<?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="-2.065136"
                        y3="-1.18769"
                        z3="0.429352"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.015914"
                        y3="2.013084"
                        z3="-2.187001"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.216115"
                        y3="0.044449"
                        z3="-2.16979"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-4.822433"
                        y3="0.578388"
                        z3="-0.824253"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.224809"
                        y3="0.583041"
                        z3="4.518011"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.477894"
                        y3="1.896224"
                        z3="4.654945"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.749426"
                        y3="0.41878"
                        z3="2.593441"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.363522"
                        y3="-1.821667"
                        z3="1.510563"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.40034"
                        y3="-1.600633"
                        z3="0.078469"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.395536"
                        y3="0.434848"
                        z3="0.91586"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.988547"
                        y3="-2.428436"
                        z3="-3.634882"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-1.180895"
                        y3="-1.407453"
                        z3="-0.975884"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.083046"
                        y3="-1.437839"
                        z3="-1.830118"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.911638"
                        y3="-0.597279"
                        z3="-0.185626"/>
                  <atom elementType="N"
                        id="a15"
                        x3="0.821941"
                        y3="-1.818392"
                        z3="-2.091751"/>
                  <atom elementType="N"
                        id="a16"
                        x3="4.35335"
                        y3="-1.303921"
                        z3="-2.163424"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.027481"
                        y3="0.609483"
                        z3="0.593757"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.700064"
                        y3="1.458591"
                        z3="-0.313854"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.268919"
                        y3="1.180812"
                        z3="1.623186"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.523251"
                        y3="2.828403"
                        z3="-0.215734"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.176493"
                        y3="-1.285943"
                        z3="-1.076506"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.10792"
                        y3="2.564916"
                        z3="1.692603"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.689473"
                        y3="1.0014"
                        z3="-1.372074"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.12659"
                        y3="-0.712941"
                        z3="-0.674007"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.715213"
                        y3="3.377364"
                        z3="0.769212"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.393276"
                        y3="-0.254859"
                        z3="-0.231252"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.202258"
                        y3="-1.718469"
                        z3="-2.552157"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.645562"
                        y3="0.427391"
                        z3="2.811984"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.461277"
                        y3="-0.581469"
                        z3="-1.01821"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.887086"
                        y3="0.655024"
                        z3="4.283801"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.641217"
                        y3="0.819215"
                        z3="1.447541"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.128655"
                        y3="-2.768871"
                        z3="-4.411919"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.66696"
                        y3="-1.876508"
                        z3="-1.72645"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.027262"
                        y3="3.49302"
