<?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="-3.651725"
                        y3="-4.040393"
                        z3="0.132435"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.845341"
                        y3="-2.327328"
                        z3="-0.424453"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.670975"
                        y3="0.508437"
                        z3="1.054472"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.018988"
                        y3="0.077518"
                        z3="-0.669757"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.723961"
                        y3="-2.250559"
                        z3="-0.80958"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.563998"
                        y3="2.276936"
                        z3="-1.261437"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.290956"
                        y3="3.056938"
                        z3="3.127728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.799892"
                        y3="-1.737796"
                        z3="0.396732"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.673465"
                        y3="-2.773968"
                        z3="-0.343837"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.318618"
                        y3="-1.850032"
                        z3="0.104831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.490481"
                        y3="-4.150801"
                        z3="0.285956"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.433194"
                        y3="-2.854303"
                        z3="-1.846473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.251471"
                        y3="-0.314818"
                        z3="0.165509"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.744881"
                        y3="-1.268086"
                        z3="-1.025748"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.490663"
                        y3="-2.572213"
                        z3="0.953549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.857572"
                        y3="1.90257"
                        z3="0.85393"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.605399"
                        y3="-1.400765"
                        z3="-1.293282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.863248"
                        y3="-2.739675"
                        z3="0.689266"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.40851"
                        y3="-2.145596"
                        z3="-0.439318"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.947386"
                        y3="2.434878"
                        z3="-0.22781"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.601061"
                        y3="2.088561"
                        z3="-0.208364"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.456339"
                        y3="3.258432"
                        z3="-1.219887"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.24196"
                        y3="2.597036"
                        z3="-1.185488"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.537839"
                        y3="2.528297"
                        z3="2.138707"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.602139"
                        y3="3.749216"
                        z3="-2.19781"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.255285"
                        y3="3.429017"
                        z3="-2.182169"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.652906"
                        y3="-2.685976"
                        z3="0.078649"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.314778"
                        y3="2.063588"
                        z3="-0.137052"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.138808"
                        y3="2.790802"
                        z3="1.034436"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.32624"
                        y3="1.117823"
                        z3="-0.237509"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.969314"
                        y3="2.540774"
                        z3="2.117344"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.160479"
                        y3="0.892948"
                        z3="0.848091"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.980014"
                        y3="1.593014"
                        z3="2.032831"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.931954"
                        y3="-1.916708"
                        z3="1.470056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.713926"
                        y3="-2.475727"
                        z3="-0.17988"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.159663"
                        y3="-4.875333"
                        z3="-0.180857"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.471618"
                        y3="-4.522931"
                        z3="0.159013"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.712771"
                        y3="-4.140826"
                        z3="1.354704"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.443275"
                        y3="-3.253277"
                        z3="-2.075063"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.531001"
                        y3="-1.891752"
                        z3="-2.347315"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.162923"
                        y3="-3.528418"
                        z3="-2.298786"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.348657"
                        y3="-0.694168"
                        z3="-1.718157"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.902497"
                        y3="-3.029693"
                        z3="1.84467"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.901193"
                        y3="2.139893"
                        z3="0.623715"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.034445"
                        y3="-0.934879"
