<?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="-4.843165"
                        y3="-3.003165"
                        z3="-0.860549"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.906608"
                        y3="-2.123601"
                        z3="1.103943"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.48863"
                        y3="-0.96669"
                        z3="-0.611293"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.016037"
                        y3="-1.611115"
                        z3="1.120149"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.892774"
                        y3="1.559166"
                        z3="-1.802208"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.40782"
                        y3="1.411672"
                        z3="-1.639656"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.087178"
                        y3="1.420344"
                        z3="1.526702"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.682416"
                        y3="3.524052"
                        z3="0.494165"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.904175"
                        y3="-0.347441"
                        z3="0.421427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.387928"
                        y3="-1.43917"
                        z3="0.928811"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.308544"
                        y3="0.19235"
                        z3="-0.487174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.25284"
                        y3="-0.182719"
                        z3="0.990708"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.995401"
                        y3="-2.221626"
                        z3="-0.259959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.645767"
                        y3="-1.1559"
                        z3="-1.163639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.964763"
                        y3="-1.054853"
                        z3="0.595907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.944456"
                        y3="0.615244"
                        z3="-0.913318"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.808719"
                        y3="-0.002919"
                        z3="-0.408643"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.520302"
                        y3="0.452331"
                        z3="-0.867052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.744468"
                        y3="-0.28253"
                        z3="-0.561711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.708887"
                        y3="0.206227"
                        z3="0.322602"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.054221"
                        y3="-1.395435"
                        z3="-1.323106"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.450684"
                        y3="1.394843"
                        z3="1.200994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.30865"
                        y3="-1.97566"
                        z3="-1.213644"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.199524"
                        y3="-1.392413"
                        z3="-0.335024"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.61264"
                        y3="-1.881047"
                        z3="-0.175725"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.33311"
                        y3="2.578834"
                        z3="2.217181"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.573633"
                        y3="3.771589"
                        z3="1.322613"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.865721"
                        y3="4.530465"
                        z3="-0.468802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.387441"
                        y3="-2.019601"
                        z3="1.851428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.027102"
                        y3="0.976247"
                        z3="-0.727349"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.837967"
                        y3="0.605422"
                        z3="1.622356"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.252989"
                        y3="-0.418224"
                        z3="1.359164"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.744597"
                        y3="-2.918507"
                        z3="0.116091"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.248513"
                        y3="-2.818523"
                        z3="-0.785107"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.30107"
                        y3="-1.202643"
