<?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="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="56">1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.107156"
                        y3="-3.070253"
                        z3="-1.567283"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.093353"
                        y3="-0.902005"
                        z3="-1.546314"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.239758"
                        y3="0.404833"
                        z3="0.829264"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.824519"
                        y3="-0.272058"
                        z3="-1.219905"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.510141"
                        y3="-2.013962"
                        z3="0.306686"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.793898"
                        y3="1.22714"
                        z3="0.771013"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.228381"
                        y3="3.291866"
                        z3="2.426844"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.165975"
                        y3="-1.908091"
                        z3="0.440796"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.886168"
                        y3="-3.04116"
                        z3="-0.300819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.651668"
                        y3="-1.975243"
                        z3="0.366278"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.396579"
                        y3="-2.93528"
                        z3="-0.119565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.392936"
                        y3="-4.39307"
                        z3="0.202268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.488067"
                        y3="-0.535392"
                        z3="-0.097561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.882707"
                        y3="-2.012932"
                        z3="1.523664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.994137"
                        y3="-1.943594"
                        z3="-0.857772"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.002749"
                        y3="1.727149"
                        z3="0.348646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.499588"
                        y3="-2.028421"
                        z3="1.460039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.390802"
                        y3="-1.960384"
                        z3="-0.943242"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.136965"
                        y3="-2.000564"
                        z3="0.227688"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.62532"
                        y3="1.806108"
                        z3="-0.264774"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.509244"
                        y3="1.55784"
                        z3="0.52766"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.481169"
                        y3="2.042318"
                        z3="-1.623517"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.750049"
                        y3="1.539834"
                        z3="-0.048613"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.12784"
                        y3="2.592995"
                        z3="1.521396"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.212287"
                        y3="2.022042"
                        z3="-2.187562"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.906091"
                        y3="1.762101"
                        z3="-1.413508"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.318544"
                        y3="-1.992648"
                        z3="-0.775674"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.996453"
                        y3="1.869581"
                        z3="0.671344"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.119856"
                        y3="1.137795"
                        z3="1.034859"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.113586"
                        y3="3.203117"
                        z3="0.298504"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.367585"
                        y3="1.741404"
                        z3="1.013206"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.371348"
                        y3="3.790469"
                        z3="0.272759"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.502354"
                        y3="3.067318"
                        z3="0.624612"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.454198"
                        y3="-1.943281"
                        z3="1.496287"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.65571"
                        y3="-2.966474"
                        z3="-1.368068"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.903887"
                        y3="-3.736391"
                        z3="-0.659428"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.671058"
                        y3="-3.025298"
                        z3="0.934206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.802397"
                        y3="-1.993025"
                        z3="-0.489184"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.562163"
                        y3="-4.50117"
                        z3="1.27652"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.328651"
                        y3="-4.542222"
                        z3="0.017738"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.925756"
                        y3="-5.203505"
                        z3="-0.297534"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.365841"
