<?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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="7.32248"
                        y3="-1.870958"
                        z3="1.879186"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.760318"
                        y3="-0.634464"
                        z3="0.204032"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.808557"
                        y3="-0.353315"
                        z3="2.102414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.409361"
                        y3="2.701201"
                        z3="-0.258993"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.823334"
                        y3="-0.858741"
                        z3="-1.754391"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.155794"
                        y3="4.483772"
                        z3="-1.411602"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.409042"
                        y3="-2.226236"
                        z3="0.968648"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.861399"
                        y3="3.117117"
                        z3="-1.939712"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.127779"
                        y3="-0.95379"
                        z3="0.62505"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.290642"
                        y3="0.3316"
                        z3="-0.277421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.911531"
                        y3="-0.892092"
                        z3="0.049328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.228766"
                        y3="1.450136"
                        z3="0.660012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.758681"
                        y3="0.150134"
                        z3="0.919166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.012374"
                        y3="1.50094"
                        z3="0.037693"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.011946"
                        y3="0.321502"
                        z3="-0.871862"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.008146"
                        y3="-2.118252"
                        z3="-0.839055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.245293"
                        y3="-2.098802"
                        z3="-0.25296"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.40129"
                        y3="-0.870443"
                        z3="-1.136595"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.090382"
                        y3="-0.019558"
                        z3="1.597325"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.984276"
                        y3="2.688714"
                        z3="1.036085"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.320652"
                        y3="-3.406505"
                        z3="-1.176391"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.939783"
                        y3="-0.098436"
                        z3="3.11604"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.92711"
                        y3="-1.173514"
                        z3="-1.027646"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.070487"
                        y3="-1.500493"
                        z3="-1.748214"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.954293"
                        y3="-1.177845"
                        z3="0.36102"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.91088"
                        y3="3.411531"
                        z3="-1.281456"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.238625"
                        y3="-1.825172"
                        z3="-1.084379"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.126622"
                        y3="-1.509825"
                        z3="1.023264"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.25925"
                        y3="-1.830969"
                        z3="0.300561"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.531061"
                        y3="5.389085"
                        z3="-2.442859"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.304421"
                        y3="-1.278534"
                        z3="1.27951"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.504501"
                        y3="1.244984"
                        z3="-1.117181"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.75481"
                        y3="-3.022521"
                        z3="-0.009338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.776158"
                        y3="0.784969"
                        z3="1.326461"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.530168"
                        y3="-0.947445"
                        z3="1.232038"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.325762"
                        y3="3.546975"
                        z3="1.158129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.723976"
                        y3="2.94434"
                        z3="0.275366"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.511817"
                        y3="2.561229"
                        z3="1.97944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.558291"
                        y3="-3.575346"
                        z3="-0.551711"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.994644"
                        y3="-4.248421"
                        z3="-1.029684"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.015333"
                        y3="-3.422445"
                        z3="-2.213654"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.289739"
                        y3="-0.928461"
                        z3="3.390289"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.505716"
                        y3="0.812105"
                        z3="3.531825"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.905967"
                        y3="-0.253748"
                        z3="3.595981"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.036506"
                        y3="-1.500861"
                        z3="-2.829276"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.073281"
                        y3="-0.923786"
                        z3="0.934721"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.123528"
                        y3="-2.094265"
                        z3="-1.64477"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.147469"
                        y3="-1.528685"
                        z3="2.104211"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.497219"
                        y3="4.915985"
                        z3="-3.424112"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.806273"
                        y3="6.196918"
                        z3="-2.403922"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.531513"
                        y3="5.78955"
                        z3="-2.279093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C22H20F3NO5">
