<?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="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">S F F F F F O O O O O N N N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.600886"
                        y3="1.17001"
                        z3="-1.056936"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.574232"
                        y3="-1.194409"
                        z3="1.564812"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.425071"
                        y3="0.139194"
                        z3="-0.094242"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.330949"
                        y3="-1.732328"
                        z3="-0.082965"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.276931"
                        y3="5.156378"
                        z3="1.146552"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.169092"
                        y3="3.595596"
                        z3="-0.383288"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.007288"
                        y3="2.493709"
                        z3="0.85996"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.324155"
                        y3="0.134633"
                        z3="-1.738567"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.853803"
                        y3="2.568781"
                        z3="-1.3009"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.226176"
                        y3="-4.177245"
                        z3="0.333125"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.533824"
                        y3="-1.275113"
                        z3="-1.153435"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.01617"
                        y3="0.961602"
                        z3="-1.41952"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.31181"
                        y3="-1.453497"
                        z3="-0.863514"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.138845"
                        y3="-1.294543"
                        z3="-0.663828"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.031917"
                        y3="-0.197085"
                        z3="-1.251236"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.655419"
                        y3="-3.258778"
                        z3="-0.387773"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.672988"
                        y3="0.878699"
                        z3="0.722799"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.566221"
                        y3="0.003535"
                        z3="1.351526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.760229"
                        y3="1.604896"
                        z3="1.504601"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.461576"
                        y3="-0.198744"
                        z3="2.72259"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.723793"
                        y3="-0.174413"
                        z3="-1.1162"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.66302"
                        y3="1.381754"
                        z3="2.871654"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.718834"
                        y3="-0.700829"
                        z3="0.655134"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.161219"
                        y3="-2.109042"
                        z3="-0.510081"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.505686"
                        y3="0.466204"
                        z3="3.466483"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.280262"
                        y3="-3.452831"
                        z3="-0.074538"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.533333"
                        y3="-2.042288"
                        z3="-0.789062"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.883854"
                        y3="3.33318"
                        z3="1.563226"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.548009"
                        y3="-3.960185"
                        z3="-0.047179"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.444681"
                        y3="4.285733"
                        z3="0.530138"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.855302"
                        y3="-4.291594"
                        z3="-0.584885"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.831838"
                        y3="-1.851357"
                        z3="-1.105773"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.555988"
                        y3="1.810957"
                        z3="-1.509412"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.134071"
                        y3="-0.874245"
                        z3="3.226402"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.059773"
                        y3="1.913479"
                        z3="3.474672"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.431624"
                        y3="0.283208"
