<?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">5.0.4</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.553149"
                        y3="1.067144"
                        z3="-2.234517"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.856082"
                        y3="-2.655801"
                        z3="1.244151"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.660441"
                        y3="-1.621311"
                        z3="2.946103"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.110336"
                        y3="-0.709686"
                        z3="1.772044"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.141139"
                        y3="0.861054"
                        z3="-1.561752"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.239944"
                        y3="-0.86111"
                        z3="-1.873307"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.182737"
                        y3="2.272741"
                        z3="0.742315"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.04648"
                        y3="-1.055712"
                        z3="-1.442344"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.240097"
                        y3="1.101166"
                        z3="-0.590764"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.194234"
                        y3="-2.849652"
                        z3="-0.850873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.321782"
                        y3="-2.372472"
                        z3="0.012243"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.465128"
                        y3="-3.638618"
                        z3="-0.773244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.882718"
                        y3="-2.109532"
                        z3="-2.11507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.496994"
                        y3="-0.039745"
                        z3="-0.816776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.899489"
                        y3="-0.147867"
                        z3="-0.344753"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.267588"
                        y3="-0.81956"
                        z3="0.821707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.889689"
                        y3="0.409601"
                        z3="-1.125968"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.085291"
                        y3="2.1388"
                        z3="0.240153"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.028657"
                        y3="3.142054"
                        z3="0.452699"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60659"
                        y3="-0.92353"
                        z3="1.169828"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.224684"
                        y3="-1.449845"
                        z3="1.696531"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.410838"
                        y3="2.550056"
                        z3="0.464671"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.223169"
                        y3="0.306252"
                        z3="-0.774996"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.589608"
                        y3="-0.36063"
                        z3="0.37149"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.324291"
                        y3="2.839763"
                        z3="-0.543448"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.783504"
                        y3="1.6677"
                        z3="1.47923"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.588853"
                        y3="2.262687"
                        z3="-0.539713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.042978"
                        y3="1.089218"
                        z3="1.483246"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.9499"
                        y3="1.385253"
                        z3="0.47149"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.339404"
                        y3="-3.272505"
                        z3="-0.335245"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.880291"
                        y3="-1.504343"
                        z3="-0.317701"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.205008"
                        y3="-2.443855"
                        z3="1.085856"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.121035"
