<?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 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 2 3 3 3 3 3 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 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.229001"
                        y3="-4.418265"
                        z3="1.616228"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.872472"
                        y3="1.464524"
                        z3="0.02712"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.206314"
                        y3="-1.291982"
                        z3="0.03166"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.788617"
                        y3="-2.129983"
                        z3="0.818763"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.087173"
                        y3="-3.470794"
                        z3="-0.612576"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.042182"
                        y3="-2.559688"
                        z3="-1.386147"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.359796"
                        y3="-3.829572"
                        z3="-2.74971"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.522144"
                        y3="-0.546046"
                        z3="1.232463"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.120564"
                        y3="0.914934"
                        z3="1.091139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.882224"
                        y3="-3.058399"
                        z3="1.626965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.995441"
                        y3="-0.719283"
                        z3="1.573389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.836237"
                        y3="-2.879068"
                        z3="0.537669"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.09642"
                        y3="-2.006782"
                        z3="-0.18311"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.683933"
                        y3="2.749187"
                        z3="-0.338318"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.12668"
                        y3="-2.26383"
                        z3="1.275403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.370618"
                        y3="-2.730057"
                        z3="3.012651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.485325"
                        y3="3.203619"
                        z3="-1.384598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.76058"
                        y3="3.603597"
                        z3="0.255105"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.368424"
                        y3="4.506196"
                        z3="-1.846857"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.633917"
                        y3="4.91505"
                        z3="-0.203516"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.435585"
                        y3="5.354092"
                        z3="-1.25034"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.151018"
                        y3="-3.27221"
                        z3="-1.555396"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.24286"
                        y3="4.986657"
                        z3="-2.967844"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.348326"
                        y3="5.841391"
                        z3="0.451567"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.921429"
                        y3="-0.952767"
                        z3="2.046007"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.321153"
                        y3="1.445715"
                        z3="2.029033"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.046004"
                        y3="0.985699"
                        z3="0.889366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.830685"
                        y3="-1.199195"
                        z3="-0.755652"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.219487"
                        y3="-1.765424"
                        z3="1.780978"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.647127"
                        y3="-0.392658"
                        z3="0.761839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.253481"
                        y3="-0.140652"
                        z3="2.460855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.898095"
                        y3="-2.40481"