                        z3="4.529566"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.359168"
                        y3="3.909252"
                        z3="2.333674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.699023"
                        y3="2.772901"
                        z3="2.036209"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.710414"
                        y3="-4.979755"
                        z3="0.279285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.665382"
                        y3="4.84309"
                        z3="0.005175"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.582946"
                        y3="-4.951203"
                        z3="-0.118304"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.52617"
                        y3="-4.739757"
                        z3="-1.526364"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.323631"
                        y3="-3.329831"
                        z3="-0.788815"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.508905"
                        y3="-1.07311"
                        z3="-1.445185"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.095672"
                        y3="-2.156047"
                        z3="-0.093008"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.907103"
                        y3="-2.718882"
                        z3="-1.761363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <formula concise="C16H14F5N5O5S">
                  <atomArray count="16 14 5 5 5 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">469.2587159999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11,25H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,20,22,29,28,18,19,26,30,17,24,21,27,23,5,6,2,3,4,16,14,15,12,13,8,9,10,11,7,1/E:(17,18)(19,20,21)(27,28)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2,27.1,28.1/rA:46nSFFFFFOO1O1OONNN2N2N2C3C3C3C3C3C3CC3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;s13;;s1;s17;s7s17;s18;s12s14s15;s19;s2s3s4s18;s13s14;s20s22;s10s24;s11s13s16;s7;s16s26;s5s6s28;s10;s11;s12;s20;s22;s25;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:-1.6009,1.17,-1.0569;-4.5742,-1.1944,1.5648;-4.4251,.1392,-.0942;-3.3309,-1.7323,-.083;2.2769,5.1564,1.1466;2.1691,3.5956,-.3833;.0073,2.4937,.86;-2.3242,.1346,-1.7386;-1.8538,2.5688,-1.3009;.2262,-4.1772,.3331;4.5338,-1.2751,-1.1534;.0162,.9616,-1.4195;2.3118,-1.4535,-.8635;.1388,-1.2945,-.6638;2.0319,-.1971,-1.2512;3.6554,-3.2588,-.3878;-1.673,.8787,.7228;-2.5662,.0035,1.3515;-.7602,1.6049,1.5046;-2.4616,-.1987,2.7226;.7238,-.1744,-1.1162;-.663,1.3818,2.8717;-3.7188,-.7008,.6551;1.1612,-2.109,-.5101;-1.5057,.4662,3.4665;1.2803,-3.4528,-.0745;3.5333,-2.0423,-.7891;.8839,3.3332,1.5632;2.548,-3.9602,-.0472;1.4447,4.2857,.5301;-.8553,-4.2916,-.5849;5.8318,-1.8514,-1.1058;.556,1.811,-1.5094;-3.1341,-.8742,3.2264;.0598,1.9135,3.4747;-1.4316,.2832,4.5296;.3592,3.9093,2.3337;1.699,2.7729,2.0362;2.7104,-4.9798,.2793;.6654,4.8431,.0052;-1.5829,-4.9512,-.1183;-.5262,-4.7398,-1.5264;-1.3236,-3.3298,-.7888;6.5089,-1.0731,-1.4452;6.0957,-2.156,-.093;5.9071,-2.7189,-1.7614;</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">1724</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">246</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1199</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3889.5594778416 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">5.220e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.717 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">0.284 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.007 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="-1.60088619"
                                 y3="1.17000977"
                                 z3="-1.05693643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.57423226"
                                 y3="-1.19440906"
                                 z3="1.56481215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.42507081"
                                 y3="0.13919353"
                                 z3="-0.09424191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.33094942"
                                 y3="-1.73232832"
                                 z3="-0.08296468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.27693115"
                                 y3="5.15637833"
                                 z3="1.14655168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.16909153"
                                 y3="3.59559584"
                                 z3="-0.38328784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.00728791"
                                 y3="2.49370879"
                                 z3="0.85995989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.32415483"
                                 y3="0.13463321"
                                 z3="-1.738567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.85380337"
                                 y3="2.56878127"