                        y3="-3.629999"
                        z3="-1.635287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.441802"
                        y3="-4.580915"
                        z3="-0.241928"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.801157"
                        y3="-1.84577"
                        z3="-2.64214"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.268897"
                        y3="-2.714081"
                        z3="-2.78905"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.192429"
                        y3="1.071615"
                        z3="-0.933706"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.943148"
                        y3="3.888679"
                        z3="-0.342633"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.815956"
                        y3="3.657729"
                        z3="1.389822"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.910999"
                        y3="-1.4417"
                        z3="2.067602"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.633912"
                        y3="-0.439094"
                        z3="0.641768"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.044415"
                        y3="3.520041"
                        z3="-1.338768"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.080382"
                        y3="1.431508"
                        z3="2.269752"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.289229"
                        y3="2.498577"
                        z3="-1.330218"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.318768"
                        y3="0.404612"
                        z3="2.274845"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.932945"
                        y3="0.932763"
                        z3="0.474159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:2.5531,1.0671,-2.2345;.8561,-2.6558,1.2442;1.6604,-1.6213,2.9461;.1103,-.7097,1.772;5.1411,.8611,-1.5618;-1.2399,-.8611,-1.8733;1.1827,2.2727,.7423;.0465,-1.0557,-1.4423;-.2401,1.1012,-.5908;-2.1942,-2.8497,-.8509;-3.3218,-2.3725,.0122;-3.4651,-3.6386,-.7732;-1.8827,-2.1095,-2.1151;.497,-.0397,-.8168;1.8995,-.1479,-.3448;2.2676,-.8196,.8217;2.8897,.4096,-1.126;.0853,2.1388,.2402;-1.0287,3.1421,.4527;3.6066,-.9235,1.1698;1.2247,-1.4498,1.6965;-2.4108,2.5501,.4647;4.2232,.3063,-.775;4.5896,-.3606,.3715;-3.3243,2.8398,-.5434;-2.7835,1.6677,1.4792;-4.5889,2.2627,-.5397;-4.043,1.0892,1.4832;-4.9499,1.3853,.4715;-1.3394,-3.2725,-.3352;-3.8803,-1.5043,-.3177;-3.205,-2.4439,1.0859;-4.121,-3.63,-1.6353;-3.4418,-4.5809,-.2419;-2.8012,-1.8458,-2.6421;-1.2689,-2.7141,-2.7891;-1.1924,1.0716,-.9337;-.9431,3.8887,-.3426;-.816,3.6577,1.3898;3.911,-1.4417,2.0676;5.6339,-.4391,.6418;-3.0444,3.52,-1.3388;-2.0804,1.4315,2.2698;-5.2892,2.4986,-1.3302;-4.3188,.4046,2.2748;-5.9329,.9328,.4742;</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">1608</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">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1137</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2987.1531908217 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">6.839e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.251 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">0.219 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.475 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.55314877"
                                 y3="1.06714421"
                                 z3="-2.23451702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.85608171"
                                 y3="-2.65580079"
                                 z3="1.24415068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.66044099"
                                 y3="-1.62131065"
                                 z3="2.94610254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.11033588"
                                 y3="-0.70968562"
                                 z3="1.77204434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.14113864"
                                 y3="0.86105401"
                                 z3="-1.56175179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.23994433"
                                 y3="-0.86110982"
                                 z3="-1.87330716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.18273695"
                                 y3="2.27274086"
