<?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="-1.326868"
                        y3="0.658665"
                        z3="1.697886"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.844335"
                        y3="1.016674"
                        z3="1.575192"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.506766"
                        y3="-0.11119"
                        z3="-0.110439"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.982591"
                        y3="-0.930583"
                        z3="1.134846"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.926497"
                        y3="1.540352"
                        z3="-1.036297"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.956416"
                        y3="3.510422"
                        z3="-0.083786"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.2053"
                        y3="1.381872"
                        z3="-0.706358"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.208861"
                        y3="1.53951"
                        z3="1.911883"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.408164"
                        y3="0.613459"
                        z3="2.643977"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.477453"
                        y3="-3.30476"
                        z3="-2.76309"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.250932"
                        y3="-0.41688"
                        z3="0.865569"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.739624"
                        y3="-0.90262"
                        z3="1.600939"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.307517"
                        y3="-1.293958"
                        z3="0.15353"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.271936"
                        y3="-1.95251"
                        z3="-0.281539"/>
                  <atom elementType="N"
                        id="a15"
                        x3="1.576259"
                        y3="-0.791375"
                        z3="1.156072"/>
                  <atom elementType="N"
                        id="a16"
                        x3="4.222888"
                        y3="-1.678792"
                        z3="-1.057055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.012732"
                        y3="0.98621"
                        z3="0.049481"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.37494"
                        y3="0.857404"
                        z3="-0.279374"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.121583"
                        y3="1.427842"
                        z3="-0.934368"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.814404"
                        y3="1.293105"
                        z3="-1.520888"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.3750"
                        y3="-1.204442"
                        z3="0.830179"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.584114"
                        y3="1.854746"
                        z3="-2.173458"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.42356"
                        y3="0.215801"
                        z3="0.607563"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.516474"
                        y3="-2.007503"
                        z3="-0.708703"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.93026"
                        y3="1.811091"
                        z3="-2.453083"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.146631"
                        y3="-2.617202"
                        z3="-1.823249"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.644571"
                        y3="-1.136936"
                        z3="-0.046268"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.883157"
                        y3="2.622003"
                        z3="-0.636496"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.4928"
                        y3="-2.414495"
                        z3="-1.928788"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.279439"
                        y3="2.334701"
                        z3="-0.140411"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.540661"
                        y3="-4.273321"
                        z3="-2.317433"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.634463"
                        y3="-0.160616"
                        z3="0.66216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.486255"
                        y3="-1.582302"
                        z3="1.516206"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.857397"
                        y3="1.214276"
                        z3="-1.785139"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.874685"
