<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N 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 H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 1 1 2 2 2 2 2 3 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 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.479838"
                        y3="-3.116691"
                        z3="0.715276"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.108719"
                        y3="-1.060494"
                        z3="0.646348"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.098571"
                        y3="-2.242001"
                        z3="-1.14802"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.725344"
                        y3="-0.611944"
                        z3="1.697096"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.41688"
                        y3="0.370286"
                        z3="-2.041404"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.99119"
                        y3="0.076791"
                        z3="-2.416959"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.407339"
                        y3="2.236892"
                        z3="-0.751024"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.749135"
                        y3="4.522404"
                        z3="0.514882"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.857307"
                        y3="-0.302419"
                        z3="-0.618269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.092143"
                        y3="-0.526956"
                        z3="1.925146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.415031"
                        y3="0.060566"
                        z3="0.079479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.036666"
                        y3="0.577669"
                        z3="1.462313"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.843703"
                        y3="-1.821283"
                        z3="1.530481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.760733"
                        y3="-1.420866"
                        z3="0.358989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.802189"
                        y3="-0.445716"
                        z3="1.144892"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.208346"
                        y3="0.09651"
                        z3="-0.791918"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.938079"
                        y3="-0.18857"
                        z3="-0.290734"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.835744"
                        y3="-0.209365"
                        z3="-1.220242"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.52075"
                        y3="-0.680513"
                        z3="-0.819147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.642482"
                        y3="0.148355"
                        z3="-0.893911"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.699332"
                        y3="-2.012422"
                        z3="-0.486711"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.53274"
                        y3="1.598262"
                        z3="-1.296723"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.973333"
                        y3="-2.482913"
                        z3="-0.219428"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.012528"
                        y3="-1.575453"
                        z3="-0.290514"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.430051"
                        y3="-1.998439"
                        z3="-0.013349"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.541887"
                        y3="2.52237"
                        z3="0.629471"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.684347"
                        y3="3.247633"
                        z3="1.112543"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.886496"
                        y3="5.246342"
                        z3="0.922507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.858704"
                        y3="-0.489256"
                        z3="2.988693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.231078"
                        y3="0.601694"
                        z3="-0.398282"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.578385"
                        y3="1.568302"
                        z3="1.44649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.919444"
                        y3="0.624425"
                        z3="2.101816"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.429502"
                        y3="-2.16737"
                        z3="2.381516"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.16054"
                        y3="-2.630112"
                        z3="1.268933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.633808"
