<?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="50">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">S F O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="50">1 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.049615"
                        y3="-1.034653"
                        z3="-1.202945"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.326867"
                        y3="1.823055"
                        z3="-1.05099"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.829871"
                        y3="-1.982339"
                        z3="-1.786819"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.235302"
                        y3="2.67833"
                        z3="-0.14855"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.059863"
                        y3="1.181767"
                        z3="1.31978"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.51519"
                        y3="1.053797"
                        z3="-0.91083"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.72133"
                        y3="-1.582088"
                        z3="0.434727"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.515024"
                        y3="-1.269378"
                        z3="1.3270"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.426877"
                        y3="-0.31416"
                        z3="0.004867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.219191"
                        y3="-0.219595"
                        z3="-0.937806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.201512"
                        y3="-1.360461"
                        z3="-0.811259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.562081"
                        y3="-2.424547"
                        z3="0.658765"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.129598"
                        y3="-1.65199"
                        z3="-0.208546"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.388848"
                        y3="0.842843"
                        z3="-0.236057"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.688766"
                        y3="-1.619788"
                        z3="0.413617"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.592357"
                        y3="-3.006992"
                        z3="2.0613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.938812"
                        y3="1.599456"
                        z3="0.186472"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.441287"
                        y3="-0.240967"
                        z3="-0.559768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.523154"
                        y3="-0.487845"
                        z3="0.818954"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.511997"
                        y3="3.371394"
                        z3="0.886045"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.381395"
                        y3="0.542106"
                        z3="-1.220146"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.565871"
                        y3="0.068287"
                        z3="1.556731"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.260615"
                        y3="4.767051"
                        z3="0.351896"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.773482"
                        y3="2.638305"
                        z3="1.223002"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.397641"
                        y3="1.067976"
                        z3="-0.454709"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.504928"
                        y3="0.84997"
                        z3="0.916946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.60646"
                        y3="-0.306806"
                        z3="-1.955612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.094735"
                        y3="-0.264487"
                        z3="1.043135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.604974"
                        y3="-3.235302"
                        z3="-0.071073"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.480948"
                        y3="-1.75831"
                        z3="-1.237323"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.999074"
                        y3="-1.732622"
                        z3="0.444249"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.480855"
                        y3="-2.500591"
                        z3="0.01053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.259431"
                        y3="0.753514"
                        z3="0.414307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.750409"
                        y3="0.848995"
                        z3="-1.267173"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.929707"
                        y3="1.809822"
                        z3="-0.036359"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.232386"
                        y3="1.430133"
                        z3="-1.799826"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.918714"
                        y3="-0.886822"