                        z3="2.034057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.899197"
                        y3="-1.19858"
                        z3="1.22634"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.529717"
                        y3="-2.567121"
                        z3="0.309016"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.472279"
                        y3="-3.295536"
                        z3="3.260713"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.134128"
                        y3="-1.67162"
                        z3="3.101147"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.138558"
                        y3="-2.96229"
                        z3="3.751669"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.13089"
                        y3="3.270518"
                        z3="1.070877"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.333821"
                        y3="6.371935"
                        z3="-1.609887"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.171259"
                        y3="4.333958"
                        z3="-3.839189"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.29312"
                        y3="5.005059"
                        z3="-2.670295"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.973749"
                        y3="5.993888"
                        z3="-3.284176"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.024256"
                        y3="6.189708"
                        z3="1.417513"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.538698"
                        y3="6.722402"
                        z3="-0.160664"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.166002"
                        y3="-4.409482"
                        z3="-2.905045"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.674417"
                        y3="-3.74178"
                        z3="-3.479916"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.200623"
                        y3="2.524635"
                        z3="-1.836082"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.303871"
                        y3="5.349678"
                        z3="0.637737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.229,-4.4183,1.6162;-1.8725,1.4645,.0271;-1.2063,-1.292,.0317;.7886,-2.13,.8188;2.0872,-3.4708,-.6126;.0422,-2.5597,-1.3861;1.3598,-3.8296,-2.7497;-1.5221,-.546,1.2325;-1.1206,.9149,1.0911;2.8822,-3.0584,1.627;-2.9954,-.7193,1.5734;1.8362,-2.8791,.5377;-.0964,-2.0068,-.1831;-1.6839,2.7492,-.3383;4.1267,-2.2638,1.2754;2.3706,-2.7301,3.0127;-2.4853,3.2036,-1.3846;-.7606,3.6036,.2551;-2.3684,4.5062,-1.8469;-.6339,4.915,-.2035;-1.4356,5.3541,-1.2503;1.151,-3.2722,-1.5554;-3.2429,4.9867,-2.9678;.3483,5.8414,.4516;-.9214,-.9528,2.046;-1.3212,1.4457,2.029;-.046,.9857,.8894;-1.8307,-1.1992,-.7557;-3.2195,-1.7654,1.781;-3.6471,-.3927,.7618;-3.2535,-.1407,2.4609;4.8981,-2.4048,2.0341;3.8992,-1.1986,1.2263;4.5297,-2.5671,.309;1.4723,-3.2955,3.2607;2.1341,-1.6716,3.1011;3.1386,-2.9623,3.7517;-.1309,3.2705,1.0709;-1.3338,6.3719,-1.6099;-3.1713,4.334,-3.8392;-4.2931,5.0051,-2.6703;-2.9737,5.9939,-3.2842;-.0243,6.1897,1.4175;.5387,6.7224,-.1607;2.166,-4.4095,-2.905;.6744,-3.7418,-3.4799;-3.2006,2.5246,-1.8361;1.3039,5.3497,.6377;</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">1440</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1080</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2038.8284162317 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.455e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.409 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">0.191 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.606 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="3.22900061"
                                 y3="-4.41826527"
                                 z3="1.61622787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.87247191"
                                 y3="1.46452417"
                                 z3="0.02711991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.20631355"
                                 y3="-1.29198239"
                                 z3="0.03165999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.78861659"
                                 y3="-2.1299825"
                                 z3="0.81876307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.08717277"
                                 y3="-3.47079412"
                                 z3="-0.61257584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.04218195"