                        y3="-2.053824"
                        z3="-0.519056"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.810687"
                        y3="-1.477659"
                        z3="0.645743"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.146939"
                        y3="-2.685469"
                        z3="-0.436583"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.44267"
                        y3="1.664658"
                        z3="-2.38402"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.460825"
                        y3="2.110081"
                        z3="-1.01887"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.128642"
                        y3="-3.519623"
                        z3="0.04111"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.655862"
                        y3="1.607377"
                        z3="1.219895"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.437813"
                        y3="3.131643"
                        z3="0.806766"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.623529"
                        y3="3.327991"
                        z3="2.206209"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.586896"
                        y3="2.660796"
                        z3="0.88674"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.818397"
                        y3="4.742651"
                        z3="0.639542"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.860584"
                        y3="6.219916"
                        z3="0.43353"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.905668"
                        y3="5.405497"
                        z3="2.007052"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.524055"
                        y3="0.332647"
                        z3="-2.508403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.4798,-3.1167,.7153;-5.1087,-1.0605,.6463;-5.0986,-2.242,-1.148;.7253,-.6119,1.6971;3.4169,.3703,-2.0414;.9912,.0768,-2.417;-.4073,2.2369,-.751;.7491,4.5224,.5149;-2.8573,-.3024,-.6183;3.0921,-.527,1.9251;4.415,.0606,.0795;4.0367,.5777,1.4623;3.8437,-1.8213,1.5305;4.7607,-1.4209,.359;1.8022,-.4457,1.1449;3.2083,.0965,-.7919;1.9381,-.1886,-.2907;.8357,-.2094,-1.2202;-.5208,-.6805,-.8191;-1.6425,.1484,-.8939;-.6993,-2.0124,-.4867;-1.5327,1.5983,-1.2967;-1.9733,-2.4829,-.2194;-3.0125,-1.5755,-.2905;-4.4301,-1.9984,-.0133;-.5419,2.5224,.6295;.6843,3.2476,1.1125;1.8865,5.2463,.9225;2.8587,-.4893,2.9887;5.2311,.6017,-.3983;3.5784,1.5683,1.4465;4.9194,.6244,2.1018;4.4295,-2.1674,2.3815;3.1605,-2.6301,1.2689;4.6338,-2.0538,-.5191;5.8107,-1.4777,.6457;.1469,-2.6855,-.4366;-1.4427,1.6647,-2.384;-2.4608,2.1101,-1.0189;-2.1286,-3.5196,.0411;-.6559,1.6074,1.2199;-1.4378,3.1316,.8068;.6235,3.328,2.2062;1.5869,2.6608,.8867;2.8184,4.7427,.6395;1.8606,6.2199,.4335;1.9057,5.4055,2.0071;2.5241,.3326,-2.5084;</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">1592</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1148</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2848.4803261187 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">1.470e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.463 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">0.224 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.694 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="-4.47983837"
                                 y3="-3.11669087"
                                 z3="0.71527603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.10871896"
                                 y3="-1.06049411"
                                 z3="0.64634761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.09857084"
                                 y3="-2.24200094"
                                 z3="-1.14801959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.72534442"
                                 y3="-0.61194439"
                                 z3="1.69709588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.41687992"
                                 y3="0.37028638"
                                 z3="-2.04140423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.99119032"
                                 y3="0.07679099"
                                 z3="-2.41695949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.4073392"
                                 y3="2.23689176"
                                 z3="-0.75102388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.74913527"
                                 y3="4.52240439"
                                 z3="0.51488156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.8573068"
                                 y3="-0.30241933"
                                 z3="-0.6182689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.09214347"
                                 y3="-0.52695555"