                        z3="1.143717"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.499524"
                        y3="-3.595621"
                        z3="2.191146"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.568311"
                        y3="-2.226096"
                        z3="2.820583"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.267222"
                        y3="-3.652687"
                        z3="2.229421"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.142932"
                        y3="3.430336"
                        z3="1.776738"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.332092"
                        y3="0.735217"
                        z3="-2.283329"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.626495"
                        y3="-0.116098"
                        z3="2.620533"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.363308"
                        y3="4.744849"
                        z3="-0.542448"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.192763"
                        y3="5.276258"
                        z3="0.107962"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.256902"
                        y3="5.361425"
                        z3="1.104359"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.411152"
                        y3="2.531334"
                        z3="0.343705"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.580448"
                        y3="1.649142"
                        z3="1.634861"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.332442"
                        y3="3.200045"
                        z3="1.972048"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.326001"
                        y3="1.293688"
                        z3="1.463147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C18H24FN3O3S">
                  <atomArray count="18 24 1 3 3 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.27430319999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15,20,22H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,23,24,16,26,22,21,9,20,12,25,19,18,10,11,15,17,2,7,8,6,3,5,4,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:50nSFO1OO1NNN2CCC3CCCC3CC3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s3s7s10;s7;s9;s9;s1s8s12;s12;s4s5s6;s1;s8s18;s4;s18;s19;s20;s20;s2s21;s22s25;s10;s9;s12;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:1.0496,-1.0347,-1.2029;5.3269,1.8231,-1.051;-1.8299,-1.9823,-1.7868;-1.2353,2.6783,-.1485;-2.0599,1.1818,1.3198;-2.5152,1.0538,-.9108;-1.7213,-1.5821,.4347;1.515,-1.2694,1.327;-4.4269,-.3142,.0049;-3.2192,-.2196,-.9378;-2.2015,-1.3605,-.8113;-.5621,-2.4245,.6588;-5.1296,-1.652,-.2085;-5.3888,.8428,-.2361;.6888,-1.6198,.4136;-.5924,-3.007,2.0613;-1.9388,1.5995,.1865;2.4413,-.241,-.5598;2.5232,-.4878,.819;-.512,3.3714,.886;3.3814,.5421,-1.2201;3.5659,.0683,1.5567;-.2606,4.7671,.3519;.7735,2.6383,1.223;4.3976,1.068,-.4547;4.5049,.85,.9169;-3.6065,-.3068,-1.9556;-4.0947,-.2645,1.0431;-.605,-3.2353,-.0711;-5.4809,-1.7583,-1.2373;-5.9991,-1.7326,.4442;-4.4809,-2.5006,.0105;-6.2594,.7535,.4143;-5.7504,.849,-1.2672;-4.9297,1.8098,-.0364;-2.2324,1.4301,-1.7998;-1.9187,-.8868,1.1437;-1.4995,-3.5956,2.1911;-.5683,-2.2261,2.8206;.2672,-3.6527,2.2294;-1.1429,3.4303,1.7767;3.3321,.7352,-2.2833;3.6265,-.1161,2.6205;.3633,4.7448,-.5424;-1.1928,5.2763,.108;.2569,5.3614,1.1044;1.4112,2.5313,.3437;.5804,1.6491,1.6349;1.3324,3.2,1.972;5.326,1.2937,1.4631;</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">1540</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">202</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1153</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2717.6389324788 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">8.001e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.457 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">0.222 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.686 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="1.04961506"
                                 y3="-1.03465324"
                                 z3="-1.20294457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="5.32686706"
                                 y3="1.82305486"
                                 z3="-1.0509904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.82987081"
                                 y3="-1.98233851"
                                 z3="-1.78681879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.23530229"
                                 y3="2.67833022"
                                 z3="-0.14854971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.0598631"
                                 y3="1.18176711"
                                 z3="1.31978006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.51519042"
                                 y3="1.05379696"
                                 z3="-0.91082993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.72132987"
                                 y3="-1.5820876"
                                 z3="0.43472694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.51502388"
                                 y3="-1.2693775"
                                 z3="1.3270">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.42687718"