                        y3="2.189118"
                        z3="-2.919085"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.297633"
                        y3="2.142187"
                        z3="-3.414564"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.937384"
                        y3="3.10473"
                        z3="-1.619524"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.388742"
                        y3="3.30284"
                        z3="0.060533"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.035115"
                        y3="-2.844122"
                        z3="-2.76167"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.299617"
                        y3="1.851858"
                        z3="0.83642"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.989882"
                        y3="-4.96583"
                        z3="-1.59988"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.239197"
                        y3="-4.833707"
                        z3="-3.199483"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.33828"
                        y3="-3.815113"
                        z3="-1.864173"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.212827"
                        y3="-1.08408"
                        z3="0.656405"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.802856"
                        y3="0.368112"
                        z3="-0.275544"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.940695"
                        y3="0.461949"
                        z3="1.497409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a8" 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 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" 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 a38" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" 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:-1.3269,.6587,1.6979;-4.8443,1.0167,1.5752;-5.5068,-.1112,-.1104;-3.9826,-.9306,1.1348;2.9265,1.5404,-1.0363;2.9564,3.5104,-.0838;.2053,1.3819,-.7064;-.2089,1.5395,1.9119;-2.4082,.6135,2.644;1.4775,-3.3048,-2.7631;4.2509,-.4169,.8656;-.7396,-.9026,1.6009;2.3075,-1.294,.1535;.2719,-1.9525,-.2815;1.5763,-.7914,1.1561;4.2229,-1.6788,-1.0571;-2.0127,.9862,.0495;-3.3749,.8574,-.2794;-1.1216,1.4278,-.9344;-3.8144,1.2931,-1.5209;.375,-1.2044,.8302;-1.5841,1.8547,-2.1735;-4.4236,.2158,.6076;1.5165,-2.0075,-.7087;-2.9303,1.8111,-2.4531;2.1466,-2.6172,-1.8232;3.6446,-1.1369,-.0463;.8832,2.622,-.6365;3.4928,-2.4145,-1.9288;2.2794,2.3347,-.1404;.5407,-4.2733,-2.3174;5.6345,-.1606,.6622;-1.4863,-1.5823,1.5162;-4.8574,1.2143,-1.7851;-.8747,2.1891,-2.9191;-3.2976,2.1422,-3.4146;.9374,3.1047,-1.6195;.3887,3.3028,.0605;4.0351,-2.8441,-2.7617;2.2996,1.8519,.8364;.9899,-4.9658,-1.5999;.2392,-4.8337,-3.1995;-.3383,-3.8151,-1.8642;6.2128,-1.0841,.6564;5.8029,.3681,-.2755;5.9407,.4619,1.4974;</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">3953.0071012359 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">5.673e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.503 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">0.238 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.748 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="-1.32686831"
                                 y3="0.6586646"
                                 z3="1.69788559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.8443346"
                                 y3="1.01667375"
                                 z3="1.57519178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.50676626"
                                 y3="-0.11119036"
                                 z3="-0.1104391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.98259074"
                                 y3="-0.93058289"
                                 z3="1.13484638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.92649671"
                                 y3="1.5403518"
                                 z3="-1.03629736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.95641582"
                                 y3="3.51042189"
                                 z3="-0.08378578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.20530025"
                                 y3="1.38187177"
                                 z3="-0.70635792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.20886133"
                                 y3="1.53951031"
                                 z3="1.91188311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.40816372"
                                 y3="0.61345919"
                                 z3="2.64397749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.47745332"
                                 y3="-3.30475961"