                        z3="-0.899092"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.529216"
                        y3="2.984769"
                        z3="2.504274"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.594123"
                        y3="4.450536"
                        z3="0.826919"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.052908"
                        y3="-0.54026"
                        z3="2.516842"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.155024"
                        y3="1.19326"
                        z3="2.221286"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.46841"
                        y3="-0.278931"
                        z3="-0.76378"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.378874"
                        y3="-0.07208"
                        z3="4.920279"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.161832"
                        y3="1.527899"
                        z3="0.796539"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.29097"
                        y3="-0.043423"
                        z3="1.622945"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.432982"
                        y3="1.299905"
                        z3="2.399776"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.636688"
                        y3="-1.879586"
                        z3="-4.785188"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.839271"
                        y3="-3.362326"
                        z3="-3.836606"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.749561"
                        y3="-3.353584"
                        z3="-5.244814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" 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 a28" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a46" 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:-2.0651,-1.1877,.4294;-4.0159,2.0131,-2.187;-3.2161,.0444,-2.1698;-4.8224,.5784,-.8243;2.2248,.583,4.518;.4779,1.8962,4.6549;-.7494,.4188,2.5934;-1.3635,-1.8217,1.5106;-3.4003,-1.6006,.0785;3.3955,.4348,.9159;2.9885,-2.4284,-3.6349;-1.1809,-1.4075,-.9759;2.083,-1.4378,-1.8301;.9116,-.5973,-.1856;.8219,-1.8184,-2.0918;4.3533,-1.3039,-2.1634;-2.0275,.6095,.5938;-2.7001,1.4586,-.3139;-1.2689,1.1808,1.6232;-2.5233,2.8284,-.2157;.1765,-1.2859,-1.0765;-1.1079,2.5649,1.6926;-3.6895,1.0014,-1.3721;2.1266,-.7129,-.674;-1.7152,3.3774,.7692;3.3933,-.2549,-.2313;3.2023,-1.7185,-2.5522;.6456,.4274,2.812;4.4613,-.5815,-1.0182;.8871,.655,4.2838;4.6412,.8192,1.4475;4.1287,-2.7689,-4.4119;-1.667,-1.8765,-1.7265;-3.0273,3.493,-.8991;-.5292,2.9848,2.5043;-1.5941,4.4505,.8269;1.0529,-.5403,2.5168;1.155,1.1933,2.2213;5.4684,-.2789,-.7638;.3789,-.0721,4.9203;5.1618,1.5279,.7965;5.291,-.0434,1.6229;4.433,1.2999,2.3998;4.6367,-1.8796,-4.7852;4.8393,-3.3623,-3.8366;3.7496,-3.3536,-5.2448;</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">3854.7228876138 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">5.445e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.505 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">0.248 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.760 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="-2.06513617"
                                 y3="-1.18769024"
                                 z3="0.42935173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.01591411"
                                 y3="2.01308438"
                                 z3="-2.18700107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.21611496"
                                 y3="0.04444894"
                                 z3="-2.16979044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-4.82243279"
                                 y3="0.57838755"
                                 z3="-0.82425292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.22480926"
                                 y3="0.58304051"
                                 z3="4.51801098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.47789352"
                                 y3="1.8962243"
                                 z3="4.65494535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.74942572"
                                 y3="0.41877992"
                                 z3="2.59344079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.36352174"
                                 y3="-1.82166691"
                                 z3="1.51056303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.40034037"
                                 y3="-1.60063339"
                                 z3="0.07846881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.39553639"
                                 y3="0.43484785"