                                 z3="1.92514642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.41503095"
                                 y3="0.06056569"
                                 z3="0.07947922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.03666598"
                                 y3="0.57766932"
                                 z3="1.46231345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.84370256"
                                 y3="-1.82128251"
                                 z3="1.53048066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.76073341"
                                 y3="-1.4208662"
                                 z3="0.35898896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.80218899"
                                 y3="-0.44571579"
                                 z3="1.14489165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.20834556"
                                 y3="0.09651034"
                                 z3="-0.79191834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.93807888"
                                 y3="-0.18857033"
                                 z3="-0.29073414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.83574434"
                                 y3="-0.20936451"
                                 z3="-1.22024236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.52075015"
                                 y3="-0.68051346"
                                 z3="-0.81914702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.64248156"
                                 y3="0.1483555"
                                 z3="-0.89391094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.69933202"
                                 y3="-2.0124222"
                                 z3="-0.48671064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.53273955"
                                 y3="1.59826158"
                                 z3="-1.29672315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.97333299"
                                 y3="-2.48291284"
                                 z3="-0.21942755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.01252778"
                                 y3="-1.57545257"
                                 z3="-0.29051424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.43005079"
                                 y3="-1.99843854"
                                 z3="-0.01334876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.54188697"
                                 y3="2.52237025"
                                 z3="0.62947116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.68434697"
                                 y3="3.24763349"
                                 z3="1.11254295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.88649618"
                                 y3="5.24634249"
                                 z3="0.9225068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8587042"
                                 y3="-0.48925636"
                                 z3="2.98869335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.23107822"
                                 y3="0.60169389"
                                 z3="-0.39828213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.57838524"
                                 y3="1.56830237"
                                 z3="1.44649029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.91944413"
                                 y3="0.62442491"
                                 z3="2.10181555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.42950233"
                                 y3="-2.16737017"
                                 z3="2.38151592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.16054024"
                                 y3="-2.63011206"
                                 z3="1.26893292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.63380834"
                                 y3="-2.05382393"
                                 z3="-0.51905561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.81068655"
                                 y3="-1.47765928"
                                 z3="0.6457429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.14693934"
                                 y3="-2.68546899"
                                 z3="-0.43658316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.44266976"
                                 y3="1.66465789"
                                 z3="-2.38401981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.46082544"
                                 y3="2.11008082"
                                 z3="-1.01886965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.12864207"
                                 y3="-3.5196229"
                                 z3="0.04110973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.65586178"