                        z3="-2.171318"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.450388"
                        y3="-3.340075"
                        z3="1.370946"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.217273"
                        y3="1.433229"
                        z3="0.563982"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.507748"
                        y3="3.515608"
                        z3="-1.230442"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.987566"
                        y3="4.391678"
                        z3="-2.978401"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.41226"
                        y3="3.816083"
                        z3="-2.941905"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.53838"
                        y3="-2.288164"
                        z3="1.08995"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.36625"
                        y3="3.545017"
                        z3="1.114573"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.466497"
                        y3="0.575966"
                        z3="-1.164263"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.82467"
                        y3="3.10139"
                        z3="3.031824"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.955663"
                        y3="0.163899"
                        z3="0.764949"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.626609"
                        y3="1.407006"
                        z3="2.880196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a13" 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 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" 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 a18" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a24" 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 a49" order="S"/>
                  <bond atomRefs2="a25 a26" 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 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a33" 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:-3.6517,-4.0404,.1324;-4.8453,-2.3273,-.4245;2.671,.5084,1.0545;4.019,.0775,-.6698;-2.724,-2.2506,-.8096;-1.564,2.2769,-1.2614;2.291,3.0569,3.1277;2.7999,-1.7378,.3967;3.6735,-2.774,-.3438;1.3186,-1.85,.1048;3.4905,-4.1508,.286;3.4332,-2.8543,-1.8465;3.2515,-.3148,.1655;.7449,-1.2681,-1.0257;.4907,-2.5722,.9535;2.8576,1.9026,.8539;-.6054,-1.4008,-1.2933;-.8632,-2.7397,.6893;-1.4085,-2.1456,-.4393;1.9474,2.4349,-.2278;.6011,2.0886,-.2084;2.4563,3.2584,-1.2199;-.242,2.597,-1.1855;2.5378,2.5283,2.1387;1.6021,3.7492,-2.1978;.2553,3.429,-2.1822;-3.6529,-2.686,.0786;-2.3148,2.0636,-.1371;-2.1388,2.7908,1.0344;-3.3262,1.1178,-.2375;-2.9693,2.5408,2.1173;-4.1605,.8929,.8481;-3.98,1.593,2.0328;2.932,-1.9167,1.4701;4.7139,-2.4757,-.1799;4.1597,-4.8753,-.1809;2.4716,-4.5229,.159;3.7128,-4.1408,1.3547;2.4433,-3.2533,-2.0751;3.531,-1.8918,-2.3473;4.1629,-3.5284,-2.2988;1.3487,-.6942,-1.7182;.9025,-3.0297,1.8447;3.9012,2.1399,.6237;-1.0344,-.9349,-2.1713;-1.4504,-3.3401,1.3709;.2173,1.4332,.564;3.5077,3.5156,-1.2304;1.9876,4.3917,-2.9784;-.4123,3.8161,-2.9419;-3.5384,-2.2882,1.0899;-1.3662,3.545,1.1146;-3.4665,.576,-1.1643;-2.8247,3.1014,3.0318;-4.9557,.1639,.7649;-4.6266,1.407,2.8802;</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">3454.9466370693 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">5.313e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.940 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.970 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.934 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="-3.65172499"
                                 y3="-4.04039319"
                                 z3="0.13243535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.84534118"
                                 y3="-2.32732799"
                                 z3="-0.42445338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.67097505"
                                 y3="0.50843735"
                                 z3="1.05447215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.01898843"
                                 y3="0.07751782"
                                 z3="-0.66975656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.72396051"
                                 y3="-2.25055883"
                                 z3="-0.80957987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.5639977"
                                 y3="2.27693619"
                                 z3="-1.26143743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.29095627"
                                 y3="3.05693837"
                                 z3="3.1277278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.79989196"
                                 y3="-1.73779568"
                                 z3="0.39673214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.6734647"
                                 y3="-2.77396843"
                                 z3="-0.34383665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.31861818"
                                 y3="-1.85003151"
                                 z3="0.1048315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.49048148"
                                 y3="-4.15080064"
                                 z3="0.28595584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.43319377"
                                 y3="-2.85430331"
                                 z3="-1.84647271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.25147145"
                                 y3="-0.31481848"
                                 z3="0.16550914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.74488056"
                                 y3="-1.2680857"
                                 z3="-1.02574763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.49066339"
                                 y3="-2.57221337"
                                 z3="0.95354899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.85757195"
                                 y3="1.90256955"
                                 z3="0.85392997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.60539864"