                                 z3="0.91586042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.98854652"
                                 y3="-2.42843555"
                                 z3="-3.63488168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.18089455"
                                 y3="-1.40745257"
                                 z3="-0.97588361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.08304634"
                                 y3="-1.43783888"
                                 z3="-1.83011841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.91163778"
                                 y3="-0.5972792"
                                 z3="-0.18562642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="0.82194139"
                                 y3="-1.81839218"
                                 z3="-2.09175102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="4.35334964"
                                 y3="-1.30392148"
                                 z3="-2.16342373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.02748129"
                                 y3="0.60948334"
                                 z3="0.59375727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.70006389"
                                 y3="1.45859061"
                                 z3="-0.31385354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.26891896"
                                 y3="1.18081163"
                                 z3="1.62318578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5232511"
                                 y3="2.82840346"
                                 z3="-0.21573391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.17649278"
                                 y3="-1.28594264"
                                 z3="-1.07650556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.10792029"
                                 y3="2.56491554"
                                 z3="1.69260268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.68947261"
                                 y3="1.0013997"
                                 z3="-1.37207368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.12659019"
                                 y3="-0.7129411"
                                 z3="-0.67400696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.71521309"
                                 y3="3.37736383"
                                 z3="0.76921243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.3932759"
                                 y3="-0.25485946"
                                 z3="-0.23125164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.20225839"
                                 y3="-1.71846903"
                                 z3="-2.55215685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.64556214"
                                 y3="0.42739144"
                                 z3="2.81198426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.4612769"
                                 y3="-0.58146859"
                                 z3="-1.01821016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.88708589"
                                 y3="0.65502413"
                                 z3="4.28380087">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.6412174"
                                 y3="0.8192146"
                                 z3="1.44754138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.1286554"
                                 y3="-2.7688706"
                                 z3="-4.41191905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.66696025"
                                 y3="-1.87650801"
                                 z3="-1.72644978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.02726185"
                                 y3="3.4930196"
                                 z3="-0.89909185">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.52921624"
                                 y3="2.9847685"
                                 z3="2.50427409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.5941225"
                                 y3="4.45053581"
                                 z3="0.82691857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.05290839"
                                 y3="-0.54025986"
                                 z3="2.51684213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.15502435"
                                 y3="1.19326021"
                                 z3="2.22128628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4684098"
                                 y3="-0.27893092"
                                 z3="-0.76377978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.37887402"