                                 y3="1.6073767"
                                 z3="1.2198949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.43781278"
                                 y3="3.13164326"
                                 z3="0.80676621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.62352859"
                                 y3="3.32799144"
                                 z3="2.20620939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.58689556"
                                 y3="2.66079585"
                                 z3="0.8867402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.81839678"
                                 y3="4.74265055"
                                 z3="0.63954167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.86058405"
                                 y3="6.2199158"
                                 z3="0.43353013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.90566836"
                                 y3="5.40549707"
                                 z3="2.00705199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.52405488"
                                 y3="0.33264676"
                                 z3="-2.5084032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H20F3NO5">
                           <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.2022095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.4798,-3.1167,.7153;-5.1087,-1.0605,.6463;-5.0986,-2.242,-1.148;.7253,-.6119,1.6971;3.4169,.3703,-2.0414;.9912,.0768,-2.417;-.4073,2.2369,-.751;.7491,4.5224,.5149;-2.8573,-.3024,-.6183;3.0921,-.527,1.9251;4.415,.0606,.0795;4.0367,.5777,1.4623;3.8437,-1.8213,1.5305;4.7607,-1.4209,.359;1.8022,-.4457,1.1449;3.2083,.0965,-.7919;1.9381,-.1886,-.2907;.8357,-.2094,-1.2202;-.5208,-.6805,-.8191;-1.6425,.1484,-.8939;-.6993,-2.0124,-.4867;-1.5327,1.5983,-1.2967;-1.9733,-2.4829,-.2194;-3.0125,-1.5755,-.2905;-4.4301,-1.9984,-.0133;-.5419,2.5224,.6295;.6843,3.2476,1.1125;1.8865,5.2463,.9225;2.8587,-.4893,2.9887;5.2311,.6017,-.3983;3.5784,1.5683,1.4465;4.9194,.6244,2.1018;4.4295,-2.1674,2.3815;3.1605,-2.6301,1.2689;4.6338,-2.0538,-.5191;5.8107,-1.4777,.6457;.1469,-2.6855,-.4366;-1.4427,1.6647,-2.384;-2.4608,2.1101,-1.0189;-2.1286,-3.5196,.0411;-.6559,1.6074,1.2199;-1.4378,3.1316,.8068;.6235,3.328,2.2062;1.5869,2.6608,.8867;2.8184,4.7427,.6395;1.8606,6.2199,.4335;1.9057,5.4055,2.0071;2.5241,.3326,-2.5084;</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="-4.479838"
                        y3="-3.116691"
                        z3="0.715276"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.108719"
                        y3="-1.060494"
                        z3="0.646348"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.098571"
                        y3="-2.242001"
                        z3="-1.14802"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.725344"
                        y3="-0.611944"
                        z3="1.697096"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.41688"
                        y3="0.370286"
                        z3="-2.041404"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.99119"
                        y3="0.076791"
                        z3="-2.416959"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.407339"
                        y3="2.236892"
                        z3="-0.751024"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.749135"
                        y3="4.522404"
                        z3="0.514882"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.857307"
                        y3="-0.302419"
                        z3="-0.618269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.092143"
                        y3="-0.526956"
                        z3="1.925146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.415031"
                        y3="0.060566"
                        z3="0.079479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.036666"
                        y3="0.577669"
                        z3="1.462313"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.843703"
                        y3="-1.821283"
                        z3="1.530481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.760733"
                        y3="-1.420866"
                        z3="0.358989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.802189"
                        y3="-0.445716"
                        z3="1.144892"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.208346"
                        y3="0.09651"
                        z3="-0.791918"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.938079"
                        y3="-0.18857"
                        z3="-0.290734"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.835744"
                        y3="-0.209365"