                                 z3="-1.30089984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.22617628"
                                 y3="-4.17724537"
                                 z3="0.33312508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.53382384"
                                 y3="-1.27511279"
                                 z3="-1.15343504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.01617008"
                                 y3="0.96160244"
                                 z3="-1.41951979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.31180989"
                                 y3="-1.45349655"
                                 z3="-0.86351412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.13884545"
                                 y3="-1.29454306"
                                 z3="-0.66382791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.03191692"
                                 y3="-0.1970847"
                                 z3="-1.2512359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="3.65541851"
                                 y3="-3.25877814"
                                 z3="-0.38777271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.67298767"
                                 y3="0.8786988"
                                 z3="0.72279939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.56622134"
                                 y3="0.00353452"
                                 z3="1.35152553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.76022882"
                                 y3="1.60489579"
                                 z3="1.50460059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.46157561"
                                 y3="-0.19874447"
                                 z3="2.72258957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.723793"
                                 y3="-0.17441328"
                                 z3="-1.11620048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.66302008"
                                 y3="1.38175444"
                                 z3="2.87165432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.7188344"
                                 y3="-0.70082895"
                                 z3="0.65513391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.16121905"
                                 y3="-2.10904188"
                                 z3="-0.51008079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.50568635"
                                 y3="0.46620413"
                                 z3="3.46648302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.28026185"
                                 y3="-3.45283131"
                                 z3="-0.07453798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.53333331"
                                 y3="-2.04228834"
                                 z3="-0.78906197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.88385446"
                                 y3="3.33318017"
                                 z3="1.56322555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.54800868"
                                 y3="-3.96018512"
                                 z3="-0.04717899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.44468053"
                                 y3="4.2857332"
                                 z3="0.53013814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.85530154"
                                 y3="-4.29159366"
                                 z3="-0.58488476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.83183777"
                                 y3="-1.85135705"
                                 z3="-1.10577323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.55598821"
                                 y3="1.8109574"
                                 z3="-1.50941152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.13407067"
                                 y3="-0.87424544"
                                 z3="3.22640159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.05977317"
                                 y3="1.91347868"
                                 z3="3.47467162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.43162387"
                                 y3="0.2832083"
                                 z3="4.52956621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.35916781"
                                 y3="3.90925203"
                                 z3="2.33367414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.699023"
                                 y3="2.77290051"
                                 z3="2.03620932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.71041354"
                                 y3="-4.97975507"
                                 z3="0.27928538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.66538209"
                                 y3="4.84308952"
                                 z3="0.00517535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.58294575"