                                 y3="-2.55968814"
                                 z3="-1.38614662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.35979602"
                                 y3="-3.8295716"
                                 z3="-2.74970963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.52214429"
                                 y3="-0.54604629"
                                 z3="1.23246285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.12056397"
                                 y3="0.91493361"
                                 z3="1.09113926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.88222439"
                                 y3="-3.05839887"
                                 z3="1.62696482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.99544093"
                                 y3="-0.7192829"
                                 z3="1.57338937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.83623682"
                                 y3="-2.87906756"
                                 z3="0.53766916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.09641991"
                                 y3="-2.00678249"
                                 z3="-0.18310958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.68393259"
                                 y3="2.74918707"
                                 z3="-0.33831773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.12667995"
                                 y3="-2.2638299"
                                 z3="1.27540299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.37061827"
                                 y3="-2.73005702"
                                 z3="3.01265086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.48532528"
                                 y3="3.20361881"
                                 z3="-1.38459796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.76058002"
                                 y3="3.60359664"
                                 z3="0.25510467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.36842426"
                                 y3="4.50619552"
                                 z3="-1.84685651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.63391705"
                                 y3="4.91504965"
                                 z3="-0.20351629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.43558518"
                                 y3="5.35409242"
                                 z3="-1.25033975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.15101811"
                                 y3="-3.27220983"
                                 z3="-1.55539628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.24286032"
                                 y3="4.98665686"
                                 z3="-2.9678441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.34832583"
                                 y3="5.84139082"
                                 z3="0.45156661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.92142883"
                                 y3="-0.95276658"
                                 z3="2.04600707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.32115292"
                                 y3="1.44571536"
                                 z3="2.02903324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.04600416"
                                 y3="0.98569927"
                                 z3="0.88936597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.83068537"
                                 y3="-1.1991948"
                                 z3="-0.75565166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.21948675"
                                 y3="-1.76542426"
                                 z3="1.780978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.64712681"
                                 y3="-0.39265797"
                                 z3="0.76183896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.2534815"
                                 y3="-0.14065167"
                                 z3="2.46085468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.89809507"
                                 y3="-2.40481034"
                                 z3="2.03405652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.89919657"
                                 y3="-1.19857989"
                                 z3="1.22633998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.52971696"
                                 y3="-2.56712054"