                        y3="-2.029649"
                        z3="2.492802"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.558452"
                        y3="-1.90229"
                        z3="-1.781409"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.766165"
                        y3="2.037424"
                        z3="-0.371276"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.087853"
                        y3="-2.05738"
                        z3="2.368551"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.837354"
                        y3="-1.932523"
                        z3="-1.925618"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.607402"
                        y3="1.374707"
                        z3="1.5917"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.34892"
                        y3="2.234954"
                        z3="-2.240826"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.093396"
                        y3="2.195233"
                        z3="-3.248925"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.885329"
                        y3="1.736792"
                        z3="-1.873588"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.352601"
                        y3="-1.989183"
                        z3="-0.435686"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.01431"
                        y3="0.107278"
                        z3="1.347949"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.242163"
                        y3="3.788836"
                        z3="0.034515"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.238949"
                        y3="1.166241"
                        z3="1.298823"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.461042"
                        y3="4.82856"
                        z3="-0.020297"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.47814"
                        y3="3.534113"
                        z3="0.601637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23F2NO4">
                  <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.27930639999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.1072,-3.0703,-1.5673;-3.0934,-.902,-1.5463;3.2398,.4048,.8293;3.8245,-.2721,-1.2199;-2.5101,-2.014,.3067;-1.7939,1.2271,.771;3.2284,3.2919,2.4268;3.166,-1.9081,.4408;3.8862,-3.0412,-.3008;1.6517,-1.9752,.3663;5.3966,-2.9353,-.1196;3.3929,-4.3931,.2023;3.4881,-.5354,-.0976;.8827,-2.0129,1.5237;.9941,-1.9436,-.8578;3.0027,1.7271,.3486;-.4996,-2.0284,1.46;-.3908,-1.9604,-.9432;-1.137,-2.0006,.2277;1.6253,1.8061,-.2648;.5092,1.5578,.5277;1.4812,2.0423,-1.6235;-.75,1.5398,-.0486;3.1278,2.593,1.5214;.2123,2.022,-2.1876;-.9061,1.7621,-1.4135;-3.3185,-1.9926,-.7757;-2.9965,1.8696,.6713;-4.1199,1.1378,1.0349;-3.1136,3.2031,.2985;-5.3676,1.7414,1.0132;-4.3713,3.7905,.2728;-5.5024,3.0673,.6246;3.4542,-1.9433,1.4963;3.6557,-2.9665,-1.3681;5.9039,-3.7364,-.6594;5.6711,-3.0253,.9342;5.8024,-1.993,-.4892;3.5622,-4.5012,1.2765;2.3287,-4.5422,.0177;3.9258,-5.2035,-.2975;1.3658,-2.0296,2.4928;1.5585,-1.9023,-1.7814;3.7662,2.0374,-.3713;-1.0879,-2.0574,2.3686;-.8374,-1.9325,-1.9256;.6074,1.3747,1.5917;2.3489,2.235,-2.2408;.0934,2.1952,-3.2489;-1.8853,1.7368,-1.8736;-4.3526,-1.9892,-.4357;-4.0143,.1073,1.3479;-2.2422,3.7888,.0345;-6.2389,1.1662,1.2988;-4.461,4.8286,-.0203;-6.4781,3.5341,.6016;</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">1870</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">236</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1345</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3498.7945841609 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">4.850e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.640 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">1.306 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.971 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="-3.10715631"
                                 y3="-3.07025261"
                                 z3="-1.56728293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.0933525"
                                 y3="-0.90200523"
                                 z3="-1.54631391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.2397575"
                                 y3="0.4048331"
                                 z3="0.82926354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.82451943"
                                 y3="-0.27205825"
                                 z3="-1.21990484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.51014095"
                                 y3="-2.01396175"
                                 z3="0.30668643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.79389846"
                                 y3="1.22714049"
                                 z3="0.77101273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.22838059"
                                 y3="3.29186624"
                                 z3="2.42684406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.16597486"
                                 y3="-1.90809059"
                                 z3="0.4407961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.88616752"
                                 y3="-3.0411598"
                                 z3="-0.30081863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.65166769"
                                 y3="-1.97524286"
                                 z3="0.36627781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.39657894"
                                 y3="-2.93528037"
                                 z3="-0.11956485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.39293551"
                                 y3="-4.39307008"
                                 z3="0.20226756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.48806718"