                                 z3="0.74231465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.04647954"
                                 y3="-1.05571241"
                                 z3="-1.44234424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.24009704"
                                 y3="1.10116645"
                                 z3="-0.59076411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1942335"
                                 y3="-2.84965216"
                                 z3="-0.85087319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.32178192"
                                 y3="-2.37247174"
                                 z3="0.01224321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.46512836"
                                 y3="-3.63861836"
                                 z3="-0.77324363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.88271803"
                                 y3="-2.10953223"
                                 z3="-2.11507014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.49699405"
                                 y3="-0.03974533"
                                 z3="-0.81677588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.8994894"
                                 y3="-0.14786681"
                                 z3="-0.34475318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.26758796"
                                 y3="-0.81955953"
                                 z3="0.82170715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.88968915"
                                 y3="0.40960086"
                                 z3="-1.12596753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.08529064"
                                 y3="2.13880003"
                                 z3="0.24015347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.02865718"
                                 y3="3.14205422"
                                 z3="0.45269862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.60658988"
                                 y3="-0.92353019"
                                 z3="1.16982815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.2246841"
                                 y3="-1.44984476"
                                 z3="1.69653135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.41083844"
                                 y3="2.55005594"
                                 z3="0.46467112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.22316885"
                                 y3="0.30625227"
                                 z3="-0.77499588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.58960824"
                                 y3="-0.36063032"
                                 z3="0.37148976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.32429136"
                                 y3="2.83976309"
                                 z3="-0.54344849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.78350421"
                                 y3="1.6677003"
                                 z3="1.47922994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.58885346"
                                 y3="2.2626874"
                                 z3="-0.53971325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.04297807"
                                 y3="1.08921798"
                                 z3="1.48324639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.94989985"
                                 y3="1.38525329"
                                 z3="0.47149048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.33940414"
                                 y3="-3.27250549"
                                 z3="-0.3352446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.88029057"
                                 y3="-1.50434349"
                                 z3="-0.31770062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.20500791"
                                 y3="-2.44385527"
                                 z3="1.08585636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.12103539"
                                 y3="-3.62999914"
                                 z3="-1.63528721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.44180192"
                                 y3="-4.58091487"
                                 z3="-0.24192831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.80115736"
                                 y3="-1.84577001"