                                 z3="0.30901568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.4722791"
                                 y3="-3.29553647"
                                 z3="3.26071267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.13412825"
                                 y3="-1.6716204"
                                 z3="3.10114692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.13855793"
                                 y3="-2.96229027"
                                 z3="3.75166948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.13089"
                                 y3="3.27051787"
                                 z3="1.07087691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.33382096"
                                 y3="6.37193477"
                                 z3="-1.60988702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.17125861"
                                 y3="4.3339579"
                                 z3="-3.83918878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.29312022"
                                 y3="5.00505909"
                                 z3="-2.67029532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.97374882"
                                 y3="5.99388782"
                                 z3="-3.28417583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.02425644"
                                 y3="6.18970806"
                                 z3="1.41751251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.53869802"
                                 y3="6.72240233"
                                 z3="-0.16066363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.16600236"
                                 y3="-4.40948241"
                                 z3="-2.90504476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.6744174"
                                 y3="-3.74178046"
                                 z3="-3.47991596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.20062293"
                                 y3="2.52463518"
                                 z3="-1.83608218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.30387114"
                                 y3="5.34967844"
                                 z3="0.6377371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H24FN5O">
                           <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.2132031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.229,-4.4183,1.6162;-1.8725,1.4645,.0271;-1.2063,-1.292,.0317;.7886,-2.13,.8188;2.0872,-3.4708,-.6126;.0422,-2.5597,-1.3861;1.3598,-3.8296,-2.7497;-1.5221,-.546,1.2325;-1.1206,.9149,1.0911;2.8822,-3.0584,1.627;-2.9954,-.7193,1.5734;1.8362,-2.8791,.5377;-.0964,-2.0068,-.1831;-1.6839,2.7492,-.3383;4.1267,-2.2638,1.2754;2.3706,-2.7301,3.0127;-2.4853,3.2036,-1.3846;-.7606,3.6036,.2551;-2.3684,4.5062,-1.8469;-.6339,4.915,-.2035;-1.4356,5.3541,-1.2503;1.151,-3.2722,-1.5554;-3.2429,4.9867,-2.9678;.3483,5.8414,.4516;-.9214,-.9528,2.046;-1.3212,1.4457,2.029;-.046,.9857,.8894;-1.8307,-1.1992,-.7557;-3.2195,-1.7654,1.781;-3.6471,-.3927,.7618;-3.2535,-.1407,2.4609;4.8981,-2.4048,2.0341;3.8992,-1.1986,1.2263;4.5297,-2.5671,.309;1.4723,-3.2955,3.2607;2.1341,-1.6716,3.1011;3.1386,-2.9623,3.7517;-.1309,3.2705,1.0709;-1.3338,6.3719,-1.6099;-3.1713,4.334,-3.8392;-4.2931,5.0051,-2.6703;-2.9737,5.9939,-3.2842;-.0243,6.1897,1.4175;.5387,6.7224,-.1607;2.166,-4.4095,-2.905;.6744,-3.7418,-3.4799;-3.2006,2.5246,-1.8361;1.3039,5.3497,.6377;</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="3.229001"
                        y3="-4.418265"
                        z3="1.616228"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.872472"
                        y3="1.464524"
                        z3="0.02712"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.206314"
                        y3="-1.291982"
                        z3="0.03166"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.788617"
                        y3="-2.129983"
                        z3="0.818763"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.087173"
                        y3="-3.470794"
                        z3="-0.612576"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.042182"
                        y3="-2.559688"
                        z3="-1.386147"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.359796"
                        y3="-3.829572"
                        z3="-2.74971"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.522144"
                        y3="-0.546046"