                                 y3="-0.31415979"
                                 z3="0.00486672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.21919071"
                                 y3="-0.21959538"
                                 z3="-0.9378062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.20151222"
                                 y3="-1.36046143"
                                 z3="-0.81125889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.56208063"
                                 y3="-2.42454694"
                                 z3="0.6587652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.12959823"
                                 y3="-1.65198997"
                                 z3="-0.20854573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.38884807"
                                 y3="0.84284283"
                                 z3="-0.23605683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.68876635"
                                 y3="-1.61978817"
                                 z3="0.41361735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.59235686"
                                 y3="-3.00699236"
                                 z3="2.06130002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.93881228"
                                 y3="1.59945637"
                                 z3="0.1864721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.44128664"
                                 y3="-0.24096702"
                                 z3="-0.55976832">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.52315351"
                                 y3="-0.4878451"
                                 z3="0.81895378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.51199692"
                                 y3="3.37139372"
                                 z3="0.88604487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.38139495"
                                 y3="0.5421065"
                                 z3="-1.22014597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.56587058"
                                 y3="0.06828654"
                                 z3="1.55673131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.26061495"
                                 y3="4.76705116"
                                 z3="0.35189632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.77348171"
                                 y3="2.63830456"
                                 z3="1.22300226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.39764128"
                                 y3="1.06797598"
                                 z3="-0.45470863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.50492832"
                                 y3="0.84997002"
                                 z3="0.91694587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.60646011"
                                 y3="-0.30680635"
                                 z3="-1.95561247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.0947347"
                                 y3="-0.26448703"
                                 z3="1.04313545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.60497406"
                                 y3="-3.23530155"
                                 z3="-0.0710728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.48094829"
                                 y3="-1.75830952"
                                 z3="-1.23732266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.99907409"
                                 y3="-1.73262213"
                                 z3="0.44424912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.48085455"
                                 y3="-2.50059148"
                                 z3="0.01052952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.25943117"
                                 y3="0.75351381"
                                 z3="0.41430691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.75040925"
                                 y3="0.84899494"
                                 z3="-1.2671725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.92970749"
                                 y3="1.80982196"
                                 z3="-0.03635928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.23238561"
                                 y3="1.43013341"
                                 z3="-1.799826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.91871438"
                                 y3="-0.8868222"
                                 z3="1.14371674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.49952399"
                                 y3="-3.59562096"
                                 z3="2.19114571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.56831063"
                                 y3="-2.22609606"
                                 z3="2.82058254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.26722216"
                                 y3="-3.65268693"
                                 z3="2.22942119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.14293222"
                                 y3="3.43033582"