                        z3="-2.196889"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.730091"
                        y3="-1.268748"
                        z3="-1.184812"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.327512"
                        y3="-1.807089"
                        z3="-2.012207"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.76701"
                        y3="2.303482"
                        z3="0.670349"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.077141"
                        y3="1.317613"
                        z3="2.098015"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.562846"
                        y3="-2.841311"
                        z3="-1.807877"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.259592"
                        y3="2.312987"
                        z3="2.732092"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.394655"
                        y3="2.859534"
                        z3="2.987942"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.321866"
                        y3="3.99939"
                        z3="0.726327"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.749221"
                        y3="4.647742"
                        z3="1.963641"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.022574"
                        y3="4.592408"
                        z3="-1.167597"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.996254"
                        y3="5.520049"
                        z3="-0.013436"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.766682"
                        y3="4.30145"
                        z3="-1.037086"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.92431"
                        y3="1.750053"
                        z3="-1.983727"/>
               </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 a26" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a21" 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 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" 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:-4.8432,-3.0032,-.8605;-4.9066,-2.1236,1.1039;-5.4886,-.9667,-.6113;1.016,-1.6111,1.1201;2.8928,1.5592,-1.8022;.4078,1.4117,-1.6397;-.0872,1.4203,1.5267;1.6824,3.5241,.4942;-2.9042,-.3474,.4214;3.3879,-1.4392,.9288;4.3085,.1923,-.4872;4.2528,-.1827,.9907;3.9954,-2.2216,-.26;4.6458,-1.1559,-1.1636;1.9648,-1.0549,.5959;2.9445,.6152,-.9133;1.8087,-.0029,-.4086;.5203,.4523,-.8671;-.7445,-.2825,-.5617;-1.7089,.2062,.3226;-1.0542,-1.3954,-1.3231;-1.4507,1.3948,1.201;-2.3087,-1.9757,-1.2136;-3.1995,-1.3924,-.335;-4.6126,-1.881,-.1757;.3331,2.5788,2.2172;.5736,3.7716,1.3226;1.8657,4.5305,-.4688;3.3874,-2.0196,1.8514;5.0271,.9762,-.7273;3.838,.6054,1.6224;5.253,-.4182,1.3592;4.7446,-2.9185,.1161;3.2485,-2.8185,-.7851;4.3011,-1.2026,-2.1969;5.7301,-1.2687,-1.1848;-.3275,-1.8071,-2.0122;-1.767,2.3035,.6703;-2.0771,1.3176,2.098;-2.5628,-2.8413,-1.8079;1.2596,2.313,2.7321;-.3947,2.8595,2.9879;-.3219,3.9994,.7263;.7492,4.6477,1.9636;1.0226,4.5924,-1.1676;1.9963,5.52,-.0134;2.7667,4.3014,-1.0371;1.9243,1.7501,-1.9837;</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">2872.7658387923 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">1.369e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.462 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">0.692 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="-4.84316528"
                                 y3="-3.00316543"
                                 z3="-0.86054925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.90660791"
                                 y3="-2.12360053"
                                 z3="1.10394268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.4886298"
                                 y3="-0.96669012"
                                 z3="-0.61129261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.01603734"
                                 y3="-1.61111492"
                                 z3="1.12014913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.89277401"
                                 y3="1.55916578"
                                 z3="-1.80220828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.40781983"
                                 y3="1.41167168"
                                 z3="-1.63965595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.08717773"
                                 y3="1.42034412"
                                 z3="1.52670192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.68241627"
                                 y3="3.5240524"
                                 z3="0.49416528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.90417527"
                                 y3="-0.34744122"
                                 z3="0.42142659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.38792847"