                        z3="1.232463"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.120564"
                        y3="0.914934"
                        z3="1.091139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.882224"
                        y3="-3.058399"
                        z3="1.626965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.995441"
                        y3="-0.719283"
                        z3="1.573389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.836237"
                        y3="-2.879068"
                        z3="0.537669"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.09642"
                        y3="-2.006782"
                        z3="-0.18311"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.683933"
                        y3="2.749187"
                        z3="-0.338318"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.12668"
                        y3="-2.26383"
                        z3="1.275403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.370618"
                        y3="-2.730057"
                        z3="3.012651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.485325"
                        y3="3.203619"
                        z3="-1.384598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.76058"
                        y3="3.603597"
                        z3="0.255105"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.368424"
                        y3="4.506196"
                        z3="-1.846857"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.633917"
                        y3="4.91505"
                        z3="-0.203516"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.435585"
                        y3="5.354092"
                        z3="-1.25034"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.151018"
                        y3="-3.27221"
                        z3="-1.555396"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.24286"
                        y3="4.986657"
                        z3="-2.967844"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.348326"
                        y3="5.841391"
                        z3="0.451567"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.921429"
                        y3="-0.952767"
                        z3="2.046007"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.321153"
                        y3="1.445715"
                        z3="2.029033"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.046004"
                        y3="0.985699"
                        z3="0.889366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.830685"
                        y3="-1.199195"
                        z3="-0.755652"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.219487"
                        y3="-1.765424"
                        z3="1.780978"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.647127"
                        y3="-0.392658"
                        z3="0.761839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.253481"
                        y3="-0.140652"
                        z3="2.460855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.898095"
                        y3="-2.40481"
                        z3="2.034057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.899197"
                        y3="-1.19858"
                        z3="1.22634"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.529717"
                        y3="-2.567121"
                        z3="0.309016"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.472279"
                        y3="-3.295536"
                        z3="3.260713"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.134128"
                        y3="-1.67162"
                        z3="3.101147"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.138558"
                        y3="-2.96229"
                        z3="3.751669"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.13089"
                        y3="3.270518"
                        z3="1.070877"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.333821"
                        y3="6.371935"
                        z3="-1.609887"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.171259"
                        y3="4.333958"
                        z3="-3.839189"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.29312"
                        y3="5.005059"
                        z3="-2.670295"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.973749"