                                 z3="-2.76309047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.25093188"
                                 y3="-0.41688016"
                                 z3="0.86556905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.73962384"
                                 y3="-0.90261954"
                                 z3="1.60093898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.30751719"
                                 y3="-1.29395764"
                                 z3="0.15353007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.27193594"
                                 y3="-1.95250963"
                                 z3="-0.28153922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="1.57625893"
                                 y3="-0.79137511"
                                 z3="1.15607202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="4.22288801"
                                 y3="-1.67879188"
                                 z3="-1.05705464">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.01273225"
                                 y3="0.9862102"
                                 z3="0.04948122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.37494018"
                                 y3="0.85740386"
                                 z3="-0.27937404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.12158316"
                                 y3="1.42784208"
                                 z3="-0.93436805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.81440362"
                                 y3="1.29310452"
                                 z3="-1.52088828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.37500042"
                                 y3="-1.20444233"
                                 z3="0.83017877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.58411362"
                                 y3="1.85474624"
                                 z3="-2.17345843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.42356035"
                                 y3="0.2158011"
                                 z3="0.60756304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.51647405"
                                 y3="-2.00750348"
                                 z3="-0.70870342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.93025991"
                                 y3="1.81109118"
                                 z3="-2.45308316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.14663141"
                                 y3="-2.61720172"
                                 z3="-1.82324872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.64457088"
                                 y3="-1.13693633"
                                 z3="-0.046268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.88315658"
                                 y3="2.62200259"
                                 z3="-0.63649552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.49279997"
                                 y3="-2.41449492"
                                 z3="-1.92878753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.27943863"
                                 y3="2.33470144"
                                 z3="-0.14041084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.54066108"
                                 y3="-4.27332103"
                                 z3="-2.31743251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.63446305"
                                 y3="-0.16061609"
                                 z3="0.6621597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.48625463"
                                 y3="-1.58230246"
                                 z3="1.51620565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.85739651"
                                 y3="1.21427598"
                                 z3="-1.78513862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.87468509"
                                 y3="2.18911762"
                                 z3="-2.91908493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.29763308"
                                 y3="2.14218729"
                                 z3="-3.41456406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.93738404"
                                 y3="3.10473027"
                                 z3="-1.61952424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.38874217"
                                 y3="3.30283977"
                                 z3="0.06053348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.03511524"
                                 y3="-2.8441216"
                                 z3="-2.76166954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.29961657"
                                 y3="1.85185824"