                  <atomArray count="22 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.2343095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H20F3NO5/c1-5-17-13(3)20(30-21(27)28-4)16-11-19(12(2)10-18(16)26-17)29-14-6-8-15(9-7-14)31-22(23,24)25/h6-11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:7.3225,-1.871,1.8792;6.7603,-.6345,.204;5.8086,-.3533,2.1024;-2.4094,2.7012,-.259;.8233,-.8587,-1.7544;-2.1558,4.4838,-1.4116;5.409,-2.2262,.9686;-3.8614,3.1171,-1.9397;-4.1278,-.9538,.625;-2.2906,.3316,-.2774;-2.9115,-.8921,.0493;-4.2288,1.4501,.66;-4.7587,.1501,.9192;-3.0124,1.5009,.0377;-1.0119,.3215,-.8719;-1.0081,-2.1183,-.8391;-2.2453,-2.0988,-.253;-.4013,-.8704,-1.1366;-6.0904,-.0196,1.5973;-4.9843,2.6887,1.0361;-.3207,-3.4065,-1.1764;-5.9398,-.0984,3.116;1.9271,-1.1735,-1.0276;3.0705,-1.5005,-1.7482;1.9543,-1.1778,.361;-2.9109,3.4115,-1.2815;4.2386,-1.8252,-1.0844;3.1266,-1.5098,1.0233;4.2592,-1.831,.3006;-2.5311,5.3891,-2.4429;6.3044,-1.2785,1.2795;-.5045,1.245,-1.1172;-2.7548,-3.0225,-.0093;-6.7762,.785,1.3265;-6.5302,-.9474,1.232;-4.3258,3.547,1.1581;-5.724,2.9443,.2754;-5.5118,2.5612,1.9794;.5583,-3.5753,-.5517;-.9946,-4.2484,-1.0297;.0153,-3.4224,-2.2137;-5.2897,-.9285,3.3903;-5.5057,.8121,3.5318;-6.906,-.2537,3.596;3.0365,-1.5009,-2.8293;1.0733,-.9238,.9347;5.1235,-2.0943,-1.6448;3.1475,-1.5287,2.1042;-2.4972,4.916,-3.4241;-1.8063,6.1969,-2.4039;-3.5315,5.7896,-2.2791;</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">1739</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">226</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1241</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3013.6633136418 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.595e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.377 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">0.331 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.717 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="7.32248049"
                                 y3="-1.8709581"
                                 z3="1.87918556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.76031772"
                                 y3="-0.63446421"
                                 z3="0.20403168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.80855745"
                                 y3="-0.35331454"
                                 z3="2.10241397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.40936059"
                                 y3="2.70120064"
                                 z3="-0.25899303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.82333429"
                                 y3="-0.85874099"
                                 z3="-1.75439061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.15579442"
                                 y3="4.4837721"
                                 z3="-1.41160246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.40904151"
                                 y3="-2.22623574"
                                 z3="0.96864755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.86139941"
                                 y3="3.11711728"
                                 z3="-1.93971161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.12777943"
                                 y3="-0.95378972"
                                 z3="0.62505028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.29064157"
                                 y3="0.33160038"
                                 z3="-0.27742081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.91153076"
                                 y3="-0.89209165"
                                 z3="0.04932791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.22876615"
                                 y3="1.45013628"
                                 z3="0.66001204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.75868055"
                                 y3="0.1501341"
                                 z3="0.91916556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.01237409"
                                 y3="1.50094028"
                                 z3="0.03769274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.01194642"
                                 y3="0.32150236"
                                 z3="-0.87186208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.00814631"
                                 y3="-2.11825191"
                                 z3="-0.83905486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.24529251"
                                 y3="-2.09880182"
                                 z3="-0.25295991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.40129025"
                                 y3="-0.87044301"
                                 z3="-1.13659537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.09038215"
                                 y3="-0.01955843"
                                 z3="1.59732462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.98427598"
                                 y3="2.68871409"
                                 z3="1.03608547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.32065179"
                                 y3="-3.40650535"
                                 z3="-1.17639137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.93978348"
                                 y3="-0.09843627"
                                 z3="3.1160396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.92710973"
                                 y3="-1.17351422"
                                 z3="-1.02764581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.07048748"
                                 y3="-1.50049259"
                                 z3="-1.74821416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.95429333"
                                 y3="-1.17784458"
                                 z3="0.36102014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.91088026"
                                 y3="3.41153069"
                                 z3="-1.28145626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.23862467"
                                 y3="-1.82517178"
                                 z3="-1.08437908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.1266223"
                                 y3="-1.50982506"
                                 z3="1.02326438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.25924955"
                                 y3="-1.83096855"
                                 z3="0.30056079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.53106112"
                                 y3="5.38908515"
                                 z3="-2.44285913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.30442064"
                                 y3="-1.27853413"
                                 z3="1.27950966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.50450063"
                                 y3="1.24498373"
                                 z3="-1.11718135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.75481039"
                                 y3="-3.0225205"
                                 z3="-0.00933828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.77615809"
                                 y3="0.78496853"
                                 z3="1.32646118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.53016834"
                                 y3="-0.94744472"