                        z3="-1.220242"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.52075"
                        y3="-0.680513"
                        z3="-0.819147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.642482"
                        y3="0.148355"
                        z3="-0.893911"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.699332"
                        y3="-2.012422"
                        z3="-0.486711"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.53274"
                        y3="1.598262"
                        z3="-1.296723"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.973333"
                        y3="-2.482913"
                        z3="-0.219428"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.012528"
                        y3="-1.575453"
                        z3="-0.290514"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.430051"
                        y3="-1.998439"
                        z3="-0.013349"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.541887"
                        y3="2.52237"
                        z3="0.629471"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.684347"
                        y3="3.247633"
                        z3="1.112543"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.886496"
                        y3="5.246342"
                        z3="0.922507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.858704"
                        y3="-0.489256"
                        z3="2.988693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.231078"
                        y3="0.601694"
                        z3="-0.398282"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.578385"
                        y3="1.568302"
                        z3="1.44649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.919444"
                        y3="0.624425"
                        z3="2.101816"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.429502"
                        y3="-2.16737"
                        z3="2.381516"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.16054"
                        y3="-2.630112"
                        z3="1.268933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.633808"
                        y3="-2.053824"
                        z3="-0.519056"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.810687"
                        y3="-1.477659"
                        z3="0.645743"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.146939"
                        y3="-2.685469"
                        z3="-0.436583"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.44267"
                        y3="1.664658"
                        z3="-2.38402"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.460825"
                        y3="2.110081"
                        z3="-1.01887"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.128642"
                        y3="-3.519623"
                        z3="0.04111"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.655862"
                        y3="1.607377"
                        z3="1.219895"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.437813"
                        y3="3.131643"
                        z3="0.806766"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.623529"
                        y3="3.327991"
                        z3="2.206209"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.586896"
                        y3="2.660796"
                        z3="0.88674"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.818397"
                        y3="4.742651"
                        z3="0.639542"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.860584"
                        y3="6.219916"
                        z3="0.43353"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.905668"
                        y3="5.405497"
                        z3="2.007052"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.524055"
                        y3="0.332647"
                        z3="-2.508403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.4798,-3.1167,.7153;-5.1087,-1.0605,.6463;-5.0986,-2.242,-1.148;.7253,-.6119,1.6971;3.4169,.3703,-2.0414;.9912,.0768,-2.417;-.4073,2.2369,-.751;.7491,4.5224,.5149;-2.8573,-.3024,-.6183;3.0921,-.527,1.9251;4.415,.0606,.0795;4.0367,.5777,1.4623;3.8437,-1.8213,1.5305;4.7607,-1.4209,.359;1.8022,-.4457,1.1449;3.2083,.0965,-.7919;1.9381,-.1886,-.2907;.8357,-.2094,-1.2202;-.5208,-.6805,-.8191;-1.6425,.1484,-.8939;-.6993,-2.0124,-.4867;-1.5327,1.5983,-1.2967;-1.9733,-2.4829,-.2194;-3.0125,-1.5755,-.2905;-4.4301,-1.9984,-.0133;-.5419,2.5224,.6295;.6843,3.2476,1.1125;1.8865,5.2463,.9225;2.8587,-.4893,2.9887;5.2311,.6017,-.3983;3.5784,1.5683,1.4465;4.9194,.6244,2.1018;4.4295,-2.1674,2.3815;3.1605,-2.6301,1.2689;4.6338,-2.0538,-.5191;5.8107,-1.4777,.6457;.1469,-