                                 z3="0.83641979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.98988195"
                                 y3="-4.96583048"
                                 z3="-1.59987967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.23919673"
                                 y3="-4.83370694"
                                 z3="-3.19948293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.33827984"
                                 y3="-3.8151134"
                                 z3="-1.86417307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.21282732"
                                 y3="-1.08407977"
                                 z3="0.65640452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.80285579"
                                 y3="0.36811154"
                                 z3="-0.2755439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.94069455"
                                 y3="0.46194855"
                                 z3="1.49740947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a8" 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 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a24" 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 a38" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a31 a42" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a44" 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:-1.3269,.6587,1.6979;-4.8443,1.0167,1.5752;-5.5068,-.1112,-.1104;-3.9826,-.9306,1.1348;2.9265,1.5404,-1.0363;2.9564,3.5104,-.0838;.2053,1.3819,-.7064;-.2089,1.5395,1.9119;-2.4082,.6135,2.644;1.4775,-3.3048,-2.7631;4.2509,-.4169,.8656;-.7396,-.9026,1.6009;2.3075,-1.294,.1535;.2719,-1.9525,-.2815;1.5763,-.7914,1.1561;4.2229,-1.6788,-1.0571;-2.0127,.9862,.0495;-3.3749,.8574,-.2794;-1.1216,1.4278,-.9344;-3.8144,1.2931,-1.5209;.375,-1.2044,.8302;-1.5841,1.8547,-2.1735;-4.4236,.2158,.6076;1.5165,-2.0075,-.7087;-2.9303,1.8111,-2.4531;2.1466,-2.6172,-1.8232;3.6446,-1.1369,-.0463;.8832,2.622,-.6365;3.4928,-2.4145,-1.9288;2.2794,2.3347,-.1404;.5407,-4.2733,-2.3174;5.6345,-.1606,.6622;-1.4863,-1.5823,1.5162;-4.8574,1.2143,-1.7851;-.8747,2.1891,-2.9191;-3.2976,2.1422,-3.4146;.9374,3.1047,-1.6195;.3887,3.3028,.0605;4.0351,-2.8441,-2.7617;2.2996,1.8519,.8364;.9899,-4.9658,-1.5999;.2392,-4.8337,-3.1995;-.3383,-3.8151,-1.8642;6.2128,-1.0841,.6564;5.8029,.3681,-.2755;5.9407,.4619,1.4974;</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="-1.326868"
                        y3="0.658665"
                        z3="1.697886"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.844335"
                        y3="1.016674"
                        z3="1.575192"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.506766"
                        y3="-0.11119"
                        z3="-0.110439"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.982591"
                        y3="-0.930583"
                        z3="1.134846"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.926497"
                        y3="1.540352"
                        z3="-1.036297"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.956416"
                        y3="3.510422"
                        z3="-0.083786"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.2053"
                        y3="1.381872"
                        z3="-0.706358"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.208861"
                        y3="1.53951"
                        z3="1.911883"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.408164"
                        y3="0.613459"
                        z3="2.643977"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.477453"
                        y3="-3.30476"
                        z3="-2.76309"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.250932"
                        y3="-0.41688"
                        z3="0.865569"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.739624"
                        y3="-0.90262"
                        z3="1.600939"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.307517"
                        y3="-1.293958"
                        z3="0.15353"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.271936"
                        y3="-1.95251"
                        z3="-0.281539"/>
                  <atom elementType="N"
                        id="a15"
                        x3="1.576259"
                        y3="-0.791375"
                        z3="1.156072"/>
                  <atom elementType="N"
                        id="a16"
                        x3="4.222888"
                        y3="-1.678792"
                        z3="-1.057055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.012732"
                        y3="0.98621"
