 99.1099 99.1717 99.4108 99.4688 99.7027 99.7598 99.8808 100.0523 100.2457 100.3720 100.6345 100.6770 100.7008 100.8809 101.0943 101.2496 101.3683 101.6129 101.7369 101.8560 101.9298 102.4408 102.5463 102.6683 102.7606 103.1193 103.3174 103.5148 103.6470 103.8257 103.9942 104.2988 104.3981 104.5519 104.6563 104.8751 104.9862 105.0341 105.2842 105.3101 105.4829 105.7730 105.8930 105.9124 106.1871 106.4005 106.5432 106.8422 106.8750 106.9648 107.1149 107.3706 107.4668 107.6965 107.9916 108.1674 108.2719 108.4072 108.6861 108.7306 108.9713 109.1492 109.3593 109.3881 109.5260 109.6292 109.6579 109.8199 109.9116 110.0658 110.1516 110.3468 110.4084 110.8454 110.8896 111.1056 111.2609 111.4213 111.5208 111.7918 111.8029 111.8920 112.0982 112.2202 112.3729 112.5503 112.6286 112.7819 112.9308 113.3605 113.4191 113.5340 113.7938 113.9041 113.9543 114.0741 114.1289 114.3004 114.4146 114.6858 114.7337 115.0659 115.3618 115.5527 115.6868 115.8576 115.9062 116.2601 116.2772 116.5569 116.7581 116.8381 116.9343 116.9991 117.0886 117.4353 117.5751 117.6157 117.6456 117.8456 118.2571 118.3867 118.5629 118.8310 119.0300 119.1094 119.2666 119.4224 119.5707 119.7668 119.9396 120.1480 120.3409 120.5841 120.6521 120.9478 121.2622 121.4879 121.8258 122.0268 122.4296 123.0231 123.0339 123.2818 123.4854 123.7843 123.9454 124.1110 124.2278 124.3384 124.8788 125.3755 125.4666 125.6179 125.7722 125.8831 126.2474 126.3807 126.5953 126.7936 127.1353 127.2857 128.0039 128.3991 128.7846 129.1093 129.1570 129.4977 129.5522 129.7685 129.9151 130.1836 130.4905 131.0236 131.1755 131.3348 131.5022 131.5879 131.6335 131.9456 132.0527 132.5046 132.6363 132.8510 133.2248 133.3894 133.7724 133.9866 134.2542 134.8424 135.3914 135.4782 135.5458 135.8590 136.1072 136.2656 136.5107 136.6573 136.9676 137.5220 137.7448 137.8496 137.9864 138.2317 138.4491 138.5773 138.7125 138.8241 139.0199 139.3140 139.3847 139.5841 139.8045 140.4561 140.6169 140.9087 141.1079 141.1386 141.3296 141.4687 141.6423 141.7143 141.9669 142.0635 142.1990 142.3127 142.5996 142.7118 142.7606 142.7755 142.9811 143.2144 143.2942 143.5845 143.6734 143.7369 143.8593 144.0376 144.0970 144.2422 144.3831 144.5740 144.7744 144.8005 145.2736 145.3745 145.6920 145.7668 145.8130 146.1343 146.2287 146.4152 146.5060 146.7071 146.8685 146.9974 147.0904 147.3628 147.4402 147.5232 147.7968 147.8505 148.0026 148.1886 148.3820 148.6047 148.6611 148.7568 148.8790 149.0714 149.1670 149.4056 149.5677 149.6278 149.8067 150.0454 150.4983 150.6560 150.7351 150.9761 151.2588 151.4451 151.7354 151.8589 152.0122 152.2125 152.5803 152.6532 152.7478 153.0375 153.3185 153.6247 153.8784 153.9757 154.1137 154.2214 154.4736 154.5403 154.7206 154.8428 155.2254 155.4091 155.5406 155.6490 156.0471 156.1576 156.3586 156.7333 156.8232 157.0442 157.0664 157.1776 157.5018 157.8288 158.4197 158.6076 159.2749 159.5031 160.5048 160.6764 161.3787 161.5514 162.1166 162.5388 163.0557 163.3439 163.7463 163.8855 164.5670 164.8278 165.2674 166.0999 166.5051 166.6880 167.2052 167.6949 168.9260 169.1024 169.3769 170.7287 170.9924 171.4891 172.3847 172.6223 173.8581 174.4564 175.6592 176.8233 177.2555 177.7252 177.9894 178.2389 178.4241 179.1784 179.4131 179.4366 180.6883 181.9693 182.0998 183.0655 184.2067 184.6319 184.9727 186.0317 186.3399 186.7672 187.0187 187.3279 187.4242 188.3270 188.4901 188.5091 188.5637 188.6407 188.8742 189.0192 189.0628 189.1017 189.2021 189.3040 189.3950 190.7460 190.8127 191.4074 191.8150 191.9281 192.2585 192.5269 192.9843 193.1433 193.7999 194.6901 194.7925 195.1526 195.3355 196.7447 197.3170 197.6871 199.2530 200.1955 201.4748 202.9632 203.4024 203.4384 203.5026 204.8544 205.7857 206.2613 207.3834 210.1425 210.2850 214.4478 217.1435 227.8431 228.3517 228.5795 232.8406 232.9402 234.9281 239.0038 241.3749 241.6787 244.3033 245.5939 247.0604 247.4077 250.1356 250.3888 261.4570 264.3916 277.2602 613.4781 618.8605 623.5555 631.1791 634.3560 634.9447 