                                 z3="-2.64214043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.26889721"
                                 y3="-2.71408087"
                                 z3="-2.78905038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.19242865"
                                 y3="1.07161547"
                                 z3="-0.9337065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.94314821"
                                 y3="3.88867911"
                                 z3="-0.34263281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.81595565"
                                 y3="3.65772924"
                                 z3="1.38982216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.91099926"
                                 y3="-1.44170019"
                                 z3="2.06760239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.63391229"
                                 y3="-0.43909409"
                                 z3="0.64176829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.04441503"
                                 y3="3.52004102"
                                 z3="-1.33876802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.08038231"
                                 y3="1.43150827"
                                 z3="2.26975194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.2892286"
                                 y3="2.49857728"
                                 z3="-1.33021814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.3187677"
                                 y3="0.4046123"
                                 z3="2.27484458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.93294535"
                                 y3="0.9327625"
                                 z3="0.47415933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H17F5N2O2">
                           <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.2182159999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:2.5531,1.0671,-2.2345;.8561,-2.6558,1.2442;1.6604,-1.6213,2.9461;.1103,-.7097,1.772;5.1411,.8611,-1.5618;-1.2399,-.8611,-1.8733;1.1827,2.2727,.7423;.0465,-1.0557,-1.4423;-.2401,1.1012,-.5908;-2.1942,-2.8497,-.8509;-3.3218,-2.3725,.0122;-3.4651,-3.6386,-.7732;-1.8827,-2.1095,-2.1151;.497,-.0397,-.8168;1.8995,-.1479,-.3448;2.2676,-.8196,.8217;2.8897,.4096,-1.126;.0853,2.1388,.2402;-1.0287,3.1421,.4527;3.6066,-.9235,1.1698;1.2247,-1.4498,1.6965;-2.4108,2.5501,.4647;4.2232,.3063,-.775;4.5896,-.3606,.3715;-3.3243,2.8398,-.5434;-2.7835,1.6677,1.4792;-4.5889,2.2627,-.5397;-4.043,1.0892,1.4832;-4.9499,1.3853,.4715;-1.3394,-3.2725,-.3352;-3.8803,-1.5043,-.3177;-3.205,-2.4439,1.0859;-4.121,-3.63,-1.6353;-3.4418,-4.5809,-.2419;-2.8012,-1.8458,-2.6421;-1.2689,-2.7141,-2.7891;-1.1924,1.0716,-.9337;-.9431,3.8887,-.3426;-.816,3.6577,1.3898;3.911,-1.4417,2.0676;5.6339,-.4391,.6418;-3.0444,3.52,-1.3388;-2.0804,1.4315,2.2698;-5.2892,2.4986,-1.3302;-4.3188,.4046,2.2748;-5.9329,.9328,.4742;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</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="F"
                        id="a1"
                        x3="2.553149"
                        y3="1.067144"
                        z3="-2.234517"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.856082"
                        y3="-2.655801"
                        z3="1.244151"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.660441"
                        y3="-1.621311"
                        z3="2.946103"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.110336"
                        y3="-0.709686"
                        z3="1.772044"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.141139"
                        y3="0.861054"
                        z3="-1.561752"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.239944"
                        y3="-0.86111"
                        z3="-1.873307"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.182737"
                        y3="2.272741"
                        z3="0.742315"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.04648"
                        y3="-1.055712"
                        z3="-1.442344"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.240097"
                        y3="1.101166"
                        z3="-0.590764"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.194234"
                        y3="-2.849652"
                        z3="-0.850873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.321782"