                        z3="0.049481"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.37494"
                        y3="0.857404"
                        z3="-0.279374"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.121583"
                        y3="1.427842"
                        z3="-0.934368"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.814404"
                        y3="1.293105"
                        z3="-1.520888"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.3750"
                        y3="-1.204442"
                        z3="0.830179"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.584114"
                        y3="1.854746"
                        z3="-2.173458"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.42356"
                        y3="0.215801"
                        z3="0.607563"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.516474"
                        y3="-2.007503"
                        z3="-0.708703"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.93026"
                        y3="1.811091"
                        z3="-2.453083"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.146631"
                        y3="-2.617202"
                        z3="-1.823249"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.644571"
                        y3="-1.136936"
                        z3="-0.046268"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.883157"
                        y3="2.622003"
                        z3="-0.636496"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.4928"
                        y3="-2.414495"
                        z3="-1.928788"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.279439"
                        y3="2.334701"
                        z3="-0.140411"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.540661"
                        y3="-4.273321"
                        z3="-2.317433"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.634463"
                        y3="-0.160616"
                        z3="0.66216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.486255"
                        y3="-1.582302"
                        z3="1.516206"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.857397"
                        y3="1.214276"
                        z3="-1.785139"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.874685"
                        y3="2.189118"
                        z3="-2.919085"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.297633"
                        y3="2.142187"
                        z3="-3.414564"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.937384"
                        y3="3.10473"
                        z3="-1.619524"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.388742"
                        y3="3.30284"
                        z3="0.060533"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.035115"
                        y3="-2.844122"
                        z3="-2.76167"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.299617"
                        y3="1.851858"
                        z3="0.83642"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.989882"
                        y3="-4.96583"
                        z3="-1.59988"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.239197"
                        y3="-4.833707"
                        z3="-3.199483"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.33828"
                        y3="-3.815113"
                        z3="-1.864173"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.212827"
                        y3="-1.08408"
                        z3="0.656405"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.802856"
                        y3="0.368112"
                        z3="-0.275544"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.940695"
                        y3="0.461949"
                        z3="1.497409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a8" 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 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" 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 a38" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" 