                        y3="5.993888"
                        z3="-3.284176"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.024256"
                        y3="6.189708"
                        z3="1.417513"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.538698"
                        y3="6.722402"
                        z3="-0.160664"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.166002"
                        y3="-4.409482"
                        z3="-2.905045"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.674417"
                        y3="-3.74178"
                        z3="-3.479916"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.200623"
                        y3="2.524635"
                        z3="-1.836082"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.303871"
                        y3="5.349678"
                        z3="0.637737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.229,-4.4183,1.6162;-1.8725,1.4645,.0271;-1.2063,-1.292,.0317;.7886,-2.13,.8188;2.0872,-3.4708,-.6126;.0422,-2.5597,-1.3861;1.3598,-3.8296,-2.7497;-1.5221,-.546,1.2325;-1.1206,.9149,1.0911;2.8822,-3.0584,1.627;-2.9954,-.7193,1.5734;1.8362,-2.8791,.5377;-.0964,-2.0068,-.1831;-1.6839,2.7492,-.3383;4.1267,-2.2638,1.2754;2.3706,-2.7301,3.0127;-2.4853,3.2036,-1.3846;-.7606,3.6036,.2551;-2.3684,4.5062,-1.8469;-.6339,4.915,-.2035;-1.4356,5.3541,-1.2503;1.151,-3.2722,-1.5554;-3.2429,4.9867,-2.9678;.3483,5.8414,.4516;-.9214,-.9528,2.046;-1.3212,1.4457,2.029;-.046,.9857,.8894;-1.8307,-1.1992,-.7557;-3.2195,-1.7654,1.781;-3.6471,-.3927,.7618;-3.2535,-.1407,2.4609;4.8981,-2.4048,2.0341;3.8992,-1.1986,1.2263;4.5297,-2.5671,.309;1.4723,-3.2955,3.2607;2.1341,-1.6716,3.1011;3.1386,-2.9623,3.7517;-.1309,3.2705,1.0709;-1.3338,6.3719,-1.6099;-3.1713,4.334,-3.8392;-4.2931,5.0051,-2.6703;-2.9737,5.9939,-3.2842;-.0243,6.1897,1.4175;.5387,6.7224,-.1607;2.166,-4.4095,-2.905;.6744,-3.7418,-3.4799;-3.2006,2.5246,-1.8361;1.3039,5.3497,.6377;</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">2779</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2368.0209</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1367.3984</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! (  1.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1111.29759156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2038.82841623</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3150.12600780</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5564.60982608</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2414.48381829</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03179276</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2217.74032576</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1106.44273419</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00438781</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000015043795</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000015043795</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000030087590</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.877345644949</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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19.8499 20.1381 20.2162 20.3527 20.5256 20.6287 20.7651 20.7800 20.9520 21.1048 21.1944 21.3424 21.3900 21.6586 21.7411 21.8805 21.9868 22.2944 22.5961 22.6027 22.7474 22.9142 23.1687 23.2503 23.5085 23.6656 23.8455 24.0372 24.2089 24.3028 24.4075 24.6649 24.9375 24.9716 25.0438 25.1513 25.2655 25.3421 25.4906 25.6665 25.6936 26.0065 26.0552 26.5317 26.6495 26.7811 26.8829 27.0677 27.1681 27.2929 27.3331 27.5300 27.7580 28.0409 28.1308 28.2535 28.2997 28.4252 28.4896 28.5252 28.7122 28.9117 29.0465 29.1590 29.2413 29.3812 29.4233 29.5118 29.7696 29.8059 29.8939 30.1143 30.1767 30.2400 30.4183 30.7460 30.9254 31.0840 31.1304 31.3549 31.3964 31.6074 31.8033 31.9459 32.1656 32.2773 32.3933 32.5307 32.6976 32.8554 33.0929 33.2124 33.4517 33.6046 33.6579 33.7643 33.8824 34.0090 34.2626 34.4086 34.5229 34.5966 34.9531 35.1995 35.2990 35.4381 35.8417 35.8691 36.1873 36.2835 36.5018 36.7224 36.8304 36.9483 37.0452 37.1678 37.3978 37.5831 37.7952 37.8951 38.0526 38.1602 38.1997 38.2982 38.4795 38.7042 38.8681 38.9558 39.1128 39.2250 39.3965 39.5127 39.6650 40.0403 40.0817 40.1534 40.2498 40.2986 40.4446 40.6569 40.7035 40.8810 40.9850 41.2053 41.2510 41.4902 41.5752 41.7130 41.8354 41.9669 42.0873 42.2307 42.3273 42.6047 42.6845 42.7429 43.0059 43.0628 43.1099 43.1879 43.3689 43.5353 43.6039 43.7176 43.8873 