                        y3="-2.372472"
                        z3="0.012243"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.465128"
                        y3="-3.638618"
                        z3="-0.773244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.882718"
                        y3="-2.109532"
                        z3="-2.11507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.496994"
                        y3="-0.039745"
                        z3="-0.816776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.899489"
                        y3="-0.147867"
                        z3="-0.344753"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.267588"
                        y3="-0.81956"
                        z3="0.821707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.889689"
                        y3="0.409601"
                        z3="-1.125968"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.085291"
                        y3="2.1388"
                        z3="0.240153"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.028657"
                        y3="3.142054"
                        z3="0.452699"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60659"
                        y3="-0.92353"
                        z3="1.169828"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.224684"
                        y3="-1.449845"
                        z3="1.696531"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.410838"
                        y3="2.550056"
                        z3="0.464671"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.223169"
                        y3="0.306252"
                        z3="-0.774996"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.589608"
                        y3="-0.36063"
                        z3="0.37149"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.324291"
                        y3="2.839763"
                        z3="-0.543448"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.783504"
                        y3="1.6677"
                        z3="1.47923"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.588853"
                        y3="2.262687"
                        z3="-0.539713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.042978"
                        y3="1.089218"
                        z3="1.483246"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.9499"
                        y3="1.385253"
                        z3="0.47149"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.339404"
                        y3="-3.272505"
                        z3="-0.335245"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.880291"
                        y3="-1.504343"
                        z3="-0.317701"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.205008"
                        y3="-2.443855"
                        z3="1.085856"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.121035"
                        y3="-3.629999"
                        z3="-1.635287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.441802"
                        y3="-4.580915"
                        z3="-0.241928"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.801157"
                        y3="-1.84577"
                        z3="-2.64214"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.268897"
                        y3="-2.714081"
                        z3="-2.78905"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.192429"
                        y3="1.071615"
                        z3="-0.933706"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.943148"
                        y3="3.888679"
                        z3="-0.342633"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.815956"
                        y3="3.657729"
                        z3="1.389822"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.910999"
                        y3="-1.4417"
                        z3="2.067602"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.633912"
                        y3="-0.439094"
                        z3="0.641768"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.044415"
                        y3="3.520041"
                        z3="-1.338768"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.080382"
                        y3="1.431508"
                        z3="2.269752"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.289229"