                                 z3="1.77673754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.33209168"
                                 y3="0.73521711"
                                 z3="-2.28332881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.62649527"
                                 y3="-0.1160982"
                                 z3="2.62053293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.36330784"
                                 y3="4.74484945"
                                 z3="-0.54244795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.19276307"
                                 y3="5.27625763"
                                 z3="0.10796225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.25690249"
                                 y3="5.36142469"
                                 z3="1.1043591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.41115175"
                                 y3="2.53133381"
                                 z3="0.3437052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.58044836"
                                 y3="1.64914223"
                                 z3="1.63486131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.33244152"
                                 y3="3.20004522"
                                 z3="1.97204794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.32600132"
                                 y3="1.29368806"
                                 z3="1.46314717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C18H24FN3O3S">
                           <atomArray count="18 24 1 3 3 1" elementType="C H F N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.27430319999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15,20,22H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,23,24,16,26,22,21,9,20,12,25,19,18,10,11,15,17,2,7,8,6,3,5,4,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:50nSFO1OO1NNN2CCC3CCCC3CC3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s3s7s10;s7;s9;s9;s1s8s12;s12;s4s5s6;s1;s8s18;s4;s18;s19;s20;s20;s2s21;s22s25;s10;s9;s12;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:1.0496,-1.0347,-1.2029;5.3269,1.8231,-1.051;-1.8299,-1.9823,-1.7868;-1.2353,2.6783,-.1485;-2.0599,1.1818,1.3198;-2.5152,1.0538,-.9108;-1.7213,-1.5821,.4347;1.515,-1.2694,1.327;-4.4269,-.3142,.0049;-3.2192,-.2196,-.9378;-2.2015,-1.3605,-.8113;-.5621,-2.4245,.6588;-5.1296,-1.652,-.2085;-5.3888,.8428,-.2361;.6888,-1.6198,.4136;-.5924,-3.007,2.0613;-1.9388,1.5995,.1865;2.4413,-.241,-.5598;2.5232,-.4878,.819;-.512,3.3714,.886;3.3814,.5421,-1.2201;3.5659,.0683,1.5567;-.2606,4.7671,.3519;.7735,2.6383,1.223;4.3976,1.068,-.4547;4.5049,.85,.9169;-3.6065,-.3068,-1.9556;-4.0947,-.2645,1.0431;-.605,-3.2353,-.0711;-5.4809,-1.7583,-1.2373;-5.9991,-1.7326,.4442;-4.4809,-2.5006,.0105;-6.2594,.7535,.4143;-5.7504,.849,-1.2672;-4.9297,1.8098,-.0364;-2.2324,1.4301,-1.7998;-1.9187,-.8868,1.1437;-1.4995,-3.5956,2.1911;-.5683,-2.2261,2.8206;.2672,-3.6527,2.2294;-1.1429,3.4303,1.7767;3.3321,.7352,-2.2833;3.6265,-.1161,2.6205;.3633,4.7448,-.5424;-1.1928,5.2763,.108;.2569,5.3614,1.1044;1.4112,2.5313,.3437;.5804,1.6491,1.6349;1.3324,3.2,1.972;5.326,1.2937,1.4631;</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="1.049615"
                        y3="-1.034653"
                        z3="-1.202945"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.326867"
                        y3="1.823055"
                        z3="-1.05099"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.829871"
                        y3="-1.982339"
                        z3="-1.786819"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.235302"
                        y3="2.67833"
                        z3="-0.14855"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.059863"
                        y3="1.181767"
                        z3="1.31978"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.51519"
                        y3="1.053797"
                        z3="-0.91083"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.72133"
                        y3="-1.582088"
                        z3="0.434727"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.515024"
                        y3="-1.269378"
                        z3="1.3270"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.426877"
                        y3="-0.31416"
                        z3="0.004867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.219191"
                        y3="-0.219595"
                        z3="-0.937806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.201512"
                        y3="-1.360461"
                        z3="-0.811259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.562081"
                        y3="-2.424547"
                        z3="0.658765"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.129598"
                        y3="-1.65199"
                        z3="-0.208546"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.388848"
                        y3="0.842843"
                        z3="-0.236057"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.688766"
                        y3="-1.619788"
                        z3="0.413617"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.592357"