                                 y3="-1.43917023"
                                 z3="0.92881055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.30854352"
                                 y3="0.19235002"
                                 z3="-0.48717417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.25283979"
                                 y3="-0.18271878"
                                 z3="0.99070816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.99540096"
                                 y3="-2.22162609"
                                 z3="-0.25995856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.64576694"
                                 y3="-1.15589973"
                                 z3="-1.16363901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.96476303"
                                 y3="-1.05485261"
                                 z3="0.59590724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.94445596"
                                 y3="0.61524391"
                                 z3="-0.91331837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.80871905"
                                 y3="-0.00291923"
                                 z3="-0.40864283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.52030177"
                                 y3="0.45233134"
                                 z3="-0.86705238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.74446784"
                                 y3="-0.28252982"
                                 z3="-0.56171117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.70888652"
                                 y3="0.20622693"
                                 z3="0.32260154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.05422068"
                                 y3="-1.39543521"
                                 z3="-1.32310611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.45068421"
                                 y3="1.39484322"
                                 z3="1.20099403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.3086504"
                                 y3="-1.97566026"
                                 z3="-1.21364388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.19952419"
                                 y3="-1.39241302"
                                 z3="-0.33502401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.61264032"
                                 y3="-1.88104676"
                                 z3="-0.17572496">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.33310966"
                                 y3="2.57883446"
                                 z3="2.21718134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.57363318"
                                 y3="3.77158926"
                                 z3="1.32261262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.86572055"
                                 y3="4.53046523"
                                 z3="-0.46880246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.38744149"
                                 y3="-2.01960116"
                                 z3="1.85142836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.02710169"
                                 y3="0.97624746"
                                 z3="-0.72734939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.83796715"
                                 y3="0.60542167"
                                 z3="1.62235577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.25298865"
                                 y3="-0.41822376"
                                 z3="1.35916436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.74459747"
                                 y3="-2.91850669"
                                 z3="0.11609082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.2485133"
                                 y3="-2.81852343"
                                 z3="-0.78510653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.30106987"
                                 y3="-1.20264281"
                                 z3="-2.1968894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.73009067"
                                 y3="-1.26874763"
                                 z3="-1.18481241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.32751154"
                                 y3="-1.80708918"
                                 z3="-2.01220736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.76701035"
                                 y3="2.30348244"
                                 z3="0.67034874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.07714069"
                                 y3="1.31761293"
                                 z3="2.09801496">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.5628459"