43.9666 44.0641 44.1892 44.3361 44.3953 44.5808 44.7777 44.9948 45.1795 45.2047 45.4006 45.7342 45.8339 45.9559 46.1252 46.2022 46.2819 46.5124 46.6039 46.7619 46.9115 46.9455 47.1214 47.2875 47.3090 47.3862 47.6812 47.8497 47.9990 48.1396 48.2918 48.3806 48.5555 48.7691 48.8526 49.1801 49.2121 49.3848 49.5993 49.9555 50.0806 50.3291 50.4548 50.6913 50.8191 51.0317 51.2225 51.4580 51.6387 51.8595 52.2283 52.7071 53.0775 53.6447 54.1395 54.4530 54.5594 54.8417 55.0412 55.2974 55.6244 55.8430 56.2642 56.5112 56.6545 57.0238 57.2607 57.4582 57.6904 57.7281 57.9256 58.6773 58.8550 59.0892 59.8143 60.0672 60.2512 60.3226 60.4983 60.6169 60.7410 61.0306 61.1313 61.5383 61.6483 62.1430 62.2882 62.5706 62.8886 63.0036 63.1489 63.3831 63.6948 63.7609 63.9176 64.2030 64.2910 64.5521 64.9388 65.0310 65.1886 65.6145 66.0058 66.2864 66.4624 66.8480 67.1342 67.4782 67.6041 67.7497 68.2330 68.2858 68.7654 68.9944 69.2932 69.3576 69.5832 69.7946 70.1253 70.5156 70.7953 71.0705 71.1815 71.4912 71.7021 72.0852 72.1947 72.3292 72.3580 72.7332 72.8744 73.1337 73.2639 73.4850 73.9151 73.9663 74.1839 74.4709 75.0072 75.1291 75.3543 75.7378 76.0145 76.2191 76.4848 76.8266 76.8846 77.0601 77.6119 77.7931 78.0185 78.0633 78.4360 78.5560 78.6374 78.6821 78.7741 78.9247 79.0778 79.2671 79.5272 79.6038 79.6666 79.8572 79.9418 80.0691 80.3015 80.4810 80.5271 80.7201 81.0125 81.2538 81.3380 81.4247 81.5558 81.6283 81.8297 81.8659 81.8843 82.1012 82.3854 82.4611 82.4696 82.7754 82.8057 82.9791 83.0646 83.1235 83.2461 83.4445 83.5886 83.6566 83.7454 84.0817 84.1260 84.2456 84.3615 84.4146 84.5162 84.5864 84.7456 85.0362 85.1617 85.2181 85.3863 85.5421 85.5762 85.7496 85.9086 85.9688 86.0953 86.3139 86.5098 86.5528 86.7044 86.8838 86.9098 87.0092 87.0626 87.2638 87.3684 87.4973 87.6671 87.8456 87.9799 88.2221 88.2890 88.3597 88.6598 88.6811 88.8194 88.9729 89.0924 89.1265 89.3245 89.3784 89.4380 89.7124 89.9254 90.1570 90.2825 90.5018 90.8133 90.8990 90.9495 91.2147 91.6348 91.7203 91.9138 92.1958 92.3305 92.4674 92.7110 92.8187 92.9678 93.1215 93.2184 93.2957 93.3946 93.5117 93.6656 93.9881 94.1182 94.2018 94.3658 94.4034 94.5702 94.6224 94.6943 94.8384 94.9606 95.1490 95.2538 95.3598 95.5291 95.6793 95.8284 95.8758 95.9847 96.2123 96.3288 96.6263 96.8576 97.0281 97.1456 97.1542 97.3677 97.5727 97.6635 97.7291 97.9261 98.1101 98.2010 98.2856 98.4455 98.6111 98.8868 99.0498 99.2916 99.3408 99.4571 99.6415 99.6871 99.7959 99.8770 100.1532 100.2138 100.3993 100.5128 100.6040 100.7961 100.9595 101.1027 101.2509 101.5116 101.6267 101.8058 101.8868 102.1393 102.3402 102.6033 102.8295 102.9551 103.0861 103.4214 103.7294 103.7698 104.0285 104.1837 104.2389 104.3784 104.5451 104.7965 104.9992 105.0034 105.1496 105.2718 105.5681 105.6350 105.8441 105.9491 106.3151 106.4185 106.4840 106.8322 106.9976 107.1011 107.4227 107.5752 107.6889 107.9597 108.0939 108.4106 108.5362 108.6292 108.7150 108.9708 109.2243 109.4633 109.4899 109.5570 109.6747 109.7118 110.1326 110.2033 110.3818 110.4815 110.5817 110.7800 110.9299 111.2396 111.4649 111.5046 111.6121 111.6905 111.8628 111.9217 112.0398 112.1129 112.2300 112.2780 112.4373 112.4771 112.7382 113.0529 113.1990 113.3871 113.6324 113.6637 113.8252 114.0203 114.0392 114.1584 114.2326 114.4338 114.5256 114.5813 114.7487 114.9054 114.9747 115.0848 115.4452 115.4912 115.6758 115.7065 115.9407 116.0939 116.1212 116.2009 116.3063 116.4399 116.8314 117.0859 117.1417 117.3633 117.4086 117.5250 117.8270 117.9710 118.0421 118.2856 118.3547 118.4655 118.8223 118.9343 119.0703 119.1846 119.4761 119.6435 119.7642 120.0004 120.1242 120.4311 120.5396 120.7634 121.2551 121.4524 122.0057 122.1380 122.2352 122.4352 122.6080 122.7051 122.7390 122.9165 123.1631 123.1757 123.2829 123.6491 123.8532 123.9957 124.4571 124.7444 124.7931 125.2294 125.3636 125.7798 126.0109 126.2044 126.2223 126.6801 126.8784 127.1718 127.3548 128.0949 128.4481 128.6392 128.7933 129.1712 129.3251 129.4019 129.5957 129.9364 130.1426 130.3191 130.5935 130.8216 130.9441 131.3465 131.4695 131.5766 131.6716 132.2063 132.2892 132.4559 132.4829 132.8031 132.8669 133.0201 133.1874 133.6202 133.6882 133.8562 133.9029 134.1078 134.3206 134.4024 134.7582 135.0062 135.1737 135.6531 135.8294 136.2154 136.2594 136.6601 136.9346 137.0848 137.5038 137.7879 138.0593 138.6482 138.7479 139.1576 139.5302 139.8283 140.0215 140.3792 140.4071 140.6440 140.7648 141.0600 141.2002 141.3825 141.5416 141.6078 141.7524 142.1949 142.3112 142.7975 142.9402 143.1942 143.3679 143.6449 143.8466 144.2368 144.3933 144.4503 144.7331 144.8600 145.0409 145.0829 145.4173 