                                 y3="-0.53539248"
                                 z3="-0.09756084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.88270673"
                                 y3="-2.0129322"
                                 z3="1.52366382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.99413684"
                                 y3="-1.94359429"
                                 z3="-0.85777229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.00274905"
                                 y3="1.72714869"
                                 z3="0.34864555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.49958763"
                                 y3="-2.02842062"
                                 z3="1.46003851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.39080153"
                                 y3="-1.96038422"
                                 z3="-0.94324155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.13696464"
                                 y3="-2.00056415"
                                 z3="0.22768847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.62532019"
                                 y3="1.80610787"
                                 z3="-0.26477402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.50924433"
                                 y3="1.55783981"
                                 z3="0.52766001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.4811685"
                                 y3="2.04231796"
                                 z3="-1.62351734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.75004916"
                                 y3="1.53983375"
                                 z3="-0.04861284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.12783971"
                                 y3="2.59299547"
                                 z3="1.52139556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.21228739"
                                 y3="2.02204237"
                                 z3="-2.18756209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.90609126"
                                 y3="1.76210099"
                                 z3="-1.41350758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.31854405"
                                 y3="-1.99264787"
                                 z3="-0.77567363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.99645338"
                                 y3="1.86958148"
                                 z3="0.67134404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.11985589"
                                 y3="1.13779473"
                                 z3="1.03485859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.11358641"
                                 y3="3.20311713"
                                 z3="0.29850386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.36758517"
                                 y3="1.74140389"
                                 z3="1.01320637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.37134787"
                                 y3="3.79046856"
                                 z3="0.27275919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.50235438"
                                 y3="3.06731809"
                                 z3="0.62461226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.45419823"
                                 y3="-1.94328088"
                                 z3="1.49628734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.65571034"
                                 y3="-2.96647378"
                                 z3="-1.36806757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.90388685"
                                 y3="-3.73639051"
                                 z3="-0.65942788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.67105778"
                                 y3="-3.02529799"
                                 z3="0.93420614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.80239739"
                                 y3="-1.99302535"
                                 z3="-0.48918385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.56216263"
                                 y3="-4.50117044"
                                 z3="1.27651968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.32865055"
                                 y3="-4.54222166"
                                 z3="0.01773825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.92575562"
                                 y3="-5.20350471"
                                 z3="-0.29753364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.3658412"
                                 y3="-2.02964892"
                                 z3="2.49280198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.55845213"
                                 y3="-1.90229007"
                                 z3="-1.78140931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.76616492"
                                 y3="2.03742378"
                                 z3="-0.37127583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.08785299"
                                 y3="-2.05738037"
                                 z3="2.3685506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.83735416"
                                 y3="-1.93252339"
                                 z3="-1.925618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.60740157"
                                 y3="1.37470736"
                                 z3="1.59169971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.34892016"
                                 y3="2.23495416"
                                 z3="-2.24082612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.09339622"