                                 y3="-2.84131088"
                                 z3="-1.80787683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.25959213"
                                 y3="2.31298696"
                                 z3="2.73209178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.39465548"
                                 y3="2.85953417"
                                 z3="2.98794168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.32186568"
                                 y3="3.99939031"
                                 z3="0.72632738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.74922114"
                                 y3="4.64774204"
                                 z3="1.96364094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.02257385"
                                 y3="4.59240772"
                                 z3="-1.16759696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.99625374"
                                 y3="5.52004904"
                                 z3="-0.01343637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.76668203"
                                 y3="4.30145007"
                                 z3="-1.03708637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.92431005"
                                 y3="1.75005312"
                                 z3="-1.98372733">
                              <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 a26" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" 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 a20" order="S"/>
                           <bond atomRefs2="a19 a21" 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 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" 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:-4.8432,-3.0032,-.8605;-4.9066,-2.1236,1.1039;-5.4886,-.9667,-.6113;1.016,-1.6111,1.1201;2.8928,1.5592,-1.8022;.4078,1.4117,-1.6397;-.0872,1.4203,1.5267;1.6824,3.5241,.4942;-2.9042,-.3474,.4214;3.3879,-1.4392,.9288;4.3085,.1924,-.4872;4.2528,-.1827,.9907;3.9954,-2.2216,-.26;4.6458,-1.1559,-1.1636;1.9648,-1.0549,.5959;2.9445,.6152,-.9133;1.8087,-.0029,-.4086;.5203,.4523,-.8671;-.7445,-.2825,-.5617;-1.7089,.2062,.3226;-1.0542,-1.3954,-1.3231;-1.4507,1.3948,1.201;-2.3087,-1.9757,-1.2136;-3.1995,-1.3924,-.335;-4.6126,-1.881,-.1757;.3331,2.5788,2.2172;.5736,3.7716,1.3226;1.8657,4.5305,-.4688;3.3874,-2.0196,1.8514;5.0271,.9762,-.7273;3.838,.6054,1.6224;5.253,-.4182,1.3592;4.7446,-2.9185,.1161;3.2485,-2.8185,-.7851;4.3011,-1.2026,-2.1969;5.7301,-1.2687,-1.1848;-.3275,-1.8071,-2.0122;-1.767,2.3035,.6703;-2.0771,1.3176,2.098;-2.5628,-2.8413,-1.8079;1.2596,2.313,2.7321;-.3947,2.8595,2.9879;-.3219,3.9994,.7263;.7492,4.6477,1.9636;1.0226,4.5924,-1.1676;1.9963,5.52,-.0134;2.7667,4.3015,-1.0371;1.9243,1.7501,-1.9837;</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 "1-OCTANOL"</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="-4.843165"
                        y3="-3.003165"
                        z3="-0.860549"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.906608"
                        y3="-2.123601"
                        z3="1.103943"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.48863"
                        y3="-0.96669"
                        z3="-0.611293"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.016037"
                        y3="-1.611115"
                        z3="1.120149"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.892774"
                        y3="1.559166"
                        z3="-1.802208"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.40782"
                        y3="1.411672"
                        z3="-1.639656"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.087178"
                        y3="1.420344"
                        z3="1.526702"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.682416"
                        y3="3.524052"
                        z3="0.494165"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.904175"
                        y3="-0.347441"
                        z3="0.421427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.387928"
                        y3="-1.43917"
                        z3="0.928811"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.308544"
                        y3="0.19235"
                        z3="-0.487174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.25284"
                        y3="-0.182719"
                        z3="0.990708"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.995401"
                        y3="-2.221626"
                        z3="-0.259959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.645767"