636.6990 638.8665 641.6139 641.9614 642.0977 644.5674 645.7781 647.7884 648.1667 648.6851 649.0615 655.8025 885.9407 888.3605 893.9481 895.4757 904.6066 908.5151 1195.9934 1199.5765 1200.2108 1202.5034 1208.3550 1210.3314 1558.1631 1559.1470 1560.6557</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S F F F O O O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">0.859013 -0.166250 -0.163753 -0.173001 -0.475625 -0.433015 -0.247757 -0.372917 -0.402675 -0.250734 -0.206611 -0.168003 -0.118039 -0.436653 -0.437970 -0.372516 -0.301550 0.168188 0.186313 -0.138999 -0.200997 -0.200897 -0.085985 0.372878 0.362838 0.380725 0.409453 0.390869 -0.175611 -0.184365 -0.141575 -0.032311 0.471178 0.108944 0.116306 0.068491 0.106437 0.131412 0.130969 0.168359 0.110408 0.109529 0.096236 0.100195 0.105245 0.126904 0.107707 0.113286 0.126362 0.127389 0.112205 0.219970</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S F F F O O O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">15.1410 9.1662 9.1638 9.1730 8.4756 8.4330 8.2478 8.3729 8.4027 8.2507 7.2066 7.1680 7.1180 7.4367 7.4380 7.3725 6.3016 5.8318 5.8137 6.1390 6.2010 6.2009 6.0860 5.6271 5.6372 5.6193 5.5905 5.6091 6.1756 6.1844 6.1416 6.0323 5.5288 0.8911 0.8837 0.9315 0.8936 0.8686 0.8690 0.8316 0.8896 0.8905 0.9038 0.8998 0.8948 0.8731 0.8923 0.8867 0.8736 0.8726 0.8878 0.7800</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">0.8590 -0.1662 -0.1638 -0.1730 -0.4756 -0.4330 -0.2478 -0.3729 -0.4027 -0.2507 -0.2066 -0.1680 -0.1180 -0.4367 -0.4380 -0.3725 -0.3016 0.1682 0.1863 -0.1390 -0.2010 -0.2009 -0.0860 0.3729 0.3628 0.3807 0.4095 0.3909 -0.1756 -0.1844 -0.1416 -0.0323 0.4712 0.1089 0.1163 0.0685 0.1064 0.1314 0.1310 0.1684 0.1104 0.1095 0.0962 0.1002 0.1052 0.1269 0.1077 0.1133 0.1264 0.1274 0.1122 0.2200</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">5.8257 1.1396 1.1387 1.1336 2.0088 2.0753 2.1381 2.1164 2.1117 2.1527 3.1147 3.1919 3.2057 2.9715 2.9247 2.9770 3.8664 3.6626 3.6103 3.9708 4.0891 3.8915 3.9411 4.1439 4.3805 4.2303 4.0692 4.3028 3.8875 3.8801 3.8973 3.9138 4.4318 1.0098 1.0180 1.0038 1.0047 1.0117 0.9994 1.0360 1.0015 1.0096 1.0026 0.9885 0.9867 1.0259 0.9925 0.9934 0.9961 1.0051 1.0302 1.0384</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">5.8257 1.1396 1.1387 1.1336 2.0088 2.0753 2.1381 2.1164 2.1117 2.1527 3.1147 3.1919 3.2057 2.9715 2.9247 2.9770 3.8664 3.6626 3.6103 3.9708 4.0891 3.8915 3.9411 4.1439 4.3805 4.2303 4.0692 4.3028 3.8875 3.8801 3.8973 3.9138 4.4318 1.0098 1.0180 1.0038 1.0047 1.0117 0.9994 1.0360 1.0015 1.0096 1.0026 0.9885 0.9867 1.0259 0.9925 0.9934 0.9961 1.0051 1.0302 1.0384</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 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="53">1.8332 1.9268 0.9778 0.9346 1.1359 1.1312 1.1235 1.2070 0.8935 1.9723 1.9882 1.1918 0.9390 1.1686 0.8854 1.0828 1.1511 0.9499 1.3444 0.9141 0.9147 1.4761 1.2747 1.4261 1.3718 1.3437 1.5483 1.2913 1.3533 1.3791 0.9596 1.4327 0.8447 1.4643 0.9712 1.4335 0.9629 0.9867 0.9713 0.9809 0.9721 0.9795 0.9731 0.9907 0.9828 0.9816 0.9775 0.9795 0.9807 0.9848 0.9847 0.9722 0.9755</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 4 0 5 0 10 0 16 1 32 2 32 3 32 6 23 6 30 7 23 8 24 9 27 9 31 10 24 10 51 11 24 11 25 11 39 12 26 12 28 12 29 13 25 13 26 14 25 14 27 15 26 15 27 16 17 16 18 17 19 17 21 18 20 18 23 19 22 19 33 20 22 20 34 21 35 21 36 21 37 22 38 28 40 28 41 28 42 29 43 29 44 29 45 30 46 30 47 30 48 31 32 31 49 31 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.030524741</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2137.148478625176</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">19.93383 -19.95245 -0.01861 -17.12985 17.90182 0.77197 -26.75729 25.77490 -0.98239</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.24955</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.17610</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