                                 y3="-4.95120262"
                                 z3="-0.11830433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.52616983"
                                 y3="-4.73975658"
                                 z3="-1.5263639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.3236307"
                                 y3="-3.32983122"
                                 z3="-0.78881491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.50890535"
                                 y3="-1.07311005"
                                 z3="-1.44518504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.09567162"
                                 y3="-2.1560466"
                                 z3="-0.09300757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.90710276"
                                 y3="-2.71888235"
                                 z3="-1.76136342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H14F5N5O5S">
                           <atomArray count="16 14 5 5 5 1" elementType="C H F N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">469.2587159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11,25H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,20,22,29,28,18,19,26,30,17,24,21,27,23,5,6,2,3,4,16,14,15,12,13,8,9,10,11,7,1/E:(17,18)(19,20,21)(27,28)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2,27.1,28.1/rA:46nSFFFFFOO1O1OONNN2N2N2C3C3C3C3C3C3CC3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;s13;;s1;s17;s7s17;s18;s12s14s15;s19;s2s3s4s18;s13s14;s20s22;s10s24;s11s13s16;s7;s16s26;s5s6s28;s10;s11;s12;s20;s22;s25;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:-1.6009,1.17,-1.0569;-4.5742,-1.1944,1.5648;-4.4251,.1392,-.0942;-3.3309,-1.7323,-.083;2.2769,5.1564,1.1466;2.1691,3.5956,-.3833;.0073,2.4937,.86;-2.3242,.1346,-1.7386;-1.8538,2.5688,-1.3009;.2262,-4.1772,.3331;4.5338,-1.2751,-1.1534;.0162,.9616,-1.4195;2.3118,-1.4535,-.8635;.1388,-1.2945,-.6638;2.0319,-.1971,-1.2512;3.6554,-3.2588,-.3878;-1.673,.8787,.7228;-2.5662,.0035,1.3515;-.7602,1.6049,1.5046;-2.4616,-.1987,2.7226;.7238,-.1744,-1.1162;-.663,1.3818,2.8717;-3.7188,-.7008,.6551;1.1612,-2.109,-.5101;-1.5057,.4662,3.4665;1.2803,-3.4528,-.0745;3.5333,-2.0423,-.7891;.8839,3.3332,1.5632;2.548,-3.9602,-.0472;1.4447,4.2857,.5301;-.8553,-4.2916,-.5849;5.8318,-1.8514,-1.1058;.556,1.811,-1.5094;-3.1341,-.8742,3.2264;.0598,1.9135,3.4747;-1.4316,.2832,4.5296;.3592,3.9093,2.3337;1.699,2.7729,2.0362;2.7104,-4.9798,.2793;.6654,4.8431,.0052;-1.5829,-4.9512,-.1183;-.5262,-4.7398,-1.5264;-1.3236,-3.3298,-.7888;6.5089,-1.0731,-1.4452;6.0957,-2.156,-.093;5.9071,-2.7189,-1.7614;</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="-1.600886"
                        y3="1.17001"
                        z3="-1.056936"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.574232"
                        y3="-1.194409"
                        z3="1.564812"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.425071"
                        y3="0.139194"
                        z3="-0.094242"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.330949"
                        y3="-1.732328"
                        z3="-0.082965"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.276931"
                        y3="5.156378"
                        z3="1.146552"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.169092"
                        y3="3.595596"
                        z3="-0.383288"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.007288"
                        y3="2.493709"
                        z3="0.85996"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.324155"
                        y3="0.134633"
                        z3="-1.738567"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.853803"
                        y3="2.568781"
                        z3="-1.3009"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.226176"
                        y3="-4.177245"
                        z3="0.333125"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.533824"
                        y3="-1.275113"
                        z3="-1.153435"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.01617"
                        y3="0.961602"
                        z3="-1.41952"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.31181"
                        y3="-1.453497"
                        z3="-0.863514"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.138845"
                        y3="-1.294543"
                        z3="-0.663828"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.031917"
                        y3="-0.197085"
                        z3="-1.251236"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.655419"
                        y3="-3.258778"
                        z3="-0.387773"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.672988"
                        y3="0.878699"
                        z3="0.722799"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.566221"