                        y3="-1.1559"
                        z3="-1.163639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.964763"
                        y3="-1.054853"
                        z3="0.595907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.944456"
                        y3="0.615244"
                        z3="-0.913318"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.808719"
                        y3="-0.002919"
                        z3="-0.408643"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.520302"
                        y3="0.452331"
                        z3="-0.867052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.744468"
                        y3="-0.28253"
                        z3="-0.561711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.708887"
                        y3="0.206227"
                        z3="0.322602"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.054221"
                        y3="-1.395435"
                        z3="-1.323106"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.450684"
                        y3="1.394843"
                        z3="1.200994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.30865"
                        y3="-1.97566"
                        z3="-1.213644"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.199524"
                        y3="-1.392413"
                        z3="-0.335024"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.61264"
                        y3="-1.881047"
                        z3="-0.175725"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.33311"
                        y3="2.578834"
                        z3="2.217181"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.573633"
                        y3="3.771589"
                        z3="1.322613"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.865721"
                        y3="4.530465"
                        z3="-0.468802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.387441"
                        y3="-2.019601"
                        z3="1.851428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.027102"
                        y3="0.976247"
                        z3="-0.727349"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.837967"
                        y3="0.605422"
                        z3="1.622356"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.252989"
                        y3="-0.418224"
                        z3="1.359164"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.744597"
                        y3="-2.918507"
                        z3="0.116091"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.248513"
                        y3="-2.818523"
                        z3="-0.785107"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.30107"
                        y3="-1.202643"
                        z3="-2.196889"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.730091"
                        y3="-1.268748"
                        z3="-1.184812"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.327512"
                        y3="-1.807089"
                        z3="-2.012207"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.76701"
                        y3="2.303482"
                        z3="0.670349"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.077141"
                        y3="1.317613"
                        z3="2.098015"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.562846"
                        y3="-2.841311"
                        z3="-1.807877"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.259592"
                        y3="2.312987"
                        z3="2.732092"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.394655"
                        y3="2.859534"
                        z3="2.987942"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.321866"
                        y3="3.99939"
                        z3="0.726327"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.749221"
                        y3="4.647742"
                        z3="1.963641"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.022574"
                        y3="4.592408"
                        z3="-1.167597"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.996254"
                        y3="5.520049"
                        z3="-0.013436"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.766682"
                        y3="4.30145"
                        z3="-1.037086"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.92431"
                        y3="1.750053"
                        z3="-1.983727"/>