                                 y3="-0.07208029"
                                 z3="4.92027863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.16183238"
                                 y3="1.52789911"
                                 z3="0.79653899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.29096981"
                                 y3="-0.04342334"
                                 z3="1.62294488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.43298184"
                                 y3="1.29990475"
                                 z3="2.39977628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.6366884"
                                 y3="-1.87958638"
                                 z3="-4.78518754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.83927128"
                                 y3="-3.36232635"
                                 z3="-3.83660588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.74956083"
                                 y3="-3.35358353"
                                 z3="-5.24481361">
                              <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 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" 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 a28" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a42" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a46" 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:-2.0651,-1.1877,.4294;-4.0159,2.0131,-2.187;-3.2161,.0444,-2.1698;-4.8224,.5784,-.8243;2.2248,.583,4.518;.4779,1.8962,4.6549;-.7494,.4188,2.5934;-1.3635,-1.8217,1.5106;-3.4003,-1.6006,.0785;3.3955,.4348,.9159;2.9885,-2.4284,-3.6349;-1.1809,-1.4075,-.9759;2.083,-1.4378,-1.8301;.9116,-.5973,-.1856;.8219,-1.8184,-2.0918;4.3533,-1.3039,-2.1634;-2.0275,.6095,.5938;-2.7001,1.4586,-.3139;-1.2689,1.1808,1.6232;-2.5233,2.8284,-.2157;.1765,-1.2859,-1.0765;-1.1079,2.5649,1.6926;-3.6895,1.0014,-1.3721;2.1266,-.7129,-.674;-1.7152,3.3774,.7692;3.3933,-.2549,-.2313;3.2023,-1.7185,-2.5522;.6456,.4274,2.812;4.4613,-.5815,-1.0182;.8871,.655,4.2838;4.6412,.8192,1.4475;4.1287,-2.7689,-4.4119;-1.667,-1.8765,-1.7264;-3.0273,3.493,-.8991;-.5292,2.9848,2.5043;-1.5941,4.4505,.8269;1.0529,-.5403,2.5168;1.155,1.1933,2.2213;5.4684,-.2789,-.7638;.3789,-.0721,4.9203;5.1618,1.5279,.7965;5.291,-.0434,1.6229;4.433,1.2999,2.3998;4.6367,-1.8796,-4.7852;4.8393,-3.3623,-3.8366;3.7496,-3.3536,-5.2448;</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="-2.065136"
                        y3="-1.18769"
                        z3="0.429352"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.015914"
                        y3="2.013084"
                        z3="-2.187001"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.216115"
                        y3="0.044449"
                        z3="-2.16979"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-4.822433"
                        y3="0.578388"
                        z3="-0.824253"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.224809"
                        y3="0.583041"
                        z3="4.518011"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.477894"
                        y3="1.896224"
                        z3="4.654945"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.749426"
                        y3="0.41878"
                        z3="2.593441"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.363522"
                        y3="-1.821667"
                        z3="1.510563"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.40034"
                        y3="-1.600633"
                        z3="0.078469"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.395536"
                        y3="0.434848"
                        z3="0.91586"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.988547"
                        y3="-2.428436"
                        z3="-3.634882"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-1.180895"
                        y3="-1.407453"
                        z3="-0.975884"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.083046"
                        y3="-1.437839"
                        z3="-1.830118"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.911638"
                        y3="-0.597279"
                        z3="-0.185626"/>
                  <atom elementType="N"
                        id="a15"
                        x3="0.821941"
                        y3="-1.818392"
                        z3="-2.091751"/>
                  <atom elementType="N"
                        id="a16"
                        x3="4.35335"
                        y3="-1.303921"
                        z3="-2.163424"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.027481"