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:-1.3269,.6587,1.6979;-4.8443,1.0167,1.5752;-5.5068,-.1112,-.1104;-3.9826,-.9306,1.1348;2.9265,1.5404,-1.0363;2.9564,3.5104,-.0838;.2053,1.3819,-.7064;-.2089,1.5395,1.9119;-2.4082,.6135,2.644;1.4775,-3.3048,-2.7631;4.2509,-.4169,.8656;-.7396,-.9026,1.6009;2.3075,-1.294,.1535;.2719,-1.9525,-.2815;1.5763,-.7914,1.1561;4.2229,-1.6788,-1.0571;-2.0127,.9862,.0495;-3.3749,.8574,-.2794;-1.1216,1.4278,-.9344;-3.8144,1.2931,-1.5209;.375,-1.2044,.8302;-1.5841,1.8547,-2.1735;-4.4236,.2158,.6076;1.5165,-2.0075,-.7087;-2.9303,1.8111,-2.4531;2.1466,-2.6172,-1.8232;3.6446,-1.1369,-.0463;.8832,2.622,-.6365;3.4928,-2.4145,-1.9288;2.2794,2.3347,-.1404;.5407,-4.2733,-2.3174;5.6345,-.1606,.6622;-1.4863,-1.5823,1.5162;-4.8574,1.2143,-1.7851;-.8747,2.1891,-2.9191;-3.2976,2.1422,-3.4146;.9374,3.1047,-1.6195;.3887,3.3028,.0605;4.0351,-2.8441,-2.7617;2.2996,1.8519,.8364;.9899,-4.9658,-1.5999;.2392,-4.8337,-3.1995;-.3383,-3.8151,-1.8642;6.2128,-1.0841,.6564;5.8029,.3681,-.2755;5.9407,.4619,1.4974;</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">-2165.58828109</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3953.00710124</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6118.59538233</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10846.95079481</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4728.35541248</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4323.88548445</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2158.29720336</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00337816</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">122.999973055888</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">122.999973055888</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">245.999946111776</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-174.616643555359</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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74.2212 74.6453 74.9197 75.0388 75.2838 75.6068 75.8916 76.2714 76.3326 76.4048 76.4564 76.6134 76.8382 77.0818 77.4183 77.5499 77.6876 77.8173 78.0512 78.3938 78.5984 78.6989 78.8225 78.9754 79.1262 79.2497 79.3978 79.6065 79.6769 79.7036 79.9025 80.1503 80.2466 80.5240 80.6751 80.8476 81.1412 81.2545 81.3216 81.5541 81.6022 81.7384 81.9229 81.9586 82.1292 82.1758 82.3221 82.6452 82.6646 82.7746 82.8816 82.9605 83.0357 83.2322 83.2856 83.5320 83.6742 83.7431 83.8663 84.0530 84.2585 84.4366 84.4863 84.5429 84.7797 84.8757 85.0321 85.1077 85.4671 85.4863 85.6163 85.7972 85.9215 86.0110 86.0667 86.2418 86.4051 86.4194 86.6306 86.7673 86.8395 86.9196 87.0598 87.2460 87.4176 87.5056 87.7349 88.0334 88.1189 88.1198 88.4055 88.5069 88.5565 88.6193 88.9418 88.9788 89.0502 89.3302 89.4186 89.4899 89.7888 89.9214 89.9505 90.1897 90.3394 90.3930 90.5937 90.7222 90.8560 90.9617 91.0521 91.1176 91.2740 91.4945 91.5573 91.6021 91.7357 92.0441 92.1479 92.4318 92.5675 92.6207 92.8410 92.9760 93.0696 93.1939 93.2933 93.4033 93.4976 93.7916 93.8151 94.0108 94.2049 94.3382 94.3779 94.5029 94.7101 94.9629 95.1112 95.1904 95.4370 95.4846 95.7819 95.9553 96.0417 96.3329 96.3971 96.6519 96.7474 96.8116 96.9370 97.1029 97.1856 97.4260 97.4923 97.5584 97.8487 98.0164 98.1103 98.3789 98.6824 98.7881 98.8963 99.1317 99.4725 99.4901 99.7363 99.8828 99.9876 100.2065 100.4037 100.4701 100.7504 100.9235 101.0288 101.2886 101.5444 101.6803 101.8288 102.0571 102.2022 102.3879 102.4319 102.6781 102.9018 103.0950 103.3528 103.7572 103.8961 104.0132 104.0957 104.2426 104.5380 104.5797 104.7406 104.9109 105.0381 105.1486 105.3930 105.5781 105.8351 106.1190 106.3484 106.4115 106.5099 106.5680 106.7035 106.8702 107.1628 107.2465 107.5035 107.6763 107.7546 107.9697 108.1660 108.3663 108.3916 108.6804 108.8223 108.8384 109.3006 109.5178 109.6301 109.8862 110.0236 110.1830 110.2963 110.3957 110.6751 110.8381 111.0088 111.0867 111.2635 111.3891 111.5316 111.7341 111.8352 111.9243 112.0139 112.3003 112.4395 112.6251 112.8262 112.9982 113.1463 113.3538 113.4450 113.6625 113.8525 114.0217 114.4415 114.6407 114.7657 114.9622 115.1879 115.3068 115.7153 115.8262 115.8803 116.1296 116.4038 116.5866 116.7225 116.8998 117.3645 117.6220 117.6651 117.9833 118.0792 118.1584 118.3530 118.4435 118.7126 118.8337 118.9575 119.2118 119.6275 119.7718 119.9616 120.0868 120.2157 120.3529 120.5788 120.7926 121.1548 121.2465 121.7544 122.0346 122.4727 122.8508 123.0137 123.2848 123.4766 124.1209 124.3729 124.5027 124.8522 125.3076 125.7172 125.8372 126.2873 126.4084 126.7627 126.8199 127.1913 127.4102 127.5488 127.9311 128.0791 128.5961 129.0390 129.1154 129.3877 129.8502 130.0826 130.4433 130.5001 130.8680 130.9797 131.0939 131.2081 131.8125 131.9329 132.4731 132.8664 133.1639 133.2963 133.4810 133.8722 134.2240 134.4750 134.6225 134.6940 134.9233 135.0227 135.5853 135.6759 136.0062 136.2376 136.3990 136.5503 136.6808 137.4802 137.7229 138.0309 138.3973 138.8665 139.0987 139.3546 139.5170 139.6400 139.9169 140.1143 140.1398 140.6137 140.8263 140.9252 141.1645 141.5154 141.7684 141.9102 142.0898 142.2544 142.3084 142.5794 142.6648 142.6926 142.8967 143.0034 143.1904 143.2800 143.6154 143.9849 144.0467 144.4078 144.4902 144.5403 144.5989 144.9025 145.0051 145.5391 145.5630 145.7269 145.7431 145.9007 146.2922 146.5041 146.5710 146.8716 146.9485 147.2471 147.7655 