               </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 a26" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a21" 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 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" 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:-4.8432,-3.0032,-.8605;-4.9066,-2.1236,1.1039;-5.4886,-.9667,-.6113;1.016,-1.6111,1.1201;2.8928,1.5592,-1.8022;.4078,1.4117,-1.6397;-.0872,1.4203,1.5267;1.6824,3.5241,.4942;-2.9042,-.3474,.4214;3.3879,-1.4392,.9288;4.3085,.1923,-.4872;4.2528,-.1827,.9907;3.9954,-2.2216,-.26;4.6458,-1.1559,-1.1636;1.9648,-1.0549,.5959;2.9445,.6152,-.9133;1.8087,-.0029,-.4086;.5203,.4523,-.8671;-.7445,-.2825,-.5617;-1.7089,.2062,.3226;-1.0542,-1.3954,-1.3231;-1.4507,1.3948,1.201;-2.3087,-1.9757,-1.2136;-3.1995,-1.3924,-.335;-4.6126,-1.881,-.1757;.3331,2.5788,2.2172;.5736,3.7716,1.3226;1.8657,4.5305,-.4688;3.3874,-2.0196,1.8514;5.0271,.9762,-.7273;3.838,.6054,1.6224;5.253,-.4182,1.3592;4.7446,-2.9185,.1161;3.2485,-2.8185,-.7851;4.3011,-1.2026,-2.1969;5.7301,-1.2687,-1.1848;-.3275,-1.8071,-2.0122;-1.767,2.3035,.6703;-2.0771,1.3176,2.098;-2.5628,-2.8413,-1.8079;1.2596,2.313,2.7321;-.3947,2.8595,2.9879;-.3219,3.9994,.7263;.7492,4.6477,1.9636;1.0226,4.5924,-1.1676;1.9963,5.52,-.0134;2.7667,4.3014,-1.0371;1.9243,1.7501,-1.9837;</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">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</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 1.6280 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">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</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">2729</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2474.8374</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1396.1291</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">-1466.66280312</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2872.76583879</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4339.42864191</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7725.90352432</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3386.47488241</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03953662</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.52289037</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.86008725</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00397212</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.999913897882</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.999913897882</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">207.999827795764</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.541883024724</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="1148"
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-9.3113 -9.1644 0.4027 0.7319 1.1245 1.3436 3.0568 3.4650 3.6128 3.7908 4.0053 4.3513 4.3900 4.5018 4.5983 4.7759 4.8637 4.9575 5.0477 5.1240 5.1700 5.3335 5.3885 5.6064 5.6578 5.7482 5.9112 6.0113 6.1118 6.3030 6.3890 6.4988 6.6107 6.6800 6.7866 6.8745 6.9587 7.0773 7.1663 7.1811 7.2614 7.4146 7.7012 7.7922 7.9231 8.0821 8.1322 8.2488 8.4812 8.6646 8.7392 8.8974 8.9175 8.9908 9.1006 9.3116 9.3273 9.4585 9.5928 9.7030 9.7849 9.8270 9.9857 10.1569 10.2225 10.4261 10.5306 10.6110 10.7415 10.9842 11.0843 11.1508 11.2065 11.3386 11.4205 11.5144 11.5964 11.7922 11.8922 11.9500 12.0620 12.1794 12.3170 12.4537 12.5465 12.6765 12.7476 12.7801 12.9115 13.0727 13.2244 13.3472 13.3871 13.4738 13.5564 13.7036 13.7870 13.8424 13.9241 14.0106 14.0765 14.1583 14.2060 14.2725 14.2847 14.4462 14.5582 14.6098 14.7425 14.8091 14.9202 14.9931 15.1225 15.1777 15.3779 15.3826 15.5196 15.6207 15.6648 15.7276 15.7610 15.9124 15.9922 16.0602 16.1564 16.2899 16.4658 16.4957 16.6543 16.8154 16.8905 17.0874 17.1959 17.3336 17.4493 17.4653 17.5958 17.8085 18.0378 18.2288 18.2470 18.4363 18.6341 18.9196 18.9819 19.0573 19.3699 19.6961 19.8289 20.0279 20.1971 20.2798 20.3782 20.5327 20.6369 20.7736 21.0950 21.1352 21.3750 21.5155 21.5455 21.7224 21.8015 21.9511 22.0674 22.0967 22.3494 22.6394 22.7587 22.7931 22.9923 23.1219 23.3028 23.3994 23.4371 23.6480 23.8470 24.0133 24.1335 24.1755 24.3036 24.5191 24.5898 24.6110 24.6989 24.9209 25.0018 25.0810 25.1895 25.2433 25.5208 25.5728 25.7664 25.9524 26.1580 26.2789 26.4039 26.5266 26.7216 26.8461 26.9796 27.0756 27.1134 27.1759 27.2874 27.5556 27.5987 27.7147 27.7340 27.7889 28.1484 28.2566 28.3239 28.4350 28.5404 28.7811 28.8729 29.0593 29.1627 29.3254 29.4880 29.6142 29.8114 29.8984 29.9822 30.0961 30.4253 30.6253 30.7613 30.8577 31.1247 31.2007 31.3314 31.4688 31.7310 31.9293 31.9592 32.1156 32.2131 32.3724 32.4512 32.5853 32.6980 32.9399 32.9942 33.0877 33.1312 33.3621 33.5364 33.6258 33.8225 33.8654 34.0434 34.1437 34.2273 34.3061 34.5273 34.7046 34.9243 34.9312 35.1705 35.3570 35.4457 35.4561 35.6921 35.8374 35.9670 36.2729 36.3053 36.3383 36.5315 36.7465 36.8500 37.0748 