                        y3="2.498577"
                        z3="-1.330218"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.318768"
                        y3="0.404612"
                        z3="2.274845"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.932945"
                        y3="0.932763"
                        z3="0.474159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:2.5531,1.0671,-2.2345;.8561,-2.6558,1.2442;1.6604,-1.6213,2.9461;.1103,-.7097,1.772;5.1411,.8611,-1.5618;-1.2399,-.8611,-1.8733;1.1827,2.2727,.7423;.0465,-1.0557,-1.4423;-.2401,1.1012,-.5908;-2.1942,-2.8497,-.8509;-3.3218,-2.3725,.0122;-3.4651,-3.6386,-.7732;-1.8827,-2.1095,-2.1151;.497,-.0397,-.8168;1.8995,-.1479,-.3448;2.2676,-.8196,.8217;2.8897,.4096,-1.126;.0853,2.1388,.2402;-1.0287,3.1421,.4527;3.6066,-.9235,1.1698;1.2247,-1.4498,1.6965;-2.4108,2.5501,.4647;4.2232,.3063,-.775;4.5896,-.3606,.3715;-3.3243,2.8398,-.5434;-2.7835,1.6677,1.4792;-4.5889,2.2627,-.5397;-4.043,1.0892,1.4832;-4.9499,1.3853,.4715;-1.3394,-3.2725,-.3352;-3.8803,-1.5043,-.3177;-3.205,-2.4439,1.0859;-4.121,-3.63,-1.6353;-3.4418,-4.5809,-.2419;-2.8012,-1.8458,-2.6421;-1.2689,-2.7141,-2.7891;-1.1924,1.0716,-.9337;-.9431,3.8887,-.3426;-.816,3.6577,1.3898;3.911,-1.4417,2.0676;5.6339,-.4391,.6418;-3.0444,3.52,-1.3388;-2.0804,1.4315,2.2698;-5.2892,2.4986,-1.3302;-4.3188,.4046,2.2748;-5.9329,.9328,.4742;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2680</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2576.8277</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1451.8730</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1531.65949795</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2987.15319082</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4518.81268877</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8044.60072233</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3525.78803356</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03411090</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3057.44355910</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1525.78406115</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00385077</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">105.999853737561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">105.999853737561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">211.999707475123</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.189388362025</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1137">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136</array>
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16.8378 16.9522 17.1819 17.3398 17.4627 17.6884 17.7543 18.1363 18.1800 18.2747 18.3806 18.6754 18.7814 18.8935 19.0446 19.2675 19.3193 19.5010 19.7283 19.7979 19.8989 20.2037 20.3465 20.5169 20.5718 20.6019 20.8225 21.0158 21.0997 21.1886 21.2245 21.4673 21.5478 21.7284 21.7957 22.0253 22.0668 22.2134 22.4013 22.5988 22.7454 22.9168 22.9734 23.0774 23.1569 23.3105 23.4946 23.6358 23.7602 23.9522 24.0028 24.1452 24.2381 24.3473 24.4325 24.7056 24.9471 25.0333 25.0939 25.3389 25.4809 25.6204 25.6355 25.8217 26.0023 26.0982 26.2553 26.4018 26.4383 26.6632 26.8379 26.8675 26.9181 27.0105 27.1592 27.2595 27.4407 27.6620 27.7909 27.9860 28.1091 28.2116 28.2994 28.3608 28.5371 28.7573 28.8765 28.9339 29.0902 29.1440 29.2707 29.4963 29.5624 29.6966 29.8881 30.0225 30.0921 30.3188 30.3769 30.5208 30.6492 30.7534 31.0145 31.0783 31.1463 31.1932 31.3951 31.4765 31.5911 31.9207 32.1238 32.3660 32.3775 32.4369 32.6062 32.7880 32.8996 32.9498 33.0399 33.3014 33.4473 33.6570 33.8035 33.8790 34.0620 34.1063 34.3866 34.5139 34.6441 35.0018 35.1438 35.2060 35.3952 35.4682 35.6553 35.8522 35.9442 36.0177 36.2523 36.3215 36.5626 36.6691 36.7912 37.0504 37.1796 37.4036 37.4502 37.6054 37.8454 37.9105 37.9877 38.1793 38.3702 38.4804 38.5368 38.6703 38.8449 39.0602 39.0987 39.1838 39.2737 39.4226 39.5436 39.7562 39.9557 40.0094 40.2067 40.3065 40.4429 40.8808 40.9026 40.9529 41.0820 41.3287 41.4213 41.5404 41.6988 41.8460 42.1414 42.1823 42.3789 42.4615 42.5850 42.7935 42.9731 43.0626 43.2226 43.3558 43.7269 43.8627 44.0426 44.1551 44.2421 44.5309 44.6551 44.7282 44.9353 45.0219 45.1846 45.4465 45.5418 45.7472 45.9182 46.1757 46.3025 46.5493 46.5813 46.7035 46.8144 47.0236 47.1875 47.4144 47.4934 47.5459 47.7339 47.8415 48.1244 48.3966 48.4143 48.7434 48.9539 49.0624 49.2838 49.3600 49.7053 49.7454 50.0594 50.2919 50.4035 50.5592 50.6893 50.9025 