                                 y3="2.1952332"
                                 z3="-3.2489246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.88532852"
                                 y3="1.73679219"
                                 z3="-1.8735878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.3526015"
                                 y3="-1.98918273"
                                 z3="-0.43568582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.01430972"
                                 y3="0.10727802"
                                 z3="1.34794924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.24216316"
                                 y3="3.78883586"
                                 z3="0.03451467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.23894852"
                                 y3="1.16624101"
                                 z3="1.29882326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.46104202"
                                 y3="4.82855988"
                                 z3="-0.02029662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.47813998"
                                 y3="3.53411298"
                                 z3="0.60163652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C26H23F2NO4">
                           <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.27930639999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.1072,-3.0703,-1.5673;-3.0934,-.902,-1.5463;3.2398,.4048,.8293;3.8245,-.2721,-1.2199;-2.5101,-2.014,.3067;-1.7939,1.2271,.771;3.2284,3.2919,2.4268;3.166,-1.9081,.4408;3.8862,-3.0412,-.3008;1.6517,-1.9752,.3663;5.3966,-2.9353,-.1196;3.3929,-4.3931,.2023;3.4881,-.5354,-.0976;.8827,-2.0129,1.5237;.9941,-1.9436,-.8578;3.0027,1.7271,.3486;-.4996,-2.0284,1.46;-.3908,-1.9604,-.9432;-1.137,-2.0006,.2277;1.6253,1.8061,-.2648;.5092,1.5578,.5277;1.4812,2.0423,-1.6235;-.75,1.5398,-.0486;3.1278,2.593,1.5214;.2123,2.022,-2.1876;-.9061,1.7621,-1.4135;-3.3185,-1.9926,-.7757;-2.9965,1.8696,.6713;-4.1199,1.1378,1.0349;-3.1136,3.2031,.2985;-5.3676,1.7414,1.0132;-4.3713,3.7905,.2728;-5.5024,3.0673,.6246;3.4542,-1.9433,1.4963;3.6557,-2.9665,-1.3681;5.9039,-3.7364,-.6594;5.6711,-3.0253,.9342;5.8024,-1.993,-.4892;3.5622,-4.5012,1.2765;2.3287,-4.5422,.0177;3.9258,-5.2035,-.2975;1.3658,-2.0296,2.4928;1.5585,-1.9023,-1.7814;3.7662,2.0374,-.3713;-1.0879,-2.0574,2.3686;-.8374,-1.9325,-1.9256;.6074,1.3747,1.5917;2.3489,2.235,-2.2408;.0934,2.1952,-3.2489;-1.8853,1.7368,-1.8736;-4.3526,-1.9892,-.4357;-4.0143,.1073,1.3479;-2.2422,3.7888,.0345;-6.2389,1.1662,1.2988;-4.461,4.8286,-.0203;-6.4781,3.5341,.6016;</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">
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                        z3="-1.567283"/>
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                        y3="-0.902005"
                        z3="-1.546314"/>
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                        x3="3.239758"
                        y3="0.404833"
                        z3="0.829264"/>
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                        y3="-0.272058"
                        z3="-1.219905"/>
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                        id="a5"
                        x3="-2.510141"
                        y3="-2.013962"
                        z3="0.306686"/>
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                        id="a6"
                        x3="-1.793898"
                        y3="1.22714"
                        z3="0.771013"/>
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                        id="a7"
                        x3="3.228381"
                        y3="3.291866"
                        z3="2.426844"/>
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                        id="a8"
                        x3="3.165975"
                        y3="-1.908091"
                        z3="0.440796"/>
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                        x3="3.886168"
                        y3="-3.04116"
                        z3="-0.300819"/>
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                        id="a10"
                        x3="1.651668"
                        y3="-1.975243"
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                        id="a11"
                        x3="5.396579"
                        y3="-2.93528"
                        z3="-0.119565"/>
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                        id="a12"
                        x3="3.392936"
                        y3="-4.39307"
                        z3="0.202268"/>
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                        id="a13"
                        x3="3.488067"
                        y3="-0.535392"
                        z3="-0.097561"/>
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                        id="a14"
                        x3="0.882707"
                        y3="-2.012932"
                        z3="1.523664"/>
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                        id="a15"
                        x3="0.994137"
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                        id="a16"
                        x3="3.002749"
                        y3="1.727149"
                        z3="0.348646"/>
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                        id="a17"
                        x3="-0.499588"
                        y3="-2.028421"
                        z3="1.460039"/>
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                        id="a18"