37.4724 37.6133 37.7537 37.8555 38.0558 38.1030 38.1728 38.4719 38.6313 38.7089 38.9409 39.0820 39.1801 39.4615 39.6718 39.8597 39.9701 40.1208 40.1820 40.4276 40.5453 40.6971 40.7933 40.9133 41.0500 41.3283 41.3978 41.5016 41.6555 41.7826 41.8914 42.0009 42.2072 42.2547 42.3176 42.6265 42.6882 42.9035 42.9167 42.9544 43.0327 43.2521 43.3850 43.5553 43.6064 43.7114 43.9185 44.0708 44.2308 44.3106 44.6130 44.9202 45.1144 45.3413 45.3696 45.6277 45.8481 46.0390 46.1868 46.2226 46.3262 46.6921 46.8071 46.8517 47.1388 47.1917 47.3557 47.5266 47.6706 48.0374 48.1693 48.2415 48.4364 48.7941 49.1568 49.4098 49.5353 49.9050 50.0429 50.1938 50.2901 50.7220 50.7987 50.9733 51.1948 51.4011 51.6938 51.9589 52.0902 52.1332 52.5067 52.5369 52.9147 53.1693 53.4645 53.6338 53.7615 54.2160 54.5299 54.7683 55.1044 55.1813 55.2985 55.5296 56.0141 56.1065 56.3100 56.4196 56.6346 57.0244 57.0494 57.1873 57.3396 57.7840 58.1361 58.2557 58.5963 58.7908 58.8527 59.0029 59.1619 59.3646 59.6649 59.8392 60.1853 60.2625 60.3745 60.4432 60.6509 60.8167 60.8798 61.1640 61.2550 61.6904 61.8380 61.9398 62.3557 62.4830 62.7109 62.7679 62.9737 63.3434 63.4386 63.7058 63.9096 64.0474 64.2770 64.4621 64.7479 65.1508 65.3229 65.4142 65.4739 65.8390 65.8869 66.1429 66.4077 66.6630 66.7525 66.7800 66.9957 67.3352 67.7508 67.8589 68.1167 68.3020 68.4544 68.7588 69.0023 69.4000 69.6573 69.7940 70.1189 70.4585 70.6869 70.8617 71.1286 71.2641 71.5239 71.6548 71.8058 71.9908 72.3251 72.4716 72.5941 72.7346 72.8572 73.0067 73.5171 73.6301 73.8659 74.0287 74.1676 74.2311 74.5261 74.6087 75.1433 75.2707 75.5427 75.5712 75.7462 76.0223 76.0727 76.4578 76.8384 76.9761 77.1988 77.3260 77.4095 77.5450 77.9340 78.0144 78.0736 78.2532 78.3646 78.5072 78.6599 78.7490 78.8572 79.1012 79.3027 79.3747 79.4768 79.8416 79.9688 80.0206 80.1171 80.3296 80.5069 80.6012 80.7519 81.0346 81.3254 81.4000 81.4802 81.7027 82.0198 82.1364 82.2409 82.4611 82.6043 82.7783 82.8092 82.9235 83.0332 83.1720 83.3118 83.5002 83.6406 83.8375 84.0511 84.1386 84.1954 84.3347 84.4168 84.7366 84.8984 85.0710 85.1464 85.2177 85.4829 85.5328 85.7552 86.0647 86.1863 86.2143 86.3877 86.5333 86.5875 86.8296 86.8897 87.0404 87.0717 87.1910 87.3358 87.5178 87.6386 87.7978 87.8066 87.9739 88.1448 88.2547 88.4765 88.4983 88.6318 88.7763 88.8751 88.9771 89.1917 89.2637 89.4073 89.5186 89.8160 89.8635 89.9563 90.0128 90.0375 90.2748 90.3297 90.5442 90.6504 90.7414 90.7681 90.8300 91.2616 91.3759 91.4761 91.5710 91.6650 91.9855 92.0745 92.1973 92.4021 92.4848 92.6905 92.8267 92.9145 93.0320 93.2323 93.3360 93.4364 93.5188 93.6542 94.0259 94.0424 94.1267 94.1944 94.4115 94.4691 94.6433 94.7432 94.8665 95.1509 95.3480 95.4435 95.5324 95.6706 95.7599 95.9918 96.1101 96.1512 96.2787 96.3411 96.4742 96.6474 96.9162 97.0118 97.1546 97.3428 97.5556 97.8583 97.9870 98.2459 98.3672 98.4325 98.6309 98.9021 98.9510 99.0796 99.1690 99.4000 99.6035 99.8108 99.9688 100.1802 100.3317 100.4617 100.5087 100.6792 100.8357 100.9268 101.2227 101.2921 101.5255 101.5685 101.7935 101.9254 102.1058 102.3117 102.5788 102.7664 102.9203 103.1583 103.3686 103.5528 103.6647 103.7973 104.0097 104.1569 104.2381 104.2669 104.4352 104.5544 104.6659 104.9985 105.1226 105.1899 105.4364 105.5974 105.7151 105.9808 106.0647 106.2185 106.3317 106.4445 106.5395 106.8093 106.9300 107.1342 107.1952 107.3686 107.5321 107.6526 107.8862 107.9266 108.0988 108.2451 108.3270 108.6317 108.8557 108.9614 108.9949 109.1127 109.3678 109.3866 109.5504 109.8279 110.0197 110.0251 110.2117 110.4163 110.5516 110.7648 110.8763 111.0344 111.1339 111.2229 111.5570 111.6295 111.7802 111.8614 112.0558 112.1945 112.3845 112.4507 112.6766 112.9214 113.2625 113.3312 113.4161 113.5270 113.8129 114.0599 114.2170 114.5130 114.5500 114.7382 114.9018 115.0305 115.3940 115.4877 115.6989 115.7294 115.8536 116.1151 116.2540 116.4737 116.5661 116.7906 116.8593 117.0970 117.1210 117.3171 117.3662 117.5746 117.6569 117.8488 118.1107 118.3319 118.4259 118.5663 118.8291 118.9527 119.1182 119.2458 119.4134 119.6511 119.7495 119.9996 120.1858 120.3248 120.6527 120.8215 121.0022 121.0330 121.2609 121.4355 121.4984 121.8060 121.9909 122.2060 122.3504 122.6874 122.8245 122.9146 123.0640 123.3262 123.6516 123.9287 124.2575 124.4269 124.5959 124.9842 125.2219 125.3418 125.5083 125.6541 126.1100 126.2823 126.5860 126.7555 126.9333 127.2588 127.2826 127.5505 127.6300 127.9629 128.3072 128.4016 128.5928 128.7697 129.2878 129.5254 129.8909 130.0017 130.5161 130.7993 131.0933 131.2977 131.5642 131.7220 132.2417 132.4285 132.5465 132.7198 132.9203 133.2112 133.4558 133.6350 133.8508 134.0485 134.3510 134.4809 134.4907 134.7866 135.4005 135.5382 135.6650 136.0305 136.2289 136.2959 136.3659 136.4895 136.6776 137.1653 137.2681 137.5981 137.9918 138.4089 138.6672 138.9089 139.1842 139.4981 139.5826 139.7884 140.1375 