                        y3="0.609483"
                        z3="0.593757"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.700064"
                        y3="1.458591"
                        z3="-0.313854"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.268919"
                        y3="1.180812"
                        z3="1.623186"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.523251"
                        y3="2.828403"
                        z3="-0.215734"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.176493"
                        y3="-1.285943"
                        z3="-1.076506"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.10792"
                        y3="2.564916"
                        z3="1.692603"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.689473"
                        y3="1.0014"
                        z3="-1.372074"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.12659"
                        y3="-0.712941"
                        z3="-0.674007"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.715213"
                        y3="3.377364"
                        z3="0.769212"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.393276"
                        y3="-0.254859"
                        z3="-0.231252"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.202258"
                        y3="-1.718469"
                        z3="-2.552157"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.645562"
                        y3="0.427391"
                        z3="2.811984"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.461277"
                        y3="-0.581469"
                        z3="-1.01821"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.887086"
                        y3="0.655024"
                        z3="4.283801"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.641217"
                        y3="0.819215"
                        z3="1.447541"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.128655"
                        y3="-2.768871"
                        z3="-4.411919"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.66696"
                        y3="-1.876508"
                        z3="-1.72645"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.027262"
                        y3="3.49302"
                        z3="-0.899092"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.529216"
                        y3="2.984769"
                        z3="2.504274"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.594123"
                        y3="4.450536"
                        z3="0.826919"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.052908"
                        y3="-0.54026"
                        z3="2.516842"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.155024"
                        y3="1.19326"
                        z3="2.221286"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.46841"
                        y3="-0.278931"
                        z3="-0.76378"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.378874"
                        y3="-0.07208"
                        z3="4.920279"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.161832"
                        y3="1.527899"
                        z3="0.796539"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.29097"
                        y3="-0.043423"
                        z3="1.622945"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.432982"
                        y3="1.299905"
                        z3="2.399776"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.636688"
                        y3="-1.879586"
                        z3="-4.785188"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.839271"
                        y3="-3.362326"
                        z3="-3.836606"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.749561"
                        y3="-3.353584"