                        x3="-0.390802"
                        y3="-1.960384"
                        z3="-0.943242"/>
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                        id="a19"
                        x3="-1.136965"
                        y3="-2.000564"
                        z3="0.227688"/>
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                        id="a20"
                        x3="1.62532"
                        y3="1.806108"
                        z3="-0.264774"/>
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                        id="a21"
                        x3="0.509244"
                        y3="1.55784"
                        z3="0.52766"/>
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                        id="a22"
                        x3="1.481169"
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                        z3="-1.623517"/>
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                        id="a23"
                        x3="-0.750049"
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                        z3="-0.048613"/>
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                        x3="3.12784"
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                        x3="-0.906091"
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                        z3="-1.413508"/>
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                        x3="-4.119856"
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                        z3="1.034859"/>
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                        x3="-5.502354"
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                        z3="0.624612"/>
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                        x3="5.903887"
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                        x3="5.671058"
                        y3="-3.025298"
                        z3="0.934206"/>
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                        id="a38"
                        x3="5.802397"
                        y3="-1.993025"
                        z3="-0.489184"/>
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                        id="a39"
                        x3="3.562163"
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                        x3="2.328651"
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                        z3="0.017738"/>
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                        id="a41"
                        x3="3.925756"
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                        id="a42"
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                        y3="-2.029649"
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                        z3="-1.781409"/>
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                        z3="1.5917"/>
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                        id="a48"
                        x3="2.34892"
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                        z3="-2.240826"/>
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                        z3="-1.873588"/>
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                        id="a52"
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                        z3="1.347949"/>
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                        x3="-2.242163"
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                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23F2NO4">
                  <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.27930639999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.1072,-3.0703,-1.5673;-3.0934,-.902,-1.5463;3.2398,.4048,.8293;3.8245,-.2721,-1.2199;-2.5101,-2.014,.3067;-1.7939,1.2271,.771;3.2284,3.2919,2.4268;3.166,-1.9081,.4408;3.8862,-3.0412,-.3008;1.6517,-1.9752,.3663;5.3966,-2.9353,-.1196;3.3929,-4.3931,.2023;3.4881,-.5354,-.0976;.8827,-2.0129,1.5237;.9941,-1.9436,-.8578;3.0027,1.7271,.3486;-.4996,-2.0284,1.46;-.3908,-1.9604,-.9432;-1.137,-2.0006,.2277;1.6253,1.8061,-.2648;.5092,1.5578,.5277;1.4812,2.0423,-1.6235;-.75,1.5398,-.0486;3.1278,2.593,1.5214;.2123,2.022,-2.1876;-.9061,1.7621,-1.4135;-3.3185,-1.9926,-.7757;-2.9965,1.8696,.6713;-4.1199,1.1378,1.0349;-3.1136,3.2031,.2985;-5.3676,1.7414,1.0132;-4.3713,3.7905,.2728;-5.5024,3.0673,.6246;3.4542,-1.9433,1.4963;3.6557,-2.9665,-1.3681;5.9039,-3.7364,-.6594;5.6711,-3.0253,.9342;5.8024,-1.993,-.4892;3.5622,-4.5012,1.2765;2.3287,-4.5422,.0177;3.9258,-5.2035,-.2975;1.3658,-2.0296,2.4928;1.5585,-1.9023,-1.7814;3.7662,2.0374,-.3713;-1.0879,-2.0574,2.3686;-.8374,-1.9325,-1.9256;.6074,1.3747,1.5917;2.3489,2.235,-2.2408;.0934,2.1952,-3.2489;-1.8853,1.7368,-1.8736;-4.3526,-1.9892,-.4357;-4.0143,.1073,1.3479;-2.2422,3.7888,.0345;-6.2389,1.1662,1.2988;-4.461,4.8286,-.0203;-6.4781,3.5341,.6016;</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">3275</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3030.0127</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1692.1226</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1560.11773715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3498.79458416</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5058.91232132</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9089.75507678</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4030.84275546</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03507995</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3113.76828923</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1553.65055208</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00416257</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">118.000348029976</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">118.000348029976</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">236.000696059952</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.821357003986</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1345">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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150.2218 