140.5859 140.7507 140.9337 141.0696 141.2210 141.5488 141.6579 141.7818 142.1052 142.3869 142.5657 142.7109 142.8158 143.0843 143.1966 143.4141 143.5774 144.0287 144.1592 144.4525 144.6399 144.8619 144.9178 145.4386 145.9013 146.0435 146.4022 146.6820 146.8066 147.0610 147.2318 147.4710 147.5061 147.6314 148.0754 148.2727 148.4611 148.5978 148.9113 149.5752 149.6681 149.7470 149.8408 150.1843 150.6128 150.8594 151.0510 151.2070 151.8536 152.4416 152.5444 152.7959 153.1444 153.5173 153.7507 153.9028 154.5188 154.7675 154.9521 155.5273 155.7604 155.8536 156.0112 156.3025 156.5021 156.6303 157.2740 157.3848 157.6705 157.7655 158.0126 158.3320 159.3392 159.5309 159.9302 160.1053 160.6471 161.3951 162.1706 162.7672 163.3380 164.1953 164.7714 165.1926 166.0047 166.3406 166.9540 168.0989 168.6017 169.0849 169.2325 169.6457 171.0691 171.3706 171.9135 174.1957 174.4977 174.8969 175.6691 176.4499 177.5167 177.8788 178.5547 179.9562 180.6181 181.8643 183.0310 184.8344 185.2481 187.4259 187.9174 188.4655 188.5147 188.6399 188.8550 188.8825 189.0073 189.1426 189.1807 189.1988 189.4178 189.4655 189.6588 189.9891 190.4222 190.6808 191.7547 192.2675 192.4382 192.8220 193.2576 193.5401 194.5436 195.3273 195.6549 196.2169 196.7620 197.1565 198.1809 198.4046 201.4841 202.6941 202.9003 203.1562 203.5926 204.7330 205.6189 206.7066 206.7511 207.9110 209.3042 210.2006 212.1542 227.7151 228.6194 228.7896 232.6497 233.1051 235.6201 238.8254 240.9132 241.5862 244.4367 245.9709 247.0413 247.4414 250.0426 251.5571 622.8301 625.7466 627.0008 632.6370 633.8839 634.9464 636.5895 637.5404 637.6654 638.4600 638.4742 638.9763 640.0885 641.6597 643.3564 643.4593 644.6583 645.4713 648.8864 893.0179 1201.9978 1202.3371 1206.0269 1207.6350 1212.0148 1556.9973 1559.1983 1561.3623</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">-0.178218 -0.174426 -0.177407 -0.459255 -0.314120 -0.448268 -0.337507 -0.369242 -0.349648 0.222656 0.224787 -0.263745 -0.224169 -0.213943 0.186712 0.195910 -0.278430 0.398427 0.060668 0.120167 -0.154110 -0.045891 -0.113141 0.094404 0.496618 0.001249 0.020541 -0.126797 0.070849 0.084000 0.095592 0.098210 0.097694 0.094021 0.095459 0.099038 0.151662 0.118930 0.099886 0.150104 0.095881 0.094748 0.082318 0.094306 0.099450 0.103858 0.106711 0.273462</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">9.1782 9.1744 9.1774 8.4593 8.3141 8.4483 8.3375 8.3692 7.3496 5.7773 5.7752 6.2637 6.2242 6.2139 5.8133 5.8041 6.2784 5.6016 5.9393 5.8798 6.1541 6.0459 6.1131 5.9056 5.5034 5.9988 5.9795 6.1268 0.9292 0.9160 0.9044 0.9018 0.9023 0.9060 0.9045 0.9010 0.8483 0.8811 0.9001 0.8499 0.9041 0.9053 0.9177 0.9057 0.9005 0.8961 0.8933 0.7265</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">-0.1782 -0.1744 -0.1774 -0.4593 -0.3141 -0.4483 -0.3375 -0.3692 -0.3496 0.2227 0.2248 -0.2637 -0.2242 -0.2139 0.1867 0.1959 -0.2784 0.3984 0.0607 0.1202 -0.1541 -0.0459 -0.1131 0.0944 0.4966 0.0012 0.0205 -0.1268 0.0708 0.0840 0.0956 0.0982 0.0977 0.0940 0.0955 0.0990 0.1517 0.1189 0.0999 0.1501 0.0959 0.0947 0.0823 0.0943 0.0995 0.1039 0.1067 0.2735</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1241 1.1275 1.1202 2.0260 2.2514 2.0520 1.9738 1.9203 3.1129 3.6847 3.7362 4.0623 3.9436 3.9497 4.0232 3.9536 3.3759 3.7901 3.5913 3.9809 4.0234 4.0184 3.9058 3.8872 4.5122 3.9387 3.8793 3.8987 1.0269 1.0199 1.0198 1.0074 1.0043 1.0109 1.0120 1.0042 1.0004 0.9868 1.0133 1.0045 1.0035 1.0024 0.9943 1.0025 0.9905 0.9940 0.9968 1.0514</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1241 1.1275 1.1202 2.0260 2.2514 2.0520 1.9738 1.9203 3.1129 3.6847 3.7362 4.0623 3.9436 3.9497 4.0232 3.9536 3.3759 3.7901 3.5913 3.9809 4.0234 4.0184 3.9058 3.8872 4.5122 3.9387 3.8793 3.8987 1.0269 1.0199 1.0198 1.0074 1.0043 1.0109 1.0120 1.0042 1.0004 0.9868 1.0133 1.0045 1.0035 1.0024 0.9943 1.0025 0.9905 0.9940 0.9968 1.0514</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="52">1.1324 1.1465 1.1372 1.9076 1.3156 0.8263 1.7420 0.1897 0.1331 0.9668 0.9444 0.9567 0.9383 1.5082 1.4176 0.9122 0.8756 0.9994 0.9917 0.9109 0.8589 0.9971 0.9973 1.0024 0.9948 0.9425 0.9905 0.9989 0.9958 0.9929 0.9736 1.3420 1.1070 0.8717 1.3284 1.3678 0.9991 1.4225 0.9866 0.9877 0.9680 1.3974 0.9708 1.0213 0.9640 0.9843 0.9958 0.9821 0.9725 0.9830 0.9805 0.9819</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 24 1 24 2 24 3 14 4 15 4 47 5 17 5 47 6 17 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">-0.027749399</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.690552516186</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">50.09572 -46.75339 3.34234 24.02178 -22.86880 1.15298 3.74800 -4.40940 -0.66141</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.59695</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.14271</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