                        y3="0.003535"
                        z3="1.351526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.760229"
                        y3="1.604896"
                        z3="1.504601"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.461576"
                        y3="-0.198744"
                        z3="2.72259"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.723793"
                        y3="-0.174413"
                        z3="-1.1162"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.66302"
                        y3="1.381754"
                        z3="2.871654"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.718834"
                        y3="-0.700829"
                        z3="0.655134"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.161219"
                        y3="-2.109042"
                        z3="-0.510081"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.505686"
                        y3="0.466204"
                        z3="3.466483"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.280262"
                        y3="-3.452831"
                        z3="-0.074538"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.533333"
                        y3="-2.042288"
                        z3="-0.789062"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.883854"
                        y3="3.33318"
                        z3="1.563226"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.548009"
                        y3="-3.960185"
                        z3="-0.047179"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.444681"
                        y3="4.285733"
                        z3="0.530138"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.855302"
                        y3="-4.291594"
                        z3="-0.584885"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.831838"
                        y3="-1.851357"
                        z3="-1.105773"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.555988"
                        y3="1.810957"
                        z3="-1.509412"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.134071"
                        y3="-0.874245"
                        z3="3.226402"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.059773"
                        y3="1.913479"
                        z3="3.474672"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.431624"
                        y3="0.283208"
                        z3="4.529566"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.359168"
                        y3="3.909252"
                        z3="2.333674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.699023"
                        y3="2.772901"
                        z3="2.036209"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.710414"
                        y3="-4.979755"
                        z3="0.279285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.665382"
                        y3="4.84309"
                        z3="0.005175"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.582946"
                        y3="-4.951203"
                        z3="-0.118304"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.52617"
                        y3="-4.739757"
                        z3="-1.526364"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.323631"
                        y3="-3.329831"
                        z3="-0.788815"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.508905"
                        y3="-1.07311"
                        z3="-1.445185"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.095672"
                        y3="-2.156047"
                        z3="-0.093008"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.907103"
                        y3="-2.718882"
                        z3="-1.761363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <formula concise="C16H14F5N5O5S">
                  <atomArray count="16 14 5 5 5 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">469.2587159999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11,25H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,20,22,29,28,18,19,26,30,17,24,21,27,23,5,6,2,3,4,16,14,15,12,13,8,9,10,11,7,1/E:(17,18)(19,20,21)(27,28)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,22.2,23.2,24.2,27.1,28.1/rA:46nSFFFFFOO1O1OONNN2N2N2C3C3C3C3C3C3CC3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;s13;;s1;s17;s7s17;s18;s12s14s15;s19;s2s3s4s18;s13s14;s20s22;s10s24;s11s13s16;s7;s16s26;s5s6s28;s10;s11;s12;s20;s22;s25;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:-1.6009,1.17,-1.0569;-4.5742,-1.1944,1.5648;-4.4251,.1392,-.0942;-3.3309,-1.7323,-.083;2.2769,5.1564,1.1466;2.1691,3.5956,-.3833;.0073,2.4937,.86;-2.3242,.1346,-1.7386;-1.8538,2.5688,-1.3009;.2262,-4.1772,.3331;4.5338,-1.2751,-1.1534;.0162,.9616,-1.4195;2.3118,-1.4535,-.8635;.1388,-1.2945,-.6638;2.0319,-.1971,-1.2512;3.6554,-3.2588,-.3878;-