2.6855,-.4366;-1.4427,1.6647,-2.384;-2.4608,2.1101,-1.0189;-2.1286,-3.5196,.0411;-.6559,1.6074,1.2199;-1.4378,3.1316,.8068;.6235,3.328,2.2062;1.5869,2.6608,.8867;2.8184,4.7427,.6395;1.8606,6.2199,.4335;1.9057,5.4055,2.0071;2.5241,.3326,-2.5084;</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">2778</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2436.9098</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1394.2051</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1466.65846734</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2848.48032612</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4315.13879346</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7675.85300171</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3360.71420826</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04935371</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.49614003</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.83767269</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398456</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000220866008</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000220866008</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000441732016</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.540398885088</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1148">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 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1148">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1148"
                            units="nonsi:electronvolt">-675.5281 -675.4870 -675.4619 -524.8367 -523.7954 -523.6352 -523.5669 -523.0032 -392.9791 -286.6372 -282.8683 -282.8133 -282.2904 -281.4558 -281.3192 -281.0352 -280.7792 -280.7432 -280.5959 -280.5627 -280.4801 -280.3320 -280.1075 -279.9654 -279.8275 -279.6649 -279.6527 -279.5761 -39.3532 -36.8346 -36.7646 -33.4415 -32.1056 -31.8921 -31.6643 -31.4210 -29.8188 -27.2162 -25.9215 -25.4980 -24.7898 -24.1147 -23.6453 -23.0586 -22.7677 -22.3628 -21.4133 -21.1260 -20.8721 -20.2148 -19.9926 -19.4621 -19.4037 -19.3356 -19.1912 -18.5533 -18.5096 -17.9749 -17.2735 -17.0928 -16.5614 -16.4205 -16.3641 -16.1397 -16.0807 -15.9323 -15.8483 -15.7877 -15.5991 -15.3937 -15.3034 -15.1524 -14.9922 -14.9227 -14.8222 -14.6812 -14.5345 -14.2663 -14.2088 -14.1287 -13.9978 -13.9328 -13.7020 -13.5875 -13.3124 -13.0842 -12.8272 -12.5142 -12.4060 -12.0993 -12.0157 -11.8346 -11.7517 -11.6705 -11.6185 -11.4874 -10.8826 -10.5937 -10.2405 -10.0504 -9.8409 -9.7290 -9.4260 -9.3053 0.1091 0.7343 1.0084 1.3656 3.0636 3.6024 3.6487 3.8102 4.1314 4.3793 4.4164 4.5259 4.5864 4.7325 4.9375 4.9999 5.1268 5.2038 5.2412 5.3109 5.5371 5.6631 5.6822 5.8250 5.8968 6.0177 6.0434 6.3277 6.4705 6.5587 6.6035 6.6718 6.7764 6.9079 6.9583 7.0472 7.1149 7.2329 7.3298 7.4137 7.6974 7.7321 8.0171 8.1474 8.2621 8.3885 8.4914 8.7026 8.7835 8.8334 8.9387 9.1124 9.2224 9.2870 9.3125 9.4988 9.5748 9.7118 9.7949 9.8548 10.0261 10.1873 10.2964 10.5172 10.5549 10.6120 10.6517 10.8589 10.9130 11.1553 11.2035 11.3080 11.3610 11.4753 11.6686 11.8031 11.9025 12.0434 12.1825 12.2349 12.3637 12.4454 12.5264 12.6164 12.7306 12.7813 12.9814 13.0509 13.0614 13.1849 13.3206 13.4251 13.5176 13.6023 13.6668 13.7501 13.8960 14.0296 14.0868 14.1871 14.2474 14.3006 14.3477 14.6467 14.6710 14.7427 14.8119 14.8715 15.1110 15.1553 15.2135 15.2898 15.3531 15.4365 15.4801 15.4999 15.5889 15.7067 15.7745 15.8890 16.1173 16.2495 16.3488 16.4165 16.5665 16.6939 16.7664 16.8772 17.0926 17.1953 17.3622 17.5108 17.5459 17.7148 17.7630 18.0837 18.1421 18.3439 18.4605 18.6985 18.7866 18.8707 19.0748 19.2011 19.4667 19.5909 19.7572 19.7934 19.9136 20.0770 20.2682 20.3501 20.5407 20.6068 20.7421 21.0256 21.2718 21.3483 21.5338 21.5648 21.6893 21.8676 22.0506 22.0985 22.3046 22.3326 22.3659 22.6374 22.7572 22.9434 23.0944 23.2330 23.2818 23.5780 23.6460 23.7400 23.8782 24.0624 24.2652 24.3153 24.4784 24.5371 24.6224 24.7251 24.7617 24.8925 25.1626 25.2802 25.3515 25.5952 25.6872 25.8240 25.9376 26.0987 26.1629 26.3412 26.5183 26.7399 26.9059 27.0675 27.1498 27.2585 27.3658 27.4086 27.6616 27.7092 27.8475 28.1098 28.2277 28.3079 28.3579 28.4019 28.6123 28.6612 28.7958 28.8565 28.9350 29.0263 29.2371 29.3652 29.7250 29.7806 29.9224 30.2490 30.2780 30.2992 30.6485 30.8286 31.0191 31.2354 31.3085 31.3818 31.5570 31.6908 31.7732 31.8980 31.9933 32.1828 32.4625 32.5965 32.6902 32.7432 32.9680 33.1665 33.2824 33.4635 33.5504 33.7138 33.8378 34.0843 34.1775 34.2482 34.4382 34.4788 34.6222 34.7713 34.9075 35.0186 35.1891 35.3723 35.4281 35.5175 35.6617 35.8930 36.0345 36.0804 36.3210 36.4894 36.5307 36.6354 36.8029 37.0739 37.3527 37.4373 37.5836 37.8108 38.0615 38.1058 38.4640 38.6480 38.7758 38.8921 39.0175 39.2996 39.3243 39.4395 39.6234 39.6852 39.8481 40.0850 40.3098 40.4759 40.5995 40.8273 40.8726 40.9972 41.2548 41.2698 41.4256 41.6059 41.7667 41.9328 41.9869 42.0784 42.1677 42.2292 