                                 y3="-1.40076531"
                                 z3="-1.29328227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.86324842"
                                 y3="-2.73967514"
                                 z3="0.68926627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.40851007"
                                 y3="-2.14559567"
                                 z3="-0.43931769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.94738591"
                                 y3="2.43487846"
                                 z3="-0.2278103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.60106122"
                                 y3="2.08856076"
                                 z3="-0.20836354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.45633935"
                                 y3="3.25843213"
                                 z3="-1.21988664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.24196001"
                                 y3="2.59703581"
                                 z3="-1.18548812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.53783944"
                                 y3="2.52829659"
                                 z3="2.13870729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.6021391"
                                 y3="3.74921637"
                                 z3="-2.19780951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.25528531"
                                 y3="3.42901669"
                                 z3="-2.18216906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.65290588"
                                 y3="-2.68597618"
                                 z3="0.07864862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.31477836"
                                 y3="2.06358822"
                                 z3="-0.13705151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.13880785"
                                 y3="2.7908017"
                                 z3="1.03443605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.32623996"
                                 y3="1.11782323"
                                 z3="-0.23750927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.96931443"
                                 y3="2.54077393"
                                 z3="2.1173436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.16047936"
                                 y3="0.89294769"
                                 z3="0.84809066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.98001379"
                                 y3="1.59301366"
                                 z3="2.03283126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.93195425"
                                 y3="-1.91670779"
                                 z3="1.47005565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.71392607"
                                 y3="-2.47572721"
                                 z3="-0.17988016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.1596627"
                                 y3="-4.87533251"
                                 z3="-0.18085749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.47161799"
                                 y3="-4.52293072"
                                 z3="0.15901328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.712771"
                                 y3="-4.14082557"
                                 z3="1.35470389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.44327483"
                                 y3="-3.25327706"
                                 z3="-2.07506253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.5310011"
                                 y3="-1.89175175"
                                 z3="-2.34731527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.1629231"
                                 y3="-3.52841777"
                                 z3="-2.29878552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.34865693"
                                 y3="-0.69416818"
                                 z3="-1.71815666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.9024969"
                                 y3="-3.02969298"
                                 z3="1.84467043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.9011926"
                                 y3="2.13989273"
                                 z3="0.62371549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.03444464"
                                 y3="-0.93487926"
                                 z3="-2.17131842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.45038756"
                                 y3="-3.34007463"
                                 z3="1.37094561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.21727336"
                                 y3="1.43322904"
                                 z3="0.56398187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.50774826"
                                 y3="3.51560812"
                                 z3="-1.23044155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.98756553"
                                 y3="4.39167823"
                                 z3="-2.97840065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.41225994"
                                 y3="3.81608305"
                                 z3="-2.94190485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.53837958"
                                 y3="-2.28816432"
                                 z3="1.08995025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.36625026"
                                 y3="3.54501672"
                                 z3="1.11457275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.46649671"
                                 y3="0.57596571"
                                 z3="-1.16426347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.82467043"
                                 y3="3.10139031"
                                 z3="3.03182372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.95566275"
                                 y3="0.16389859"
                                 z3="0.76494867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.62660912"