150.2735 150.3521 150.6494 151.0342 151.1739 151.6391 151.6691 151.8161 152.2714 152.6616 152.8773 153.2860 153.4688 153.7507 154.7289 154.8415 155.1190 155.2786 155.3455 155.9096 156.2341 156.5898 156.6856 156.7665 157.2899 157.3941 157.4874 157.5722 157.7696 157.9635 158.7222 159.0794 159.3386 159.4654 159.8292 159.8463 160.1353 160.2829 160.5210 160.6611 160.8443 161.8496 162.1741 162.3341 163.1723 163.6661 164.2184 164.7057 165.0365 165.7703 166.9909 167.4669 168.4172 169.2044 170.6447 171.7037 172.3211 172.3968 173.1351 174.1692 174.6154 174.7805 176.5224 178.2406 178.5337 179.4546 180.1917 181.1714 181.7839 183.7339 185.7266 186.7115 187.1860 187.3694 187.9021 188.3305 188.6130 189.0038 189.1057 189.5667 189.7071 189.7287 190.3941 190.8347 190.9737 192.5411 192.9203 192.9607 193.9892 194.5033 195.7650 196.2579 196.5845 198.4118 201.5845 202.2591 203.0887 203.3215 204.7431 205.0118 205.7139 206.4500 206.8242 207.4517 208.0980 229.0957 230.2025 233.0747 235.3079 239.7471 243.5077 245.4650 246.6921 248.5709 249.7340 619.1385 622.3638 625.4995 630.9164 631.3983 631.7649 632.3378 633.5452 634.1738 634.5665 634.8594 635.0777 635.3085 636.6428 636.9942 637.1337 637.2374 638.3720 639.2579 642.8653 643.5631 646.4608 648.7549 657.5893 658.1622 658.2892 876.5390 1202.4480 1212.2829 1214.3729 1217.7332 1555.5287 1564.9334</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="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="56">-0.214382 -0.211065 -0.278527 -0.414713 -0.306265 -0.317808 -0.085604 0.128120 0.061633 -0.034853 -0.291410 -0.311806 0.317092 -0.154742 -0.234967 0.418997 -0.191538 -0.167080 0.289195 0.069345 -0.315027 -0.180416 0.297115 -0.240676 -0.113083 -0.212379 0.436132 0.318884 -0.281751 -0.210980 -0.119234 -0.150445 -0.187127 0.098123 0.045508 0.092842 0.088280 0.093919 0.089628 0.098225 0.097383 0.135833 0.139555 0.138193 0.141085 0.128502 0.132875 0.144586 0.159812 0.150621 0.135369 0.153029 0.154063 0.157011 0.158204 0.156723</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="56">9.2144 9.2111 8.2785 8.4147 8.3063 8.3178 7.0856 5.8719 5.9384 6.0349 6.2914 6.3118 5.6829 6.1547 6.2350 5.5810 6.1915 6.1671 5.7108 5.9307 6.3150 6.1804 5.7029 6.2407 6.1131 6.2124 5.5639 5.6811 6.2818 6.2110 6.1192 6.1504 6.1871 0.9019 0.9545 0.9072 0.9117 0.9061 0.9104 0.9018 0.9026 0.8642 0.8604 0.8618 0.8589 0.8715 0.8671 0.8554 0.8402 0.8494 0.8646 0.8470 0.8459 0.8430 0.8418 0.8433</array>
                     <array dataType="xsd:double" dictRef="o:za" size="56">9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="56">-0.2144 -0.2111 -0.2785 -0.4147 -0.3063 -0.3178 -0.0856 0.1281 0.0616 -0.0349 -0.2914 -0.3118 0.3171 -0.1547 -0.2350 0.4190 -0.1915 -0.1671 0.2892 0.0693 -0.3150 -0.1804 0.2971 -0.2407 -0.1131 -0.2124 0.4361 0.3189 -0.2818 -0.2110 -0.1192 -0.1504 -0.1871 0.0981 0.0455 0.0928 0.0883 0.0939 0.0896 0.0982 0.0974 0.1358 0.1396 0.1382 0.1411 0.1285 0.1329 0.1446 0.1598 0.1506 0.1354 0.1530 0.1541 0.1570 0.1582 0.1567</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.0730 1.0635 2.1490 2.0834 2.1080 2.0350 3.1126 3.6712 3.8107 3.4942 3.9243 3.9498 4.2891 3.9532 3.9922 3.7355 3.9718 3.9314 3.6533 3.5398 4.0963 3.9605 3.6312 4.0838 3.9104 3.9317 4.2198 3.6863 3.9746 3.9208 3.9078 3.8977 3.9166 1.0372 1.0262 1.0045 1.0020 1.0136 1.0020 1.0004 1.0045 1.0036 1.0190 1.0146 1.0065 1.0348 1.0286 1.0081 0.9892 1.0070 0.9751 1.0134 0.9994 0.9912 0.9907 0.9906</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.0730 1.0635 2.1490 2.0834 2.1080 2.0350 3.1126 3.6712 3.8107 3.4942 3.9243 3.9498 4.2891 3.9532 3.9922 3.7355 3.9718 3.9314 3.6533 3.5398 4.0963 3.9605 3.6312 4.0838 3.9104 3.9317 4.2198 3.6863 3.9746 3.9208 3.9078 3.8977 3.9166 1.0372 1.0262 1.0045 1.0020 1.0136 1.0020 1.0004 1.0045 1.0036 1.0190 1.0146 1.0065 1.0348 1.0286 1.0081 0.9892 1.0070 0.9751 1.0134 0.9994 0.9912 0.9907 0.9906</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="56">-0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 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="58">1.0599 1.0341 1.1897 0.8574 1.9412 0.9339 1.1097 0.8764 0.9813 3.0582 0.9539 0.7900 0.9398 1.0198 0.9291 0.9315 0.9888 1.3147 1.3177 0.9989 0.9884 0.9924 0.9891 0.9898 0.9999 1.4756 1.0067 1.4705 0.9924 0.8989 0.9317 0.9808 1.3489 1.0059 1.3215 0.9797 1.3444 1.3460 1.4314 0.9801 1.4351 0.9885 1.3244 1.4376 0.9788 0.9816 0.9721 1.3544 1.3536 1.4496 0.9679 1.4197 0.9762 1.4060 0.9786 1.4211 0.9776 0.9838</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="58">0 26 1 26 2 12 2 15 3 12 4 18 4 26 5 22 5 27 6 23 7 8 7 9 7 12 7 33 8 10 8 11 8 34 9 13 9 14 10 35 10 36 10 37 11 38 11 39 11 40 13 16 13 41 14 17 14 42 15 19 15 23 15 43 16 18 16 44 17 18 17 45 19 20 19 21 20 22 20 46 21 24 21 47 22 25 24 25 24 48 25 49 26 50 27 28 27 29 28 30 28 51 29 31 29 52 30 32 30 53 31 32 31 54 32 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.036843244</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1560.154580398396</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">17.99511 -19.02638 -1.03127 -9.46269 8.56377 -0.89892 1.40998 -2.24891 -0.83893</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.60480</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.07908</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