145.9374 145.9854 146.0403 146.1128 146.1854 146.5005 146.7600 146.8384 147.0742 147.1430 147.2113 147.5672 147.9266 148.1612 148.3103 148.4933 148.7805 148.9158 149.0415 149.1931 149.2761 149.6794 149.7574 149.8605 150.0273 150.1053 150.2792 150.3352 150.4592 150.6259 150.7415 151.2424 151.6720 151.7868 152.0306 152.3845 152.6092 153.0126 153.2732 153.3439 153.6568 153.9506 154.1353 154.4579 154.7412 154.9443 155.1902 155.5892 156.0014 156.0526 156.1754 156.3209 156.6360 156.7707 156.8960 157.1907 157.2859 157.4499 157.6895 157.9505 158.0769 158.3708 158.5855 158.8165 158.9125 158.9461 159.2722 159.4222 159.5705 159.7389 159.9406 161.1128 162.3962 162.8971 163.6982 164.4353 164.8302 165.5861 165.8571 167.4229 167.5685 169.2030 169.6438 171.6873 172.2066 174.2806 175.5380 176.7531 180.2695 180.8449 183.1232 185.5679 187.2873 188.8019 189.0363 190.4762 190.8839 191.2164 193.2854 193.4728 194.6027 195.0001 200.2104 200.7213 201.7219 204.7969 208.0790 232.6411 233.3448 245.0989 245.6944 248.6576 619.3321 619.5226 633.0137 633.4939 636.0221 636.6558 637.2241 639.2620 639.8848 641.5679 642.7442 646.6211 646.8407 648.1645 648.2433 649.8214 657.2515 885.8065 885.9884 893.0230 903.1268 910.6440 1216.0936 1567.5663</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 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.270958 -0.331819 -0.207642 -0.440283 -0.417310 -0.438731 -0.252271 0.130354 -0.007016 0.304529 -0.285189 0.216315 0.400583 0.333077 -0.302364 -0.280828 -0.308751 -0.232943 0.041937 -0.020435 -0.244042 0.349539 -0.209918 -0.217775 0.085308 0.114097 0.107311 0.160575 0.101558 0.093807 0.089088 0.103470 0.101796 0.102949 0.103685 0.086308 0.106404 0.121659 0.123062 0.100959 0.102324 0.090400 0.103885 0.092024 0.190771 0.189313 0.122360 0.098826</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 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.2710 8.3318 7.2076 7.4403 7.4173 7.4387 7.2523 5.8696 6.0070 5.6955 6.2852 5.7837 5.5994 5.6669 6.3024 6.2808 6.3088 6.2329 5.9581 6.0204 6.2440 5.6505 6.2099 6.2178 0.9147 0.8859 0.8927 0.8394 0.8984 0.9062 0.9109 0.8965 0.8982 0.8971 0.8963 0.9137 0.8936 0.8783 0.8769 0.8990 0.8977 0.9096 0.8961 0.9080 0.8092 0.8107 0.8776 0.9012</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.2710 -0.3318 -0.2076 -0.4403 -0.4173 -0.4387 -0.2523 0.1304 -0.0070 0.3045 -0.2852 0.2163 0.4006 0.3331 -0.3024 -0.2808 -0.3088 -0.2329 0.0419 -0.0204 -0.2440 0.3495 -0.2099 -0.2178 0.0853 0.1141 0.1073 0.1606 0.1016 0.0938 0.0891 0.1035 0.1018 0.1029 0.1037 0.0863 0.1064 0.1217 0.1231 0.1010 0.1023 0.0904 0.1039 0.0920 0.1908 0.1893 0.1224 0.0988</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">0.9960 2.0704 3.2150 2.9698 3.0114 2.9749 3.2023 3.8867 3.8622 3.8987 3.9546 4.0963 4.2155 3.7894 3.9199 3.9270 4.0288 3.8612 3.7377 3.8179 3.9411 4.3368 3.8953 3.8997 1.0303 0.9939 0.9968 1.0345 1.0066 1.0082 1.0061 1.0056 1.0058 1.0198 1.0124 1.0125 1.0070 1.0203 1.0114 0.9966 0.9949 1.0062 0.9932 1.0044 1.0108 1.0113 1.0193 0.9983</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">0.9960 2.0704 3.2150 2.9698 3.0114 2.9749 3.2023 3.8867 3.8622 3.8987 3.9546 4.0963 4.2155 3.7894 3.9199 3.9270 4.0288 3.8612 3.7377 3.8179 3.9411 4.3368 3.8953 3.8997 1.0303 0.9939 0.9968 1.0345 1.0066 1.0082 1.0061 1.0056 1.0058 1.0198 1.0124 1.0125 1.0070 1.0203 1.0114 0.9966 0.9949 1.0062 0.9932 1.0044 1.0108 1.0113 1.0193 0.9983</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="49">0.9861 0.8913 1.0815 0.8892 1.3064 0.9594 1.5271 1.3161 1.5221 1.3941 1.4511 1.4790 1.2924 0.9552 0.9555 0.9925 0.9538 0.9948 0.9788 0.9623 0.9277 0.9703 0.9652 0.9981 0.9822 0.9915 1.3598 1.3420 0.9915 0.9708 0.9852 0.9948 0.9693 0.9979 1.4459 0.9886 1.3834 0.9697 1.3710 0.9405 1.4402 0.9432 0.9812 0.9856 0.9791 1.0006 0.9745 0.9976 0.9922</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 9 1 8 1 13 2 7 2 12 2 27 3 11 3 12 4 11 4 21 5 12 5 21 6 21 6 44 6 45 7 8 7 10 7 24 8 25 8 26 9 11 9 14 9 15 10 28 10 29 10 30 13 16 13 17 14 31 14 32 14 33 15 34 15 35 15 36 16 18 16 46 17 19 17 37 18 20 18 22 19 20 19 23 20 38 22 39 22 40 22 41 23 42 23 43 23 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.020119448</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1111.317711012975</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-7.46817 6.89268 -0.57549 24.30162 -23.07569 1.22593 4.41280 -4.58243 -0.16963</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.36487</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.46922</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