                                 y3="1.4070063"
                                 z3="2.88019639">
                              <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 a16" order="S"/>
                           <bond atomRefs2="a3 a13" 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 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" 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 a18" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a24" 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 a49" order="S"/>
                           <bond atomRefs2="a25 a26" 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 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a33" 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:-3.6517,-4.0404,.1324;-4.8453,-2.3273,-.4245;2.671,.5084,1.0545;4.019,.0775,-.6698;-2.724,-2.2506,-.8096;-1.564,2.2769,-1.2614;2.291,3.0569,3.1277;2.7999,-1.7378,.3967;3.6735,-2.774,-.3438;1.3186,-1.85,.1048;3.4905,-4.1508,.286;3.4332,-2.8543,-1.8465;3.2515,-.3148,.1655;.7449,-1.2681,-1.0257;.4907,-2.5722,.9535;2.8576,1.9026,.8539;-.6054,-1.4008,-1.2933;-.8632,-2.7397,.6893;-1.4085,-2.1456,-.4393;1.9474,2.4349,-.2278;.6011,2.0886,-.2084;2.4563,3.2584,-1.2199;-.242,2.597,-1.1855;2.5378,2.5283,2.1387;1.6021,3.7492,-2.1978;.2553,3.429,-2.1822;-3.6529,-2.686,.0786;-2.3148,2.0636,-.1371;-2.1388,2.7908,1.0344;-3.3262,1.1178,-.2375;-2.9693,2.5408,2.1173;-4.1605,.8929,.8481;-3.98,1.593,2.0328;2.932,-1.9167,1.4701;4.7139,-2.4757,-.1799;4.1597,-4.8753,-.1809;2.4716,-4.5229,.159;3.7128,-4.1408,1.3547;2.4433,-3.2533,-2.0751;3.531,-1.8918,-2.3473;4.1629,-3.5284,-2.2988;1.3487,-.6942,-1.7182;.9025,-3.0297,1.8447;3.9012,2.1399,.6237;-1.0344,-.9349,-2.1713;-1.4504,-3.3401,1.3709;.2173,1.4332,.564;3.5077,3.5156,-1.2304;1.9876,4.3917,-2.9784;-.4123,3.8161,-2.9419;-3.5384,-2.2882,1.09;-1.3663,3.545,1.1146;-3.4665,.576,-1.1643;-2.8247,3.1014,3.0318;-4.9557,.1639,.7649;-4.6266,1.407,2.8802;</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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                        y3="-2.327328"
                        z3="-0.424453"/>
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                        x3="2.670975"
                        y3="0.508437"
                        z3="1.054472"/>
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                        x3="4.018988"
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                        z3="-0.669757"/>
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                        x3="-2.723961"
                        y3="-2.250559"
                        z3="-0.80958"/>
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                        id="a6"
                        x3="-1.563998"
                        y3="2.276936"
                        z3="-1.261437"/>
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                        id="a7"
                        x3="2.290956"
                        y3="3.056938"
                        z3="3.127728"/>
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                        id="a8"
                        x3="2.799892"
                        y3="-1.737796"
                        z3="0.396732"/>
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                        id="a9"
                        x3="3.673465"
                        y3="-2.773968"
                        z3="-0.343837"/>
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                        id="a10"
                        x3="1.318618"
                        y3="-1.850032"
                        z3="0.104831"/>
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                        id="a11"
                        x3="3.490481"
                        y3="-4.150801"
                        z3="0.285956"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.433194"
                        y3="-2.854303"
                        z3="-1.846473"/>
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                        id="a13"
                        x3="3.251471"
                        y3="-0.314818"
                        z3="0.165509"/>
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                        id="a14"
                        x3="0.744881"
                        y3="-1.268086"
                        z3="-1.025748"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.490663"
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                        z3="0.953549"/>
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                        id="a16"
                        x3="2.857572"
                        y3="1.90257"
                        z3="0.85393"/>
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                        id="a17"
                        x3="-0.605399"
                        y3="-1.400765"
                        z3="-1.293282"/>
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                        id="a18"
                        x3="-0.863248"
                        y3="-2.739675"
                        z3="0.689266"/>
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                        id="a19"
                        x3="-1.40851"
                        y3="-2.145596"
                        z3="-0.439318"/>
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                        id="a20"
                        x3="1.947386"
                        y3="2.434878"
                        z3="-0.22781"/>
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                        id="a21"
                        x3="0.601061"
                        y3="2.088561"
                        z3="-0.208364"/>
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                        id="a22"
                        x3="2.456339"
                        y3="3.258432"
                        z3="-1.219887"/>
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                        id="a23"
                        x3="-0.24196"
                        y3="2.597036"