1.673,.8787,.7228;-2.5662,.0035,1.3515;-.7602,1.6049,1.5046;-2.4616,-.1987,2.7226;.7238,-.1744,-1.1162;-.663,1.3818,2.8717;-3.7188,-.7008,.6551;1.1612,-2.109,-.5101;-1.5057,.4662,3.4665;1.2803,-3.4528,-.0745;3.5333,-2.0423,-.7891;.8839,3.3332,1.5632;2.548,-3.9602,-.0472;1.4447,4.2857,.5301;-.8553,-4.2916,-.5849;5.8318,-1.8514,-1.1058;.556,1.811,-1.5094;-3.1341,-.8742,3.2264;.0598,1.9135,3.4747;-1.4316,.2832,4.5296;.3592,3.9093,2.3337;1.699,2.7729,2.0362;2.7104,-4.9798,.2793;.6654,4.8431,.0052;-1.5829,-4.9512,-.1183;-.5262,-4.7398,-1.5264;-1.3236,-3.3298,-.7888;6.5089,-1.0731,-1.4452;6.0957,-2.156,-.093;5.9071,-2.7189,-1.7614;</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">-2165.59143411</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3889.55947784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6055.15091195</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10720.09860697</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4664.94769502</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4323.88655404</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2158.29511993</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00338059</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">122.999913380033</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">122.999913380033</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">245.999826760066</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-174.625522244115</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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74.2475 74.8908 75.0028 75.2125 75.4104 75.6284 75.6950 75.8403 76.0129 76.1826 76.5057 76.6380 76.7181 76.8719 76.9505 77.3113 77.4606 77.6486 78.0421 78.1386 78.2038 78.3326 78.4673 78.6646 79.0493 79.2629 79.3599 79.5004 79.5566 79.6602 79.9730 80.0041 80.1446 80.3589 80.4148 80.6540 80.7733 80.8035 81.1127 81.3128 81.4732 81.6261 81.7669 81.8906 82.0334 82.1255 82.2345 82.3512 82.5026 82.7316 82.8000 82.9150 83.0481 83.2132 83.2523 83.3029 83.4996 83.5376 83.7220 83.7584 84.0238 84.1107 84.3189 84.3805 84.5545 84.7602 84.9659 85.0550 85.1383 85.3765 85.5143 85.5530 85.8226 86.0398 86.1621 86.2545 86.3823 86.4372 86.4580 86.6225 86.9296 86.9572 87.1332 87.1589 87.2134 87.2894 87.5541 87.6494 87.7812 87.9221 88.2474 88.2746 88.3982 88.4275 88.5634 88.6089 88.8190 88.9916 89.0502 89.2161 89.4736 89.6427 89.7748 90.0238 90.0891 90.1972 90.3839 90.4741 90.5977 90.6442 90.8388 91.0629 91.2039 91.2546 91.3478 91.5101 91.6085 91.8877 92.0714 92.2410 92.2727 92.3519 92.4646 92.6213 92.7008 92.9740 93.1188 93.2959 93.5188 93.7216 93.8094 94.0371 94.1418 94.2487 94.3885 94.5040 94.6308 94.7857 95.0655 95.2595 95.3790 95.4161 95.6573 95.6956 95.7973 95.9604 96.0942 96.2555 96.6263 96.7778 96.9701 97.0477 97.2995 97.3548 97.5671 97.5977 97.9064 97.9524 98.0632 98.1844 98.4500 98.5579 98.6757 98.8874 99.0138 99.2464 99.5353 99.6910 99.8123 100.0304 100.2482 100.6345 100.7386 100.8074 100.8908 101.0500 101.1689 101.3396 101.4606 101.7193 102.0444 102.2239 102.3206 102.4623 102.5958 103.0954 103.1472 103.3541 103.7404 103.8230 104.0313 104.1649 104.2852 104.4614 104.7020 104.9911 105.1456 105.2816 105.3653 105.4805 105.7147 105.8277 106.1977 106.2613 106.3278 106.5698 106.7212 106.7764 107.0762 107.1221 107.3856 107.4952 107.7340 107.8598 108.0140 108.2224 108.3807 108.4732 108.7246 108.9438 109.3172 109.3976 109.4603 109.6347 109.8020 109.9052 110.1730 110.2863 110.5691 110.6954 110.8235 110.9657 111.1535 111.2572 111.3844 111.5052 111.7411 111.8379 112.0024 112.4279 112.4923 112.7100 112.8084 112.9750 113.1149 113.2736 113.5021 113.6816 113.7018 113.9558 114.1662 114.3307 114.7447 114.8904 115.2621 115.4305 115.4454 115.4924 115.6772 115.9222 116.1979 116.3653 116.5463 116.9332 117.1033 117.2671 117.4038 117.6566 117.7716 118.0668 118.4348 118.4716 118.5378 118.7044 118.9169 119.1331 119.2913 119.4799 119.5764 119.8203 119.9633 120.1724 120.4662 120.8688 121.0581 121.5207 121.7686 122.3196 122.7521 122.8065 123.1375 123.3131 123.7446 124.0801 124.2047 124.5950 125.0285 125.2057 125.3039 125.6537 126.1075 126.1618 126.6467 126.9323 126.9653 127.3415 127.9928 128.3258 128.6705 128.8352 129.0131 129.3105 129.4612 129.7241 130.3451 130.5172 130.6830 130.7343 131.0030 131.2095 131.4274 131.7628 131.8519 132.1953 132.3220 132.7198 133.0305 133.4336 133.8642 134.0097 134.4519 134.5640 134.7083 135.0605 135.3693 135.8136 136.0495 136.2508 136.3999 136.5033 136.7742 136.9245 137.0024 137.7893 138.2193 138.4692 138.5726 138.8177 139.1149 139.3328 139.4397 139.8802 140.0875 140.1932 140.4152 140.6646 140.9344 141.0939 141.4156 141.5780 141.7826 141.9210 142.0496 142.4360 142.5034 142.7377 142.7642 142.8900 142.9534 143.2709 143.4342 143.6029 143.7463 144.2550 144.3149 144.5525 144.8244 145.0337 145.2722 145.4246 145.5200 145.5970 145.8501 146.0319 146.1289 146.3093 146.6564 146.6935 146.7979 147.0151 147.0817 147.3214 147.5350 147.6559 147.8000 148.0586 148.1757 148.4215 148.6511 148.8533 149.1257 149.1616 149.5603 149.6639 150.1993 150.2635 