                        z3="-5.244814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" 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 a28" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a46" 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:-2.0651,-1.1877,.4294;-4.0159,2.0131,-2.187;-3.2161,.0444,-2.1698;-4.8224,.5784,-.8243;2.2248,.583,4.518;.4779,1.8962,4.6549;-.7494,.4188,2.5934;-1.3635,-1.8217,1.5106;-3.4003,-1.6006,.0785;3.3955,.4348,.9159;2.9885,-2.4284,-3.6349;-1.1809,-1.4075,-.9759;2.083,-1.4378,-1.8301;.9116,-.5973,-.1856;.8219,-1.8184,-2.0918;4.3533,-1.3039,-2.1634;-2.0275,.6095,.5938;-2.7001,1.4586,-.3139;-1.2689,1.1808,1.6232;-2.5233,2.8284,-.2157;.1765,-1.2859,-1.0765;-1.1079,2.5649,1.6926;-3.6895,1.0014,-1.3721;2.1266,-.7129,-.674;-1.7152,3.3774,.7692;3.3933,-.2549,-.2313;3.2023,-1.7185,-2.5522;.6456,.4274,2.812;4.4613,-.5815,-1.0182;.8871,.655,4.2838;4.6412,.8192,1.4475;4.1287,-2.7689,-4.4119;-1.667,-1.8765,-1.7265;-3.0273,3.493,-.8991;-.5292,2.9848,2.5043;-1.5941,4.4505,.8269;1.0529,-.5403,2.5168;1.155,1.1933,2.2213;5.4684,-.2789,-.7638;.3789,-.0721,4.9203;5.1618,1.5279,.7965;5.291,-.0434,1.6229;4.433,1.2999,2.3998;4.6367,-1.8796,-4.7852;4.8393,-3.3623,-3.8366;3.7496,-3.3536,-5.2448;</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">-2165.58889738</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3854.72288761</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6020.31178499</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10650.66105272</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4630.34926773</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4323.88552420</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2158.29662682</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00337872</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">122.999969925345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">122.999969925345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">245.999939850690</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-174.627132419787</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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74.9248 75.0259 75.1010 75.2962 75.4398 75.6945 75.7803 75.9674 76.0499 76.1804 76.2392 76.4338 76.5694 76.7595 77.2700 77.3441 77.6642 77.9947 78.0877 78.1699 78.3025 78.7307 78.8957 79.0993 79.2195 79.2810 79.3560 79.6359 79.7348 79.8192 79.9181 80.0425 80.1446 80.2566 80.4669 80.6096 80.7463 80.8382 81.0065 81.1926 81.4096 81.5271 81.6868 81.8185 81.9097 82.0585 82.1492 82.4319 82.6281 82.6832 82.7826 83.0157 83.1855 83.2932 83.3524 83.6940 83.7093 83.8179 83.8851 84.0953 84.2244 84.3803 84.5561 84.7207 84.8045 84.8392 84.9068 85.0440 85.3675 85.4301 85.7574 85.8127 85.8478 86.0302 86.1482 86.3016 86.3319 86.6664 86.8101 86.9642 86.9907 87.1380 87.1465 87.2218 87.4479 87.6005 87.7113 87.7676 87.8862 87.9876 88.0756 88.1968 88.5404 88.5737 88.8019 88.8478 89.0294 89.1324 89.1813 89.2833 89.4438 89.5157 89.6472 89.7991 89.9348 90.0022 90.2446 90.2690 90.4040 90.6543 90.7627 90.8938 91.0730 91.3490 91.4053 91.6280 91.7682 91.8637 91.9730 92.1773 92.2862 92.4595 92.5581 92.8333 92.9625 93.0607 93.2888 93.3048 93.4826 93.5442 93.6638 93.8542 94.0150 94.2154 94.5682 94.6760 94.8116 95.0119 95.2597 95.3335 95.6128 95.7722 95.9572 96.0140 96.2526 96.3428 96.5060 96.6598 96.7472 96.9023 96.9984 97.1128 97.3066 97.4238 97.5272 97.6369 97.6735 97.9329 98.0463 98.2451 98.2836 98.6898 98.9381 99.0015 99.0832 99.1939 99.7022 99.8571 99.9567 100.2009 100.3229 100.3470 100.7823 100.8838 101.0570 101.2419 101.3907 101.4552 101.6227 101.8535 101.9593 102.0929 102.3203 102.7232 102.9450 102.9861 103.1767 103.2595 103.3351 104.0144 104.1763 104.1920 104.4202 104.6306 105.2530 105.3896 105.4875 105.6612 105.7987 105.8402 106.0014 106.1517 106.2037 106.4590 106.7642 106.8933 106.9423 107.0274 107.1441 107.2251 107.6303 107.8275 107.9194 108.0576 108.2415 108.4723 108.6288 108.7413 108.9903 109.0750 109.3165 109.3283 109.8570 109.9304 109.9750 110.2104 110.4026 110.5239 110.7187 110.7912 110.8103 111.1243 111.2559 111.3586 111.5684 111.6203 111.9201 112.0525 112.1709 112.2547 112.4862 112.6088 112.9463 113.0952 113.2508 113.5245 113.7023 113.7686 113.8916 113.9396 114.5555 114.5919 114.6615 115.1193 115.2629 115.4676 115.6885 115.8624 115.9577 116.1520 116.2469 116.8282 116.9426 117.0301 117.0816 117.1311 117.3590 117.6591 118.0330 118.1967 118.2528 118.7534 118.8174 119.0063 119.3470 119.3888 119.4953 119.7679 119.8330 120.2502 120.3850 120.6812 120.9564 121.1223 121.4322 121.5877 122.0093 122.2467 122.5339 122.6095 123.3201 123.6151 123.6325 123.8646 124.1681 124.4541 124.7557 125.4716 125.5918 125.8100 125.9912 126.2425 126.5037 126.6210 127.1310 128.0453 128.1732 128.4328 128.5213 128.8709 129.2992 129.3792 129.5574 129.9854 130.2850 130.6198 130.7747 130.8240 130.9151 131.2879 131.4248 131.5738 132.0266 132.6983 132.8963 133.2231 133.4706 133.5981 133.9284 134.1092 134.3647 134.6386 134.9973 135.2084 135.3663 135.7412 135.8337 135.9653 136.0849 136.2876 136.5841 136.8736 137.3302 137.9315 138.1093 138.1978 138.4220 138.7585 139.3743 139.5509 139.5982 139.7201 139.8870 140.2104 140.4699 140.6801 141.0220 141.3046 141.4709 141.5878 141.6403 141.7930 142.1770 142.2243 142.6127 142.6952 142.8164 142.9351 143.1038 143.4084 143.6220 143.8118 144.0730 144.1768 144.3190 144.7075 144.7873 144.8378 145.1436 145.1922 145.3066 145.4280 145.8239 145.8787 