                        y3="-3.006992"
                        z3="2.0613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.938812"
                        y3="1.599456"
                        z3="0.186472"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.441287"
                        y3="-0.240967"
                        z3="-0.559768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.523154"
                        y3="-0.487845"
                        z3="0.818954"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.511997"
                        y3="3.371394"
                        z3="0.886045"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.381395"
                        y3="0.542106"
                        z3="-1.220146"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.565871"
                        y3="0.068287"
                        z3="1.556731"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.260615"
                        y3="4.767051"
                        z3="0.351896"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.773482"
                        y3="2.638305"
                        z3="1.223002"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.397641"
                        y3="1.067976"
                        z3="-0.454709"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.504928"
                        y3="0.84997"
                        z3="0.916946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.60646"
                        y3="-0.306806"
                        z3="-1.955612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.094735"
                        y3="-0.264487"
                        z3="1.043135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.604974"
                        y3="-3.235302"
                        z3="-0.071073"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.480948"
                        y3="-1.75831"
                        z3="-1.237323"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.999074"
                        y3="-1.732622"
                        z3="0.444249"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.480855"
                        y3="-2.500591"
                        z3="0.01053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.259431"
                        y3="0.753514"
                        z3="0.414307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.750409"
                        y3="0.848995"
                        z3="-1.267173"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.929707"
                        y3="1.809822"
                        z3="-0.036359"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.232386"
                        y3="1.430133"
                        z3="-1.799826"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.918714"
                        y3="-0.886822"
                        z3="1.143717"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.499524"
                        y3="-3.595621"
                        z3="2.191146"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.568311"
                        y3="-2.226096"
                        z3="2.820583"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.267222"
                        y3="-3.652687"
                        z3="2.229421"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.142932"
                        y3="3.430336"
                        z3="1.776738"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.332092"
                        y3="0.735217"
                        z3="-2.283329"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.626495"
                        y3="-0.116098"
                        z3="2.620533"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.363308"
                        y3="4.744849"
                        z3="-0.542448"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.192763"
                        y3="5.276258"
                        z3="0.107962"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.256902"
                        y3="5.361425"
                        z3="1.104359"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.411152"
                        y3="2.531334"
                        z3="0.343705"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.580448"
                        y3="1.649142"
                        z3="1.634861"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.332442"
                        y3="3.200045"
                        z3="1.972048"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.326001"
                        y3="1.293688"
                        z3="1.463147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C18H24FN3O3S">