51.0658 51.2871 51.5767 51.6581 51.8039 52.0489 52.3044 52.5312 52.6320 53.1341 53.4001 53.6687 53.8514 54.0244 54.3952 54.6206 54.7895 55.2593 55.3160 55.5244 55.7809 56.1706 56.2650 56.3694 56.8941 56.9058 57.1920 57.2940 57.4759 57.6504 57.8082 57.8924 58.1232 58.1981 58.3294 58.6296 58.9647 59.0092 59.1999 59.6491 59.7870 60.1666 60.1913 60.5394 60.7569 60.8773 61.2591 61.3607 61.6386 62.0995 62.2095 62.3689 62.6182 62.6902 63.0323 63.4157 63.7991 64.1043 64.1924 64.5035 64.6678 64.8770 65.0360 65.0909 65.2692 65.4651 65.6636 65.8377 66.1672 66.3603 66.5601 66.8162 66.9984 67.1996 67.5761 67.6456 67.8025 68.0078 68.2083 68.3564 68.6278 68.8040 69.0392 69.4166 69.6528 69.8664 69.9428 70.2360 70.3102 70.6855 70.8423 71.2229 71.8961 71.9975 72.0832 72.3397 72.5079 72.7280 72.8182 73.4220 73.7382 73.8982 74.0762 74.3016 74.5228 74.8821 74.9848 75.1931 75.3006 75.3686 75.7602 75.9431 76.0447 76.2779 76.4843 76.6461 76.7130 76.9049 77.0318 77.2919 77.5280 77.5839 77.8238 78.0304 78.0865 78.3170 78.5003 78.6033 78.6576 78.7884 78.8209 79.0274 79.2587 79.3775 79.5307 79.7332 79.7622 79.9253 79.9965 80.0738 80.3285 80.5222 80.5899 80.7725 80.9542 80.9988 81.1716 81.4221 81.6209 81.7331 81.8903 81.9991 82.0649 82.1960 82.3860 82.5387 82.7888 82.9416 83.0226 83.1181 83.3886 83.6062 83.7455 83.9051 84.0114 84.2585 84.5093 84.6611 84.8018 84.8499 84.9164 85.0918 85.1824 85.2647 85.4397 85.6095 85.6426 85.7463 85.8273 85.9617 86.0333 86.1814 86.3803 86.4917 86.6753 86.7957 86.9124 87.0501 87.2028 87.3242 87.3737 87.4968 87.5349 87.7356 87.8903 88.0085 88.1384 88.2110 88.2696 88.4491 88.5708 88.6794 88.8886 88.9290 89.1191 89.1856 89.4084 89.4469 89.5030 89.6409 89.7346 89.9272 90.0001 90.2838 90.3489 90.4120 90.7685 90.9244 90.9780 91.2647 91.3484 91.4189 91.5969 91.7719 91.9057 92.0002 92.0386 92.4153 92.4879 92.6768 92.9855 93.1692 93.3262 93.3731 93.4819 93.5888 93.6287 93.6983 93.8237 94.1311 94.2498 94.4471 94.6050 94.6309 94.7463 94.9705 94.9967 95.1526 95.2924 95.4818 95.6143 95.7036 95.7185 95.9442 96.0948 96.2925 96.5017 96.6714 96.8374 96.9810 97.1046 97.1342 97.3628 97.5467 97.6555 97.8333 97.8814 98.0526 98.1351 98.3907 98.6369 98.6889 98.8359 99.1964 99.2737 99.4088 99.4394 99.6760 99.9155 100.0547 100.2672 100.3385 100.4407 100.5499 100.6694 101.0236 101.1336 101.2430 101.5151 101.8327 101.9496 102.1381 102.3585 102.5168 102.6996 102.7687 103.1219 103.1863 103.4227 103.5198 103.7085 103.8313 104.0000 104.2221 104.2694 104.5768 104.8079 104.8711 105.1326 105.1836 105.4019 105.6281 105.6687 105.9726 106.0301 106.2175 106.2793 106.6281 106.6695 106.8542 106.8840 107.1603 107.3089 107.4098 107.6213 107.6448 107.8113 107.9170 108.0177 108.3052 108.4770 108.6377 108.6759 108.9311 109.0664 109.1729 109.2790 109.5802 109.7923 109.8255 110.1779 110.1947 110.3441 110.5657 110.6076 110.8129 111.0641 111.1412 111.1758 111.4358 111.6243 111.8310 111.8721 112.0080 112.3221 112.3745 112.4772 112.7894 113.1008 113.2034 113.4409 113.8652 114.0500 114.1429 114.2113 114.6437 114.6732 114.8907 114.9926 115.0765 115.2496 115.4604 115.5640 115.6083 115.8870 116.0316 116.3055 116.6100 116.7933 117.0941 117.1231 117.2590 117.3437 117.4427 117.6975 117.8545 117.9484 118.1582 118.2359 118.2651 118.4351 118.5129 118.6232 118.6843 118.8762 119.0284 119.0701 119.1555 119.3941 119.5389 119.5769 119.6345 119.7794 119.9081 120.2673 120.3764 120.7758 120.9684 121.0955 121.1187 121.3473 121.6431 121.8874 122.0577 122.0724 122.4655 122.9685 123.0988 123.2478 123.8314 123.8548 124.5024 124.5978 125.0180 125.0867 125.4024 125.6879 126.3418 126.5965 126.8735 127.0601 127.1574 127.3669 127.7391 128.3383 128.5225 128.7837 128.9849 129.2424 129.4310 129.4627 129.5279 129.7811 130.1806 130.5002 130.8166 130.9718 131.3343 131.3540 131.5328 131.6703 131.8622 132.2442 132.4543 132.4729 132.6266 132.7896 133.1457 133.3023 133.6160 133.8626 134.0975 134.5149 134.6563 134.8165 135.4995 136.0048 136.0889 136.5780 136.7767 136.8709 136.9249 137.3633 138.0582 138.3913 138.6256 138.7469 138.9513 139.2797 139.4949 139.5421 139.9730 140.6525 140.7736 141.1530 141.7908 141.9843 141.9973 142.1688 142.4481 142.7213 143.2153 143.6747 143.8129 144.1645 144.3168 144.3674 144.7135 144.9452 145.1912 145.4916 145.7289 146.0350 146.6417 146.7843 147.0282 147.1667 147.5674 147.9320 148.1344 148.6171 148.7020 148.8486 148.9933 149.2604 149.6544 149.9648 150.1569 150.5140 150.5602 150.7930 151.0501 151.3069 151.6074 151.8761 152.2093 152.2666 152.3971 152.8703 153.0091 153.3785 153.9470 