146.0133 146.1317 146.4091 146.6699 146.9754 147.1518 147.2470 147.3899 147.5829 147.7137 148.0666 148.3633 148.6647 148.8083 149.0274 149.1644 149.1828 149.2992 149.5016 150.3146 150.4628 150.5945 151.0577 151.2072 151.4917 151.6902 151.8661 152.0458 152.2985 152.4939 152.7647 153.4086 153.5186 153.5835 153.7987 154.0679 154.3224 154.6930 154.7516 154.8357 155.0485 155.2754 156.0016 156.1638 156.4162 156.6320 157.4833 157.8394 157.9830 158.3582 158.7227 159.9593 160.2970 160.7196 160.8676 161.1937 162.4101 162.8508 164.2062 164.3448 164.5757 164.9360 166.3630 166.7179 167.7867 168.2647 168.7656 169.9140 170.1059 170.8169 171.3326 171.4134 172.8996 174.7612 175.3440 175.6800 176.8465 177.2031 177.7226 178.2968 179.5024 180.5194 181.5246 183.3089 184.2120 184.7599 185.3943 185.5181 186.0552 186.5766 187.0318 187.5738 187.8078 188.0781 188.2432 188.7564 188.8201 188.9656 189.1090 189.1974 189.3013 189.4194 189.4953 189.6182 189.6822 189.8174 189.9449 190.1051 190.4985 190.5674 190.5987 190.6486 190.9811 191.4479 191.7471 192.2430 192.3238 192.5224 192.7869 192.9985 193.4899 195.1868 195.2251 195.6039 196.1271 197.0658 197.1154 197.3715 198.2117 200.6699 201.4076 201.6629 202.0251 203.2637 203.3950 203.5556 203.7348 204.0537 204.4147 204.7128 205.6047 205.8770 206.1603 206.9553 208.5845 209.7851 210.4926 214.4042 216.5491 228.2806 229.1330 229.1825 230.0154 230.4269 232.6077 233.1779 234.0935 234.6170 236.1745 239.2634 240.0634 241.5227 241.6864 243.5849 244.8407 246.4545 246.5343 246.6196 247.6480 248.3161 248.4084 248.5888 251.2949 251.7537 260.4472 264.1890 277.6116 613.2335 620.4327 626.8699 627.3265 629.2506 631.5135 632.1554 634.2541 636.2891 636.9046 640.0756 640.8983 644.2333 645.0176 645.8430 649.7102 654.2531 882.4312 887.9781 890.3818 897.9941 904.4163 1194.8398 1201.5465 1207.2165 1210.9437 1213.5614 1558.6332 1559.2504 1559.8133 1561.1233 1566.3649</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">0.837044 -0.174794 -0.172663 -0.143891 -0.208306 -0.206289 -0.306200 -0.413735 -0.442162 -0.296101 -0.250675 -0.199206 0.139317 -0.396010 -0.328703 -0.369730 -0.150865 -0.097868 0.271933 -0.098869 0.319963 -0.117664 0.538108 0.176681 -0.127783 0.170725 0.391011 0.015351 -0.048867 0.307614 -0.134791 -0.120551 0.172423 0.134878 0.138246 0.136117 0.108968 0.096347 0.098716 0.084301 0.105611 0.105950 0.112305 0.108437 0.108566 0.127112</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">15.1630 9.1748 9.1727 9.1439 9.2083 9.2063 8.3062 8.4137 8.4422 8.2961 8.2507 7.1992 6.8607 7.3960 7.3287 7.3697 6.1509 6.0979 5.7281 6.0989 5.6800 6.1177 5.4619 5.8233 6.1278 5.8293 5.6090 5.9846 6.0489 5.6924 6.1348 6.1206 0.8276 0.8651 0.8618 0.8639 0.8910 0.9037 0.9013 0.9157 0.8944 0.8941 0.8877 0.8916 0.8914 0.8729</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">0.8370 -0.1748 -0.1727 -0.1439 -0.2083 -0.2063 -0.3062 -0.4137 -0.4422 -0.2961 -0.2507 -0.1992 0.1393 -0.3960 -0.3287 -0.3697 -0.1509 -0.0979 0.2719 -0.0989 0.3200 -0.1177 0.5381 0.1767 -0.1278 0.1707 0.3910 0.0154 -0.0489 0.3076 -0.1348 -0.1206 0.1724 0.1349 0.1382 0.1361 0.1090 0.0963 0.0987 0.0843 0.1056 0.1059 0.1123 0.1084 0.1086 0.1271</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">5.8962 1.1240 1.1289 1.1602 1.0724 1.0698 2.0553 2.0924 2.0535 2.0926 2.1692 3.1168 3.4417 3.0811 2.8576 3.0843 3.8484 3.8776 3.9154 3.9379 4.1939 3.9531 4.4318 4.0646 3.9675 3.8908 4.1395 3.8187 4.0471 4.1566 3.8906 3.8660 1.0333 1.0166 1.0228 1.0002 1.0223 1.0185 1.0120 0.9840 0.9849 0.9881 1.0060 0.9992 0.9998 0.9925</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">5.8962 1.1240 1.1289 1.1602 1.0724 1.0698 2.0553 2.0924 2.0535 2.0926 2.1692 3.1168 3.4417 3.0811 2.8576 3.0843 3.8484 3.8776 3.9154 3.9379 4.1939 3.9531 4.4318 4.0646 3.9675 3.8908 4.1395 3.8187 4.0471 4.1566 3.8906 3.8660 1.0333 1.0166 1.0228 1.0002 1.0223 1.0185 1.0120 0.9840 0.9849 0.9881 1.0060 0.9992 0.9998 0.9925</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">1.9562 1.8972 0.9806 0.8992 1.1238 1.1180 1.1595 1.0625 1.0623 1.0857 0.8727 1.1527 0.9280 1.2402 0.8938 1.0936 0.9470 1.0087 1.2065 1.1466 1.3413 1.5649 1.5973 1.5776 1.3265 1.3489 1.3260 1.4627 0.9707 1.3749 1.3802 0.9582 1.4836 0.9541 1.1506 0.9682 1.4948 0.9805 0.9642 0.9760 1.0162 0.9988 0.9784 0.9798 0.9850 0.9794 0.9794 0.9816</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">-0.026697839</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2165.615595214811</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">36.28918 -33.50521 2.78397 -1.17304 2.28991 1.11687 -3.71365 2.98048 -0.73317</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.08795</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.84895</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