                        z3="-1.185488"/>
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                        id="a24"
                        x3="2.537839"
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                        z3="2.138707"/>
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                        x3="0.255285"
                        y3="3.429017"
                        z3="-2.182169"/>
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                        id="a27"
                        x3="-3.652906"
                        y3="-2.685976"
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                        id="a28"
                        x3="-2.314778"
                        y3="2.063588"
                        z3="-0.137052"/>
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                        x3="-2.138808"
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                        z3="1.034436"/>
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                        z3="-0.237509"/>
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                        id="a33"
                        x3="-3.980014"
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                        z3="2.032831"/>
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                        x3="2.931954"
                        y3="-1.916708"
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                        x3="4.159663"
                        y3="-4.875333"
                        z3="-0.180857"/>
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                        id="a37"
                        x3="2.471618"
                        y3="-4.522931"
                        z3="0.159013"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.712771"
                        y3="-4.140826"
                        z3="1.354704"/>
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                        id="a39"
                        x3="2.443275"
                        y3="-3.253277"
                        z3="-2.075063"/>
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                        id="a40"
                        x3="3.531001"
                        y3="-1.891752"
                        z3="-2.347315"/>
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                        id="a41"
                        x3="4.162923"
                        y3="-3.528418"
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                        id="a42"
                        x3="1.348657"
                        y3="-0.694168"
                        z3="-1.718157"/>
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                        id="a43"
                        x3="0.902497"
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                        z3="1.84467"/>
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                        id="a44"
                        x3="3.901193"
                        y3="2.139893"
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                        x3="-1.450388"
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                        z3="1.370946"/>
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                        y3="1.433229"
                        z3="0.563982"/>
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                        id="a48"
                        x3="3.507748"
                        y3="3.515608"
                        z3="-1.230442"/>
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                        id="a49"
                        x3="1.987566"
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                        z3="-2.978401"/>
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                        id="a50"
                        x3="-0.41226"
                        y3="3.816083"
                        z3="-2.941905"/>
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                        id="a51"
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                        id="a52"
                        x3="-1.36625"
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                        z3="1.114573"/>
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                        id="a53"
                        x3="-3.466497"
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                        z3="-1.164263"/>
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                        id="a54"
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                        z3="3.031824"/>
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                        id="a55"
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                        id="a56"
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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 a18" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a24" 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 a49" order="S"/>
                  <bond atomRefs2="a25 a26" 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 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a33" 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:-3.6517,-4.0404,.1324;-4.8453,-2.3273,-.4245;2.671,.5084,1.0545;4.019,.0775,-.6698;-2.724,-2.2506,-.8096;-1.564,2.2769,-1.2614;2.291,3.0569,3.1277;2.7999,-1.7378,.3967;3.6735,-2.774,-.3438;1.3186,-1.85,.1048;3.4905,-4.1508,.286;3.4332,-2.8543,-1.8465;3.2515,-.3148,.1655;.7449,-1.2681,-1.0257;.4907,-2.5722,.9535;2.8576,1.9026,.8539;-.6054,-1.4008,-1.2933;-.8632,-2.7397,.6893;-1.4085,-2.1456,-.4393;1.9474,2.4349,-.2278;.6011,2.0886,-.2084;2.4563,3.2584,-1.2199;-.242,2.597,-1.1855;2.5378,2.5283,2.1387;1.6021,3.7492,-2.1978;.2553,3.429,-2.1822;-3.6529,-2.686,.0786;-2.3148,2.0636,-.1371;-2.1388,2.7908,1.0344;-3.3262,1.1178,-.2375;-2.9693,2.5408,2.1173;-4.1605,.8929,.8481;-3.98,1.593,2.0328;2.932,-1.9167,1.4701;4.7139,-2.4757,-.1799;4.1597,-4.8753,-.1809;2.4716,-4.5229,.159;3.7128,-4.1408,1.3547;2.4433,-3.2533,-2.0751;3.531,-1.8918,-2.3473;4.1629,-3.5284,-2.2988;1.3487,-.6942,-1.7182;.9025,-3.0297,1.8447;3.9012,2.1399,.6237;-1.0344,-.9349,-2.1713;-1.4504,-3.3401,1.3709;.2173,1.4332,.564;3.5077,3.5156,-1.2304;1.9876,4.3917,-2.9784;-.4123,3.8161,-2.9419;-3.5384,-2.2882,1.0899;-1.3662,3.545,1.1146;-3.4665,.576,-1.1643;-2.8247,3.1014,3.0318;-4.9557,.1639,.7649;-4.6266,1.407,2.8802;</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">3307</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3031.1056</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1709.5688</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! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1560.11853829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3454.94663707</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5015.06517536</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9000.79625065</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3985.73107528</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03583046</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3113.75182422</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1553.63328592</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00417425</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">117.999983821819</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">117.999983821819</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">235.999967643639</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.818465794101</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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149.7896 150.0069 150.3710 150.5684 150.7979 151.0902 151.3655 151.5974 151.9793 152.4275 152.5269 152.7028 152.9794 153.2922 153.4710 153.9068 154.6018 154.8253 155.2001 155.4512 155.7327 156.1000 156.1737 156.3486 156.4956 156.9552 157.1349 157.3043 157.4055 157.6914 158.0704 158.2831 158.3991 159.0997 159.2558 159.6541 160.2252 160.4433 160.8884 160.9867 161.1632 161.6601 161.7045 162.4518 162.7963 163.0390 163.2008 164.3173 164.5262 164.9386 166.8115 166.9105 167.7719 168.4232 169.2750 170.1250 171.5134 172.1206 172.9559 173.0144 174.0355 174.5280 174.9044 175.7495 178.0113 178.3564 178.3778 179.2039 180.9756 181.9427 185.7521 186.0027 186.4786 186.5696 186.9535 187.8093 188.1409 188.7867 188.8946 188.9674 189.2487 189.4473 189.5348 189.6538 191.0336 191.2950 192.0083 192.5134 193.2458 193.6812 195.2603 196.0899 196.1705 196.9063 198.2376 199.7705 202.8132 203.1872 203.8132 204.0768 204.6852 204.8886 206.8247 207.1657 207.5621 208.3095 228.8714 230.5553 232.8618 234.4230 240.0653 242.8914 245.8620 246.0863 247.7956 248.5136 619.0442 621.4749 623.0630 630.8367 631.0411 631.9359 632.6732 633.8841 634.2431 634.5916 634.8957 635.2347 635.8305 636.3965 636.9205 637.0274 637.3474 637.9427 639.3392 641.1848 643.1613 646.9609 649.7790 657.4477 658.0011 658.3581 876.5570 1201.7023 1211.8737 1213.9567 1216.6383 1557.7093 1560.2321</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">-0.209848 -0.199502 -0.280247 -0.412528 -0.273069 -0.326751 -0.086840 0.124088 0.081003 0.039132 -0.326968 -0.315724 0.335828 -0.242948 -0.248124 0.410041 -0.198680 -0.127652 0.244659 0.058340 -0.273840 -0.201211 0.304527 -0.232846 -0.106597 -0.253657 0.380600 0.335078 -0.218867 -0.274348 -0.137216 -0.118569 -0.191227 0.099353 0.048523 0.100870 0.088955 0.096943 0.084777 0.097155 0.105515 0.144271 0.146894 0.141908 0.147114 0.138988 0.150671 0.145569 0.159120 0.147405 0.127096 0.154871 0.142156 0.159336 0.158877 0.157600</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">9.2098 9.1995 8.2802 8.4125 8.2731 8.3268 7.0868 5.8759 5.9190 5.9609 6.3270 6.3157 5.6642 6.2429 6.2481 5.5900 6.1987 6.1277 5.7553 5.9417 6.2738 6.2012 5.6955 6.2328 6.1066 6.2537 5.6194 5.6649 6.2189 6.2743 6.1372 6.1186 6.1912 0.9006 0.9515 0.8991 0.9110 0.9031 0.9152 0.9028 0.8945 0.8557 0.8531 0.8581 0.8529 0.8610 0.8493 0.8544 0.8409 0.8526 0.8729 0.8451 0.8578 0.8407 0.8411 0.8424</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">-0.2098 -0.1995 -0.2802 -0.4125 -0.2731 -0.3268 -0.0868 0.1241 0.0810 0.0391 -0.3270 -0.3157 0.3358 -0.2429 -0.2481 0.4100 -0.1987 -0.1277 0.2447 0.0583 -0.2738 -0.2012 0.3045 -0.2328 -0.1066 -0.2537 0.3806 0.3351 -0.2189 -0.2743 -0.1372 -0.1186 -0.1912 0.0994 0.0485 0.1009 0.0890 0.0969 0.0848 0.0972 0.1055 0.1443 0.1469 0.1419 0.1471 0.1390 0.1507 0.1456 0.1591 0.1474 0.1271 0.1549 0.1422 0.1593 0.1589 0.1576</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.0591 1.0712 2.1310 2.0843 2.0543 2.0719 3.1111 3.7337 3.8260 3.4807 3.9423 3.9358 4.2600 3.9187 4.0380 3.7386 3.9353 3.8944 3.8186 3.5665 3.9530 3.9810 3.6756 4.0858 3.8916 4.0410 4.2470 3.6570 3.9188 3.9623 3.8948 3.8360 3.9375 1.0330 1.0224 1.0050 1.0000 1.0020 0.9971 1.0152 1.0049 1.0033 0.9996 1.0183 1.0071 1.0134 1.0061 1.0027 0.9890 1.0060 0.9743 0.9986 1.0203 0.9897 0.9977 0.9913</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.0591 1.0712 2.1310 2.0843 2.0543 2.0719 3.1111 3.7337 3.8260 3.4807 3.9423 3.9358 4.2600 3.9187 4.0380 3.7386 3.9353 3.8944 3.8186 3.5665 3.9530 3.9810 3.6756 4.0858 3.8916 4.0410 4.2470 3.6570 3.9188 3.9623 3.8948 3.8360 3.9375 1.0330 1.0224 1.0050 1.0000 1.0020 0.9971 1.0152 1.0049 1.0033 0.9996 1.0183 1.0071 1.0134 1.0061 1.0027 0.9890 1.0060 0.9743 0.9986 1.0203 0.9897 0.9977 0.9913</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">1.0594 1.0868 1.1769 0.8422 1.9445 0.9690 1.0669 0.9482 0.9438 3.0533 0.9133 0.8317 0.9930 1.0111 0.9127 0.9271 1.0215 1.2571 1.3590 0.9974 0.9879 0.9958 0.9767 1.0014 0.9941 1.4688 1.0093 1.4643 0.9883 0.8768 0.9437 0.9833 1.3550 0.9963 1.3788 0.9611 1.3185 1.3870 1.3559 0.9716 1.4231 0.9811 1.3878 1.4437 0.9813 0.9829 0.9820 1.3477 1.3620 1.4199 0.9739 1.4067 0.9821 1.4236 0.9772 1.4099 0.9766 0.9829</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">-0.035515690</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1560.154053984067</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">23.44008 -22.71087 0.72921 -5.94127 5.47913 -0.46214 -2.48480 2.53421 0.04941</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.86473</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.19796</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