                  <atomArray count="18 24 1 3 3 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.27430319999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15,20,22H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,23,24,16,26,22,21,9,20,12,25,19,18,10,11,15,17,2,7,8,6,3,5,4,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:50nSFO1OO1NNN2CCC3CCCC3CC3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s3s7s10;s7;s9;s9;s1s8s12;s12;s4s5s6;s1;s8s18;s4;s18;s19;s20;s20;s2s21;s22s25;s10;s9;s12;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:1.0496,-1.0347,-1.2029;5.3269,1.8231,-1.051;-1.8299,-1.9823,-1.7868;-1.2353,2.6783,-.1485;-2.0599,1.1818,1.3198;-2.5152,1.0538,-.9108;-1.7213,-1.5821,.4347;1.515,-1.2694,1.327;-4.4269,-.3142,.0049;-3.2192,-.2196,-.9378;-2.2015,-1.3605,-.8113;-.5621,-2.4245,.6588;-5.1296,-1.652,-.2085;-5.3888,.8428,-.2361;.6888,-1.6198,.4136;-.5924,-3.007,2.0613;-1.9388,1.5995,.1865;2.4413,-.241,-.5598;2.5232,-.4878,.819;-.512,3.3714,.886;3.3814,.5421,-1.2201;3.5659,.0683,1.5567;-.2606,4.7671,.3519;.7735,2.6383,1.223;4.3976,1.068,-.4547;4.5049,.85,.9169;-3.6065,-.3068,-1.9556;-4.0947,-.2645,1.0431;-.605,-3.2353,-.0711;-5.4809,-1.7583,-1.2373;-5.9991,-1.7326,.4442;-4.4809,-2.5006,.0105;-6.2594,.7535,.4143;-5.7504,.849,-1.2672;-4.9297,1.8098,-.0364;-2.2324,1.4301,-1.7998;-1.9187,-.8868,1.1437;-1.4995,-3.5956,2.1911;-.5683,-2.2261,2.8206;.2672,-3.6527,2.2294;-1.1429,3.4303,1.7767;3.3321,.7352,-2.2833;3.6265,-.1161,2.6205;.3633,4.7448,-.5424;-1.1928,5.2763,.108;.2569,5.3614,1.1044;1.4112,2.5313,.3437;.5804,1.6491,1.6349;1.3324,3.2,1.972;5.326,1.2937,1.4631;</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">-1588.54774593</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2717.63893248</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4306.18667841</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7578.93421550</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3272.74753710</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3171.41448887</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1582.86674294</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00358906</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.999972004409</scalar>
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               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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79.3530 79.5337 79.6316 79.8657 80.0003 80.1056 80.1789 80.4868 80.5880 80.7087 80.8512 80.9028 81.1427 81.2546 81.4306 81.4728 81.6234 81.7258 81.8721 82.0576 82.2784 82.4542 82.4825 82.5274 82.6909 82.8092 83.0089 83.1514 83.3878 83.4644 83.7721 83.8671 84.0089 84.2231 84.3437 84.4885 84.5646 84.6318 84.8329 84.9966 85.0549 85.1678 85.4324 85.4773 85.5456 85.5976 85.8927 85.9975 86.1563 86.1921 86.2850 86.3782 86.5284 86.7868 86.9016 87.1813 87.2354 87.2928 87.5354 87.6434 87.7699 88.0189 88.0304 88.2015 88.3420 88.4451 88.4815 88.6364 88.7543 88.8121 89.0254 89.2014 89.2749 89.4601 89.5277 89.6619 89.8731 90.0223 90.1417 90.3134 90.4365 90.5942 90.6748 90.8751 91.0228 91.1220 91.3695 91.4319 91.4934 91.6517 91.7324 92.0629 92.1768 92.2224 92.3327 92.3821 92.4899 92.6576 92.8006 92.9890 93.0570 93.2350 93.3933 93.5245 93.6400 93.8581 93.8883 94.0729 94.2668 94.3498 94.4291 94.5893 94.7024 94.8241 94.9729 95.0645 95.2135 95.3021 95.3326 95.5059 95.8427 95.9808 96.1213 96.3325 96.5075 96.7213 96.8273 97.0376 97.1856 97.2273 97.2932 97.3314 97.5251 97.6721 97.8808 97.9392 98.0526 98.3100 98.5306 98.5454 98.6824 98.7819 98.8867 99.0816 99.3356 99.4392 99.5519 99.7495 99.8358 99.9729 100.1008 100.1883 100.4617 100.4680 100.5335 100.7877 100.9158 101.0858 101.2983 101.3146 101.4362 101.7109 101.8860 102.0137 102.1197 102.6090 102.6874 102.9815 103.0540 103.3243 103.4324 103.6988 103.7460 103.9184 104.0897 104.3498 104.4328 104.5105 104.8621 105.0862 105.2550 105.4686 105.5611 105.6624 105.8130 106.0568 106.2025 106.2436 106.5820 106.6584 106.8172 106.9328 107.2187 107.3566 107.3789 107.4479 107.6361 107.7158 108.2537 108.3658 108.5882 108.7508 108.7978 109.0156 109.1137 109.1379 109.4131 109.6546 109.7185 109.8340 109.8605 110.3747 110.4143 110.7275 110.7819 110.9273 111.0553 111.1181 111.2066 111.5347 111.8002 111.8982 112.0526 112.1838 112.2294 112.4273 112.5865 112.9225 113.0193 113.2104 113.2525 113.3224 113.4480 113.5555 113.6728 113.7844 114.0379 114.2145 114.3033 114.4355 114.4762 114.5929 114.9330 114.9808 115.1212 115.2716 115.3557 115.4058 115.4367 115.5367 115.8378 115.9962 116.3445 116.4862 116.5575 116.6820 116.8813 117.0006 117.1310 117.4107 117.5653 117.6112 117.6868 117.8946 117.9697 118.2750 118.4441 118.6515 118.8118 118.9836 119.2965 119.4058 119.5136 119.6795 119.9406 120.0199 120.3786 120.4817 120.7557 120.9346 121.0589 121.2353 121.4431 121.5811 121.8089 121.9016 122.2189 122.3045 122.3889 122.6796 122.7281 123.0458 123.3834 123.5190 123.6300 123.7436 124.0958 124.2589 124.7977 125.1815 125.2614 125.6818 125.9998 126.2537 126.5127 126.6503 126.7692 126.9263 127.2226 127.5265 127.7809 127.9252 128.4920 128.8956 128.9406 129.0464 129.2876 129.5419 129.9735 130.0678 130.1453 130.3933 130.4809 130.4922 130.7330 130.8682 131.0784 131.2863 131.5771 131.6632 131.9031 132.0072 132.0807 132.5159 132.5881 133.0401 133.2031 133.3041 133.5972 133.7222 133.9408 134.1003 134.2314 134.4985 135.1265 135.4189 135.4270 135.6192 135.9003 135.9757 136.0625 136.3942 136.6658 136.8122 137.1477 137.4286 137.6455 137.8563 138.2012 139.0072 139.1824 139.5365 139.6212 139.6412 140.2808 140.4003 140.6893 141.1212 141.6592 141.7181 141.9481 142.3246 142.4776 142.4948 142.8574 142.9467 143.3116 143.6246 144.0865 