42.2985 42.4842 42.5690 42.7121 42.8665 43.0590 43.3132 43.3845 43.5459 43.5881 43.8098 43.8725 44.1052 44.2167 44.3417 44.5295 44.6693 44.7147 44.8861 45.1558 45.3137 45.4032 45.5492 45.8422 46.2156 46.4242 46.6298 46.8340 46.9366 47.1005 47.2351 47.5408 47.6209 47.7308 48.0082 48.0856 48.3583 48.6560 48.7293 48.9482 49.1556 49.4581 49.5548 49.7930 49.8944 50.2884 50.4033 50.6377 50.9388 51.0785 51.1690 51.4359 51.6495 52.0828 52.1614 52.3439 52.5470 52.8106 53.0156 53.2413 53.3354 53.7812 54.0672 54.4280 54.5995 54.8778 55.0114 55.1134 55.3331 55.5335 55.7987 55.9296 56.0887 56.3749 56.5258 56.6275 56.9177 56.9599 57.2092 57.5038 58.0054 58.0443 58.2205 58.3422 58.6387 58.7758 58.9167 59.0522 59.3573 59.7927 59.8829 60.0594 60.1844 60.4184 60.5309 60.6129 60.8847 61.2023 61.2706 61.5873 61.7219 62.2117 62.3336 62.5084 62.6474 62.7167 63.2776 63.3925 63.4424 63.5568 63.7971 64.0766 64.2260 64.3879 64.6697 65.0460 65.1232 65.2443 65.5135 65.6249 65.7458 66.1993 66.3797 66.5393 66.6908 67.0082 67.0940 67.2478 67.4596 67.8296 67.9066 68.1173 68.5000 68.7269 69.1353 69.4910 69.6447 69.8542 70.3188 70.5036 70.6894 70.8788 71.2498 71.5191 71.5983 71.7357 71.7713 71.9814 72.1360 72.1886 72.5738 72.8318 72.8854 73.1905 73.3983 73.5107 73.8128 74.0157 74.0514 74.1779 74.4044 74.8057 75.1336 75.2223 75.3339 75.6573 75.7955 76.0063 76.3245 76.4733 76.6922 76.7517 77.0118 77.2703 77.6612 77.7926 78.0187 78.0855 78.2103 78.2493 78.3703 78.5870 78.6259 78.7590 78.9540 79.0485 79.2290 79.2960 79.5253 79.6095 79.8776 80.0202 80.1118 80.3293 80.4546 80.5857 80.6346 80.7772 81.0369 81.2168 81.5398 81.6048 81.6839 81.7575 81.9430 82.0217 82.2516 82.4818 82.7123 82.7789 82.9811 83.0452 83.2036 83.3735 83.5955 83.6859 83.8557 84.0239 84.1718 84.2681 84.4715 84.7617 84.8242 85.0612 85.0745 85.2888 85.4276 85.5596 85.6648 85.7638 85.9127 86.0271 86.1658 86.3691 86.6687 86.6882 86.7553 86.8024 87.0818 87.1830 87.2887 87.5515 87.5951 87.6991 87.8719 87.9806 88.0592 88.2406 88.3559 88.4195 88.5895 88.7017 88.7898 88.9794 89.1016 89.1788 89.2559 89.4264 89.5555 89.6807 89.8743 89.9647 90.0823 90.2810 90.5729 90.6720 90.8341 90.9650 91.1200 91.1976 91.2591 91.3774 91.5207 91.5560 91.7714 91.8421 92.0036 92.1305 92.4504 92.4790 92.5712 92.7715 92.9029 93.1048 93.2135 93.2685 93.3908 93.5446 93.6629 93.8416 93.9001 93.9464 94.1993 94.4684 94.5730 94.8346 94.9869 95.0615 95.1497 95.3118 95.5033 95.6139 95.7204 95.8860 95.9468 96.1140 96.3278 96.5222 96.6333 96.7474 96.8646 97.0066 97.2684 97.3847 97.6622 97.8922 98.0474 98.1583 98.2511 98.4854 98.5078 98.7176 98.8040 98.9831 99.1581 99.3348 99.5269 99.7310 99.8170 100.0578 100.1810 100.2349 100.5649 100.6917 100.8232 100.9768 101.0548 101.3093 101.3416 101.5537 101.5956 101.7964 102.0644 102.2336 102.4703 102.6075 102.9520 103.0396 103.0912 103.3520 103.4903 103.7011 104.0480 104.1702 104.2360 104.4190 104.5522 104.6790 104.7764 104.8124 104.9305 105.1298 105.2141 105.2618 105.5068 105.7049 105.8392 105.9852 106.1117 106.2362 106.3322 106.6145 106.6701 106.8686 107.0085 107.1031 107.2873 107.4334 107.7725 107.8528 108.0690 108.1895 108.4016 108.6181 108.6557 108.8017 108.9600 109.0216 109.1751 109.4561 109.5240 109.5622 109.8755 110.0105 110.1258 110.2944 110.4197 110.6994 110.8114 110.9458 110.9916 111.2113 111.2704 111.3810 111.4497 111.7091 111.8004 112.1220 112.2941 112.4187 112.5601 112.5967 112.9438 113.1826 113.3536 113.4983 113.6640 113.8656 113.9744 114.2986 114.3835 114.6187 114.8496 114.9989 115.1581 115.2827 115.3331 115.5177 115.7087 115.8650 115.9354 116.2471 116.2965 116.3880 116.8212 116.9482 117.2076 117.2905 117.3860 117.5222 117.6359 117.8499 118.1074 118.1958 118.2192 118.4571 118.6512 118.8158 118.9799 119.2288 119.3170 119.4849 119.6085 119.8506 120.2644 120.3964 120.5946 120.7007 120.8011 120.9992 121.1027 121.3244 121.5278 121.6972 121.8890 122.0943 122.1368 122.3175 122.6499 122.6996 123.1694 123.4057 123.5543 123.8577 123.9434 124.4275 124.5566 124.6444 125.0371 125.3247 125.4719 125.7131 125.7815 126.1436 126.3044 126.4361 126.5970 126.9940 127.1463 127.4791 127.5884 127.7152 127.8946 128.1637 128.2997 128.6459 128.8272 129.3148 129.4878 129.8473 130.4906 130.5369 130.9131 131.0489 131.5273 131.6087 131.8769 132.0581 132.4048 132.7307 132.7396 132.9490 133.2853 133.7140 133.8997 134.0259 134.1511 134.3492 134.4533 134.9593 135.1827 135.6263 135.7426 135.9211 136.1036 136.2368 136.3410 136.5975 136.7749 137.0625 137.3006 137.4655 137.6588 138.1462 138.6780 138.7524 139.2355 139.3805 139.4569 139.5486 139.8508 139.9149 140.5559 140.8656 140.9695 141.1548 141.3620 141.4464 141.7587 141.9812 142.1238 142.4018 142.5260 142.7792 142.8677 143.0551 143.1851 143.4475 143.5033 144.0404 144.3328 144.4178 144.5699 144.7347 144.8329 145.6667 145.9897 146.1672 146.2735 146.6201 146.6914 146.8834 147.1241 147.2610 147.4542 147.7929 147.8951 148.2558 148.6140 149.1257 149.6283 149.7054 149.8494 149.9631 