150.7469 151.4106 151.4822 151.6158 151.8737 152.1558 152.4434 152.6054 152.7512 153.1572 153.4478 153.8037 154.2232 154.3381 154.5007 154.6875 154.8382 154.9968 155.1004 155.1398 155.5172 155.9230 156.3970 156.9165 156.9994 157.8747 157.9633 158.2762 158.8650 159.4319 159.5992 160.2077 160.8492 161.5837 162.1335 162.8830 163.7471 164.1763 164.4928 165.0484 165.2052 166.8186 167.8063 168.2322 168.5824 168.9404 169.9130 171.0518 171.1709 172.3424 173.0657 174.3607 174.9380 175.7892 176.1353 176.7157 177.9442 178.2881 179.0364 179.7638 180.7352 182.1794 184.8360 184.9746 185.3589 185.7363 185.8369 186.0902 186.6684 187.1953 187.7036 187.7575 187.9018 188.8806 188.9071 188.9265 189.0778 189.1222 189.2602 189.2810 189.4530 189.4972 189.5530 189.6670 189.7607 190.0659 190.1698 190.4661 190.5962 190.6784 191.2504 191.9809 192.2909 192.3825 192.5372 192.8002 192.8599 193.0409 193.6393 194.9984 195.1153 195.3444 195.5429 195.7702 197.1311 197.4797 197.7183 200.7926 201.0169 201.5758 202.6664 202.7187 203.5862 203.8142 203.8707 204.0888 204.3248 204.3680 205.4115 205.8511 206.4323 207.2897 208.5065 209.9094 210.5525 213.9433 217.3926 228.3847 228.4744 229.0649 229.5283 229.9357 232.0146 233.0882 234.0647 234.3372 236.2586 239.4193 239.9253 241.6084 242.0586 243.2567 244.9139 245.6648 246.0084 246.6502 247.8257 248.0600 248.3351 249.4208 251.4883 251.8333 260.0884 264.7556 277.3797 614.0809 619.9930 627.1662 627.3813 628.1141 631.3469 633.5843 633.7907 636.1274 636.2668 639.9738 640.8684 643.4830 644.1634 645.5196 648.3111 654.2407 881.8499 887.2351 888.4130 897.1233 903.9254 1193.1396 1202.5228 1207.2398 1208.6908 1215.0781 1558.4217 1559.2790 1559.3043 1560.7480 1566.7867</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">S F F F F F O O O O O N N N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">0.848171 -0.178408 -0.153996 -0.146509 -0.194086 -0.193313 -0.295381 -0.416406 -0.448338 -0.312784 -0.250042 -0.191457 0.142810 -0.401279 -0.331322 -0.372139 -0.286790 0.012482 0.399671 -0.129098 0.282253 -0.202733 0.540737 0.242209 -0.109891 0.082007 0.392016 -0.017537 -0.025150 0.278098 -0.119598 -0.120073 0.180488 0.130948 0.120390 0.135417 0.110277 0.110828 0.120064 0.090002 0.110952 0.095582 0.127765 0.125962 0.107673 0.109528</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">S F F F F F O O O O O N N N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">15.1518 9.1784 9.1540 9.1465 9.1941 9.1933 8.2954 8.4164 8.4483 8.3128 8.2500 7.1915 6.8572 7.4013 7.3313 7.3721 6.2868 5.9875 5.6003 6.1291 5.7177 6.2027 5.4593 5.7578 6.1099 5.9180 5.6080 6.0175 6.0252 5.7219 6.1196 6.1201 0.8195 0.8691 0.8796 0.8646 0.8897 0.8892 0.8799 0.9100 0.8890 0.9044 0.8722 0.8740 0.8923 0.8905</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="46">0.8482 -0.1784 -0.1540 -0.1465 -0.1941 -0.1933 -0.2954 -0.4164 -0.4483 -0.3128 -0.2500 -0.1915 0.1428 -0.4013 -0.3313 -0.3721 -0.2868 0.0125 0.3997 -0.1291 0.2823 -0.2027 0.5407 0.2422 -0.1099 0.0820 0.3920 -0.0175 -0.0252 0.2781 -0.1196 -0.1201 0.1805 0.1309 0.1204 0.1354 0.1103 0.1108 0.1201 0.0900 0.1110 0.0956 0.1278 0.1260 0.1077 0.1095</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">5.8912 1.1177 1.1560 1.1478 1.0941 1.0824 2.1020 2.0824 2.0495 2.0655 2.1693 3.1356 3.4118 3.0379 2.8404 3.0626 3.9415 3.7547 3.6989 4.0048 4.1993 3.9923 4.4247 3.8537 4.0050 3.8944 4.1487 3.8391 4.0884 4.1862 3.8457 3.8664 1.0398 1.0176 1.0136 1.0004 0.9962 1.0004 1.0096 0.9856 0.9956 0.9936 0.9893 0.9924 0.9996 0.9998</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">5.8912 1.1177 1.1560 1.1478 1.0941 1.0824 2.1020 2.0824 2.0495 2.0655 2.1693 3.1356 3.4118 3.0379 2.8404 3.0626 3.9415 3.7547 3.6989 4.0048 4.1993 3.9923 4.4247 3.8537 4.0050 3.8944 4.1487 3.8391 4.0884 4.1862 3.8457 3.8664 1.0398 1.0176 1.0136 1.0004 0.9962 1.0004 1.0096 0.9856 0.9956 0.9936 0.9893 0.9924 0.9996 0.9998</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="48">1.9169 1.8975 1.0054 0.9292 1.1155 1.1453 1.1440 1.0765 1.0661 1.0726 0.9240 1.1268 0.8979 1.2408 0.8937 1.0925 0.9511 0.9930 1.1694 1.1659 1.3515 1.5221 1.5946 1.5600 1.3346 1.3307 1.2854 1.4263 0.9728 1.3383 1.4357 0.9557 1.4732 0.9569 1.0619 0.9637 1.5942 0.9760 0.9682 0.9612 0.9992 1.0041 0.9880 0.9741 0.9701 0.9818 0.9793 0.9793</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 7 0 8 0 11 0 16 1 22 2 22 3 22 4 29 5 29 6 18 6 27 9 25 9 30 10 26 10 31 11 20 11 32 12 14 12 23 12 26 13 20 13 23 14 20 15 26 15 28 16 17 16 18 17 19 17 22 18 21 19 24 19 33 21 24 21 34 23 25 24 35 25 28 27 29 27 36 27 37 28 38 29 39 30 40 30 41 30 42 31 43 31 44 31 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026307536</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2165.617741643811</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">23.33949 -21.54961 1.78987 -13.98807 13.76831 -0.21975 5.41100 -3.41985 1.99115</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.68638</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.82823</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