154.0739 154.2526 154.7294 154.9639 155.0483 155.9329 156.5195 156.7834 157.4895 157.6940 158.1559 158.3816 158.4414 159.0953 159.1320 159.4300 160.0533 160.1457 161.2667 161.9996 162.4320 164.4197 164.7649 166.3004 166.9221 167.6844 168.0901 168.5169 170.6735 171.5963 171.8706 172.1943 172.7404 175.3520 177.7217 178.1752 180.9900 182.3954 183.9527 185.1528 186.5549 187.1207 187.5032 188.5338 188.6270 188.6843 188.7387 188.8838 188.9820 189.1066 189.1822 189.1951 189.3034 189.4299 189.4741 189.5326 190.6256 191.3084 192.4100 192.7119 192.8325 193.3243 193.5821 193.7305 194.8390 195.3423 196.1848 196.3482 196.7026 197.2736 197.8222 198.9299 202.0017 202.6353 202.9431 203.2155 203.4402 204.6339 205.5732 206.7013 208.3943 209.5610 210.0396 215.0774 216.3102 228.1660 228.8034 228.9640 229.6578 230.4064 233.1215 233.7789 234.7078 235.9392 237.4446 239.1211 239.5645 241.1331 241.5907 242.2125 244.0987 244.5449 246.4101 247.0405 248.1474 248.5266 250.3331 251.0751 252.0874 252.3573 612.6006 620.5596 625.5283 629.3577 631.7438 632.3802 633.0456 634.4210 635.1115 635.6714 635.8214 637.2579 637.4966 639.9468 640.6602 641.9685 642.7293 645.9685 654.3461 659.3547 882.8550 902.4943 1200.3819 1208.6399 1559.0531 1560.3908 1562.8330 1566.5949 1567.5082</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">-0.200741 -0.175019 -0.174220 -0.179234 -0.199287 -0.272804 -0.491474 -0.171856 -0.167564 -0.091157 -0.186407 -0.197136 0.077816 0.252878 -0.080350 -0.094860 0.262327 0.367493 -0.045625 -0.102449 0.546494 -0.025388 0.193649 -0.164124 -0.171624 -0.194769 -0.138426 -0.172813 -0.160282 0.090116 0.085978 0.096591 0.091376 0.096089 0.098284 0.088506 0.191908 0.118561 0.111777 0.152959 0.160796 0.144572 0.143056 0.161648 0.162724 0.162008</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">9.2007 9.1750 9.1742 9.1792 9.1993 8.2728 8.4915 7.1719 7.1676 6.0912 6.1864 6.1971 5.9222 5.7471 6.0804 6.0949 5.7377 5.6325 6.0456 6.1024 5.4535 6.0254 5.8064 6.1641 6.1716 6.1948 6.1384 6.1728 6.1603 0.9099 0.9140 0.9034 0.9086 0.9039 0.9017 0.9115 0.8081 0.8814 0.8882 0.8470 0.8392 0.8554 0.8569 0.8384 0.8373 0.8380</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="46">-0.2007 -0.1750 -0.1742 -0.1792 -0.1993 -0.2728 -0.4915 -0.1719 -0.1676 -0.0912 -0.1864 -0.1971 0.0778 0.2529 -0.0804 -0.0949 0.2623 0.3675 -0.0456 -0.1024 0.5465 -0.0254 0.1936 -0.1641 -0.1716 -0.1948 -0.1384 -0.1728 -0.1603 0.0901 0.0860 0.0966 0.0914 0.0961 0.0983 0.0885 0.1919 0.1186 0.1118 0.1530 0.1608 0.1446 0.1431 0.1616 0.1627 0.1620</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.1039 1.1168 1.1313 1.1160 1.0972 1.9225 2.0065 2.9063 3.2669 3.7692 3.8777 3.9596 3.8526 3.9782 3.7568 3.7188 3.9254 4.0938 3.7901 3.9263 4.4162 3.6499 4.0233 3.9091 3.9174 3.9149 3.8673 3.8303 3.8496 1.0206 1.0193 1.0178 1.0162 1.0148 0.9968 1.0152 1.0271 1.0054 1.0193 1.0047 0.9935 1.0033 1.0081 0.9885 0.9896 0.9889</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.1039 1.1168 1.1313 1.1160 1.0972 1.9225 2.0065 2.9063 3.2669 3.7692 3.8777 3.9596 3.8526 3.9782 3.7568 3.7188 3.9254 4.0938 3.7901 3.9263 4.4162 3.6499 4.0233 3.9091 3.9174 3.9149 3.8673 3.8303 3.8496 1.0206 1.0193 1.0178 1.0162 1.0148 0.9968 1.0152 1.0271 1.0054 1.0193 1.0047 0.9935 1.0033 1.0081 0.9885 0.9896 0.9889</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">-0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="49">1.0474 1.1163 1.1513 1.0862 1.0358 0.8492 0.9035 0.1012 1.8732 1.8634 1.1161 1.1507 0.9288 0.9131 0.9405 0.9369 1.0031 0.9533 1.0034 1.0000 1.0121 1.0057 0.9828 0.9988 0.9061 1.2836 1.3882 1.4283 1.0143 1.4223 0.9865 0.8906 0.9712 0.9967 1.3916 0.9697 1.3745 1.3514 1.4284 0.9738 1.4155 0.9923 1.4185 0.9991 1.4060 0.9830 1.3589 0.9958 0.9903</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 16 1 20 2 20 3 20 4 22 5 7 5 12 5 13 6 17 7 13 8 13 8 17 8 36 9 10 9 11 9 12 9 29 10 11 10 30 10 31 11 32 11 33 12 34 12 35 13 14 14 15 14 16 15 19 15 20 16 22 17 18 18 21 18 37 18 38 19 23 19 39 21 24 21 25 22 23 23 40 24 26 24 41 25 27 25 42 26 28 26 43 27 28 27 44 28 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025970429</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1531.685468380624</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-41.73327 40.36083 -1.37244 -1.26960 1.12091 -0.14869 -3.69331 3.71996 0.02665</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.38073</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.50953</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