150.2531 150.4554 150.6651 150.9760 151.2741 151.4597 152.0755 152.2927 152.8392 152.9900 153.2892 153.5483 153.8783 153.9817 154.5000 155.1551 155.2547 155.7366 155.9818 156.1302 156.3846 156.4667 156.7550 157.0180 157.4854 157.6653 157.9734 158.1941 158.4848 158.8223 159.3790 159.6589 160.0185 160.5383 160.9732 161.7851 162.2047 162.7142 163.3357 163.6757 164.6272 164.8765 165.2826 166.3841 167.0193 167.3969 168.0914 168.6154 168.9888 169.7293 170.7903 171.1533 171.8803 174.0361 174.2258 174.9785 175.3332 176.7468 177.2896 177.7036 178.7565 179.0715 180.5271 181.7054 182.9541 184.7420 184.9355 186.6125 187.3517 187.3956 188.3818 188.5486 188.6187 188.6943 188.7360 188.9295 189.0394 189.1032 189.2166 189.3506 189.5877 189.8971 190.1208 190.1923 191.1686 192.1858 192.2194 192.6520 193.0013 193.1249 194.6423 194.6632 195.1896 196.1334 196.6939 197.0816 198.1822 198.4485 201.2367 202.0858 202.8290 203.1616 203.4988 204.6011 204.9282 206.8461 206.9265 207.4205 209.5940 209.9684 212.9362 227.7391 228.4859 228.8951 232.8676 232.9913 235.5620 238.9389 241.0070 241.3170 244.1190 245.6903 246.9974 247.3485 250.1213 251.3529 622.6323 625.8147 626.6189 632.5022 634.2098 635.3545 636.3007 636.9932 637.6896 638.4796 638.9082 639.6484 640.8065 641.2731 643.5118 643.9353 644.5846 645.0181 649.0867 893.3002 1200.1007 1203.5623 1205.5467 1206.2836 1210.8921 1558.2590 1558.9462 1560.5135</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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N 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 H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.178028 -0.172830 -0.178570 -0.491139 -0.310743 -0.459654 -0.377704 -0.394885 -0.347146 0.265982 0.219922 -0.284285 -0.219624 -0.213826 0.166040 0.228884 -0.278169 0.359614 0.035281 0.092430 -0.145584 0.034609 -0.118101 0.107077 0.494149 -0.005687 0.051464 -0.110583 0.068691 0.083417 0.104835 0.102342 0.100134 0.094163 0.098789 0.100252 0.164221 0.123504 0.103643 0.151794 0.100767 0.104757 0.088116 0.062895 0.094017 0.118771 0.092870 0.273132</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N 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 H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.1780 9.1728 9.1786 8.4911 8.3107 8.4597 8.3777 8.3949 7.3471 5.7340 5.7801 6.2843 6.2196 6.2138 5.8340 5.7711 6.2782 5.6404 5.9647 5.9076 6.1456 5.9654 6.1181 5.8929 5.5059 6.0057 5.9485 6.1106 0.9313 0.9166 0.8952 0.8977 0.8999 0.9058 0.9012 0.8997 0.8358 0.8765 0.8964 0.8482 0.8992 0.8952 0.9119 0.9371 0.9060 0.8812 0.9071 0.7269</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.1780 -0.1728 -0.1786 -0.4911 -0.3107 -0.4597 -0.3777 -0.3949 -0.3471 0.2660 0.2199 -0.2843 -0.2196 -0.2138 0.1660 0.2289 -0.2782 0.3596 0.0353 0.0924 -0.1456 0.0346 -0.1181 0.1071 0.4941 -0.0057 0.0515 -0.1106 0.0687 0.0834 0.1048 0.1023 0.1001 0.0942 0.0988 0.1003 0.1642 0.1235 0.1036 0.1518 0.1008 0.1048 0.0881 0.0629 0.0940 0.1188 0.0929 0.2731</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1231 1.1300 1.1155 1.9699 2.2524 2.0419 1.9300 1.9185 3.0910 3.6601 3.7610 4.0744 3.9396 3.9543 3.9588 3.9354 3.3237 3.8226 3.5431 3.8949 3.9803 3.8304 3.9530 3.8808 4.5128 3.9027 3.9595 3.9006 1.0277 1.0210 1.0126 1.0085 1.0041 1.0122 1.0103 1.0052 0.9940 1.0009 1.0201 1.0053 1.0001 1.0106 0.9960 0.9967 0.9887 0.9910 0.9893 1.0578</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1231 1.1300 1.1155 1.9699 2.2524 2.0419 1.9300 1.9185 3.0910 3.6601 3.7610 4.0744 3.9396 3.9543 3.9588 3.9354 3.3237 3.8226 3.5431 3.8949 3.9803 3.8304 3.9530 3.8808 4.5128 3.9027 3.9595 3.9006 1.0277 1.0210 1.0126 1.0085 1.0041 1.0122 1.0103 1.0052 0.9940 1.0009 1.0201 1.0053 1.0001 1.0106 0.9960 0.9967 0.9887 0.9910 0.9893 1.0578</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.1318 1.1492 1.1317 1.8229 1.3563 0.8125 1.7450 0.2054 0.9220 0.9172 0.9761 0.9448 1.5401 1.4113 0.8986 0.8732 0.9968 0.9940 0.9119 0.8730 0.9936 0.9945 1.0046 0.9925 0.9410 0.9901 0.9997 0.9935 0.9926 0.9635 1.3153 1.1338 0.8640 1.3367 1.3399 0.9137 1.4363 0.9893 0.9754 1.0356 1.4080 0.9694 1.0169 0.9795 0.9823 0.9701 0.9830 0.9803 0.9822 0.9811 0.9795</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 24 1 24 2 24 3 14 4 15 4 47 5 17 5 47 6 21 6 25 7 26 7 27 8 19 8 23 9 11 9 12 9 14 9 28 10 11 10 13 10 15 10 29 11 30 11 31 12 13 12 32 12 33 13 34 13 35 14 16 15 16 16 17 17 18 18 19 18 20 19 21 20 22 20 36 21 37 21 38 22 23 22 39 23 24 25 26 25 40 25 41 26 42 26 43 27 44 27 45 27 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027169346</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.685636683756</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">49.25670 -44.93650 4.32021 23.84207 -24.64714 -0.80507 11.09477 -9.84718 1.24759</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.56824</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.61154</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