147.9853 148.1442 148.2720 148.3678 148.4520 148.6433 148.7901 148.8721 149.0724 149.4280 149.6354 149.8922 150.0574 150.4353 150.5862 150.9238 151.6770 151.9156 152.0178 152.2200 152.5986 152.8097 152.9185 153.3943 153.5375 153.7267 154.2146 154.2874 154.4052 154.4717 154.9022 155.0613 155.2910 155.4695 155.6211 155.9983 156.2353 156.5577 156.9331 157.0586 157.9463 158.1663 159.0204 159.1871 159.4398 160.0139 160.5159 160.7930 161.9665 163.7824 163.8582 164.4764 164.6664 164.7034 166.7655 167.5137 167.8008 167.9470 168.5080 169.2331 170.1315 170.8778 170.9567 171.5000 172.4270 173.7764 174.8428 175.4005 176.8632 177.0528 177.6379 177.8512 178.8446 179.7180 180.0024 182.1988 183.1165 184.9004 185.2173 185.6436 185.7622 186.4295 187.1000 187.4662 187.6911 188.1041 188.6713 188.7103 188.7997 188.9631 189.1287 189.1843 189.2819 189.3457 189.3898 189.6491 189.6873 189.7151 189.8301 189.8697 190.1863 190.6445 190.8125 191.0326 191.3615 191.8886 192.4240 192.5614 192.8498 192.9659 193.1490 193.2704 194.5352 195.0324 195.1520 195.6079 195.7791 196.2487 196.8403 197.5771 198.0698 201.1057 201.1766 201.6053 202.0090 202.9522 203.1374 203.5268 203.6540 203.9333 204.1889 204.7026 205.0698 206.0968 206.3059 207.0852 208.5065 209.5149 210.2397 214.2635 215.9229 228.1088 228.8128 229.2508 229.4297 230.4962 232.4521 232.8324 233.7381 234.9326 235.8388 239.1679 240.1345 241.2524 241.8200 243.7189 244.4954 246.1925 246.3840 246.7136 247.4344 248.2081 248.9820 250.0806 250.7562 251.4225 259.8526 263.5810 277.4355 612.3154 619.2978 626.8221 627.9761 628.2017 630.7890 632.5692 633.5356 635.6102 636.4236 639.3342 639.6719 643.1574 644.6456 645.9113 648.1805 653.6476 883.0333 887.4971 888.8642 895.8671 903.7899 1195.1140 1202.0104 1208.3229 1208.6772 1214.5520 1559.0194 1560.1495 1560.7130 1563.5753 1565.5119</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">0.860464 -0.142005 -0.173670 -0.178183 -0.206657 -0.204031 -0.306576 -0.439773 -0.431693 -0.307323 -0.256393 -0.172722 0.186767 -0.368866 -0.304773 -0.354083 -0.244415 0.016420 0.264669 -0.118816 0.200121 -0.178778 0.547251 0.246967 -0.091408 0.080694 0.384494 -0.012754 -0.031001 0.294899 -0.120686 -0.128055 0.156968 0.133309 0.140542 0.136493 0.099485 0.115782 0.118680 0.102679 0.099643 0.114316 0.113755 0.116439 0.115150 0.126675</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">15.1395 9.1420 9.1737 9.1782 9.2067 9.2040 8.3066 8.4398 8.4317 8.3073 8.2564 7.1727 6.8132 7.3689 7.3048 7.3541 6.2444 5.9836 5.7353 6.1188 5.7999 6.1788 5.4527 5.7530 6.0914 5.9193 5.6155 6.0128 6.0310 5.7051 6.1207 6.1281 0.8430 0.8667 0.8595 0.8635 0.9005 0.8842 0.8813 0.8973 0.9004 0.8857 0.8862 0.8836 0.8849 0.8733</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">0.8605 -0.1420 -0.1737 -0.1782 -0.2067 -0.2040 -0.3066 -0.4398 -0.4317 -0.3073 -0.2564 -0.1727 0.1868 -0.3689 -0.3048 -0.3541 -0.2444 0.0164 0.2647 -0.1188 0.2001 -0.1788 0.5473 0.2470 -0.0914 0.0807 0.3845 -0.0128 -0.0310 0.2949 -0.1207 -0.1281 0.1570 0.1333 0.1405 0.1365 0.0995 0.1158 0.1187 0.1027 0.0996 0.1143 0.1138 0.1164 0.1151 0.1267</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">5.8821 1.1640 1.1243 1.1207 1.0498 1.0842 1.9989 2.0586 2.0782 2.0713 2.1553 3.0585 3.3245 3.0212 2.7543 3.0630 4.0225 3.7421 3.8470 3.9824 4.2583 4.1003 4.4209 3.8403 3.9703 3.9029 4.1400 3.8585 4.0906 4.1036 3.8501 3.8563 1.0487 1.0175 1.0007 0.9995 1.0103 1.0076 1.0096 1.0005 0.9927 0.9959 0.9991 1.0004 1.0007 0.9921</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">5.8821 1.1640 1.1243 1.1207 1.0498 1.0842 1.9989 2.0586 2.0782 2.0713 2.1553 3.0585 3.3245 3.0212 2.7543 3.0630 4.0225 3.7421 3.8470 3.9824 4.2583 4.1003 4.4209 3.8403 3.9703 3.9029 4.1400 3.8585 4.0906 4.1036 3.8501 3.8563 1.0487 1.0175 1.0007 0.9995 1.0103 1.0076 1.0096 1.0005 0.9927 0.9959 0.9991 1.0004 1.0007 0.9921</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="49">1.8843 1.9224 0.9983 0.9293 1.1602 1.1216 1.1037 1.0142 1.0683 0.9343 0.9005 1.1236 0.9056 1.2259 0.8819 1.0335 0.9640 0.9350 1.1547 1.1552 1.4054 1.5027 1.5871 0.1059 1.5669 1.3353 1.3068 1.3592 1.4475 0.9678 1.4454 1.4057 0.9537 1.4919 0.9392 1.0626 0.9689 1.5912 0.9601 0.9730 0.9722 0.9996 1.0053 0.9719 0.9876 0.9735 0.9802 0.9768 0.9821</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">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 14 23 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">-0.028896975</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2165.617178064969</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">23.17343 -22.71654 0.45690 -9.12981 8.76333 -0.36648 -14.74795 12.74389 -2.00406</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.08789</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.30700</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