144.3233 144.5418 144.6765 144.8113 145.0429 145.3447 145.4601 145.6893 145.9759 146.1524 146.2926 146.3070 146.7227 147.0012 147.1722 147.2837 147.4815 147.7603 147.8561 147.8844 148.0328 148.2400 148.3298 148.4078 148.5382 148.9088 148.9886 149.3843 149.4984 149.6130 149.7735 150.0976 150.3448 150.5144 150.7517 150.9777 151.2328 151.4702 151.6149 151.9939 152.1516 152.2605 152.6450 152.8493 153.0994 153.4695 153.6035 153.8788 153.9783 154.1645 154.3258 154.5484 154.8167 154.8892 155.2937 155.4142 155.6348 155.9003 156.0645 156.2627 156.6303 157.1662 157.3544 157.5256 157.5924 158.0292 158.0598 158.2415 158.3743 158.7072 158.9513 158.9766 159.3450 159.8770 160.2873 160.3657 160.6627 160.9796 161.3919 161.8572 162.6358 162.7524 164.4241 164.5973 165.2159 166.5695 167.1504 168.0061 168.4946 168.9488 170.4904 171.9928 172.7840 173.4503 176.1274 177.2042 177.2742 178.1644 178.9397 179.1358 180.1239 180.7623 182.1795 183.4176 185.5547 186.5678 187.1087 187.4628 188.9634 189.2830 189.5106 189.8991 189.9916 190.3065 191.5753 192.8460 193.7609 194.9914 195.0970 196.0468 196.7005 197.1611 199.5991 200.1055 200.6338 204.8822 206.3166 207.1836 207.7322 211.9920 229.8136 235.4916 241.1237 246.8613 247.8741 248.3314 261.3679 263.1669 564.2374 618.0481 626.8913 630.3663 631.5868 633.3476 634.0172 634.4133 634.5220 636.6560 637.7681 644.4807 645.9582 646.1689 647.3761 648.0771 648.6160 649.2739 653.2638 891.1600 902.1589 904.5362 1200.9231 1201.3789 1213.6237 1563.2086</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="50">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">S F O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="50">0.062197 -0.201174 -0.389569 -0.311852 -0.464263 -0.208828 -0.206766 -0.248416 0.033243 0.045165 0.194241 0.098250 -0.271340 -0.276098 0.077139 -0.265199 0.461818 0.001479 0.095290 0.162152 -0.194418 -0.219595 -0.232452 -0.269830 0.278518 -0.130373 0.110266 0.054057 0.108244 0.085430 0.086285 0.094069 0.088484 0.077217 0.095452 0.144620 0.185609 0.097891 0.090577 0.097202 0.066797 0.118982 0.125993 0.084545 0.092222 0.079508 0.074121 0.110129 0.089062 0.123920</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">S F O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="50">15.9378 9.2012 8.3896 8.3119 8.4643 7.2088 7.2068 7.2484 5.9668 5.9548 5.8058 5.9017 6.2713 6.2761 5.9229 6.2652 5.5382 5.9985 5.9047 5.8378 6.1944 6.2196 6.2325 6.2698 5.7215 6.1304 0.8897 0.9459 0.8918 0.9146 0.9137 0.9059 0.9115 0.9228 0.9045 0.8554 0.8144 0.9021 0.9094 0.9028 0.9332 0.8810 0.8740 0.9155 0.9078 0.9205 0.9259 0.8899 0.9109 0.8761</array>
                     <array dataType="xsd:double" dictRef="o:za" size="50">16.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="50">0.0622 -0.2012 -0.3896 -0.3119 -0.4643 -0.2088 -0.2068 -0.2484 0.0332 0.0452 0.1942 0.0983 -0.2713 -0.2761 0.0771 -0.2652 0.4618 0.0015 0.0953 0.1622 -0.1944 -0.2196 -0.2325 -0.2698 0.2785 -0.1304 0.1103 0.0541 0.1082 0.0854 0.0863 0.0941 0.0885 0.0772 0.0955 0.1446 0.1856 0.0979 0.0906 0.0972 0.0668 0.1190 0.1260 0.0845 0.0922 0.0795 0.0741 0.1101 0.0891 0.1239</array>
                     <array dataType="xsd:double" dictRef="o:va" size="50">2.7001 1.0845 2.1144 2.1094 2.0177 3.1452 3.0989 3.0655 3.8195 3.8269 4.2495 3.8498 3.9292 3.9471 3.9361 3.9668 4.3389 3.7696 3.8992 3.8698 3.8679 4.0092 3.9335 3.8916 3.9937 3.8762 1.0198 1.0354 1.0211 1.0068 1.0046 1.0156 1.0070 1.0062 1.0105 1.0397 1.0381 1.0067 1.0127 1.0115 1.0217 1.0140 1.0195 1.0081 1.0108 1.0086 1.0102 1.0160 1.0115 1.0062</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="50">2.7001 1.0845 2.1144 2.1094 2.0177 3.1452 3.0989 3.0655 3.8195 3.8269 4.2495 3.8498 3.9292 3.9471 3.9361 3.9668 4.3389 3.7696 3.8992 3.8698 3.8679 4.0092 3.9335 3.8916 3.9937 3.8762 1.0198 1.0354 1.0211 1.0068 1.0046 1.0156 1.0070 1.0062 1.0105 1.0397 1.0381 1.0067 1.0127 1.0115 1.0217 1.0140 1.0195 1.0081 1.0108 1.0086 1.0102 1.0160 1.0115 1.0062</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="50">-0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -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="51">1.2536 1.2075 1.0206 1.9793 1.1883 0.8685 1.8024 0.8650 1.2311 0.9824 1.2290 0.8601 0.9409 1.6965 1.2164 0.9549 0.9454 0.9447 0.9861 0.9440 0.9957 0.9361 0.9597 1.0265 0.9847 0.9963 0.9865 0.9978 0.9860 0.9924 1.0046 0.9687 0.9951 1.2797 1.2227 1.3439 0.9627 0.9592 1.0125 1.5013 0.9749 1.4659 0.9673 0.9854 0.9937 0.9884 0.9785 0.9808 0.9871 1.3624 0.9852</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 14 0 17 1 24 2 10 3 16 3 19 4 16 5 9 5 16 5 35 6 10 6 11 6 36 7 14 7 18 8 9 8 12 8 13 8 27 9 10 9 26 11 14 11 15 11 28 12 29 12 30 12 31 13 32 13 33 13 34 15 37 15 38 15 39 17 18 17 20 18 21 19 22 19 23 19 40 20 24 20 41 21 25 21 42 22 43 22 44 22 45 23 46 23 47 23 48 24 25 25 49</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.029675974</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1588.577421901929</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-33.86871 33.38335 -0.48536 6.25830 -5.49149 0.76681 11.72335 -11.34852 0.37482</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.98187</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.49571</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