                                 z3="1.23203759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.32576205"
                                 y3="3.54697452"
                                 z3="1.1581285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.72397571"
                                 y3="2.94434019"
                                 z3="0.27536567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.51181747"
                                 y3="2.56122861"
                                 z3="1.97943956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.55829114"
                                 y3="-3.57534632"
                                 z3="-0.55171146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.99464356"
                                 y3="-4.24842054"
                                 z3="-1.02968404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.01533301"
                                 y3="-3.42244527"
                                 z3="-2.2136538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.28973902"
                                 y3="-0.92846109"
                                 z3="3.3902886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.50571648"
                                 y3="0.81210518"
                                 z3="3.53182535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.90596735"
                                 y3="-0.25374791"
                                 z3="3.59598086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.03650597"
                                 y3="-1.5008614"
                                 z3="-2.82927647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.07328101"
                                 y3="-0.92378645"
                                 z3="0.93472084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.1235284"
                                 y3="-2.09426456"
                                 z3="-1.64477011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.14746872"
                                 y3="-1.52868502"
                                 z3="2.10421056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.49721867"
                                 y3="4.91598459"
                                 z3="-3.42411202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.8062732"
                                 y3="6.19691775"
                                 z3="-2.40392207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.53151256"
                                 y3="5.78955019"
                                 z3="-2.27909311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C22H20F3NO5">
                           <atomArray count="22 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.2343095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H20F3NO5/c1-5-17-13(3)20(30-21(27)28-4)16-11-19(12(2)10-18(16)26-17)29-14-6-8-15(9-7-14)31-22(23,24)25/h6-11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:7.3225,-1.871,1.8792;6.7603,-.6345,.204;5.8086,-.3533,2.1024;-2.4094,2.7012,-.259;.8233,-.8587,-1.7544;-2.1558,4.4838,-1.4116;5.409,-2.2262,.9686;-3.8614,3.1171,-1.9397;-4.1278,-.9538,.6251;-2.2906,.3316,-.2774;-2.9115,-.8921,.0493;-4.2288,1.4501,.66;-4.7587,.1501,.9192;-3.0124,1.5009,.0377;-1.0119,.3215,-.8719;-1.0081,-2.1183,-.8391;-2.2453,-2.0988,-.253;-.4013,-.8704,-1.1366;-6.0904,-.0196,1.5973;-4.9843,2.6887,1.0361;-.3207,-3.4065,-1.1764;-5.9398,-.0984,3.116;1.9271,-1.1735,-1.0276;3.0705,-1.5005,-1.7482;1.9543,-1.1778,.361;-2.9109,3.4115,-1.2815;4.2386,-1.8252,-1.0844;3.1266,-1.5098,1.0233;4.2592,-1.831,.3006;-2.5311,5.3891,-2.4429;6.3044,-1.2785,1.2795;-.5045,1.245,-1.1172;-2.7548,-3.0225,-.0093;-6.7762,.785,1.3265;-6.5302,-.9474,1.232;-4.3258,3.547,1.1581;-5.724,2.9443,.2754;-5.5118,2.5612,1.9794;.5583,-3.5753,-.5517;-.9946,-4.2484,-1.0297;.0153,-3.4224,-2.2137;-5.2897,-.9285,3.3903;-5.5057,.8121,3.5318;-6.906,-.2537,3.596;3.0365,-1.5009,-2.8293;1.0733,-.9238,.9347;5.1235,-2.0943,-1.6448;3.1475,-1.5287,2.1042;-2.4972,4.916,-3.4241;-1.8063,6.1969,-2.4039;-3.5315,5.7896,-2.2791;</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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="7.32248"
                        y3="-1.870958"
                        z3="1.879186"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.760318"
                        y3="-0.634464"
                        z3="0.204032"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.808557"
                        y3="-0.353315"
                        z3="2.102414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.409361"
                        y3="2.701201"
                        z3="-0.258993"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.823334"
                        y3="-0.858741"
                        z3="-1.754391"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.155794"
                        y3="4.483772"
                        z3="-1.411602"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.409042"
                        y3="-2.226236"
                        z3="0.968648"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.861399"
                        y3="3.117117"
                        z3="-1.939712"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.127779"
                        y3="-0.95379"
                        z3="0.62505"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.290642"
                        y3="0.3316"
                        z3="-0.277421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.911531"
                        y3="-0.892092"
                        z3="0.049328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.228766"
                        y3="1.450136"
                        z3="0.660012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.758681"
                        y3="0.150134"
                        z3="0.919166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.012374"
                        y3="1.50094"
                        z3="0.037693"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.011946"
                        y3="0.321502"
                        z3="-0.871862"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.008146"
                        y3="-2.118252"
                        z3="-0.839055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.245293"
                        y3="-2.098802"
                        z3="-0.25296"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.40129"
                        y3="-0.870443"
                        z3="-1.136595"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.090382"
                        y3="-0.019558"
                        z3="1.597325"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.984276"
                        y3="2.688714"
                        z3="1.036085"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.320652"
                        y3="-3.406505"
                        z3="-1.176391"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.939783"
                        y3="-0.098436"
                        z3="3.11604"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.92711"
                        y3="-1.173514"
                        z3="-1.027646"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.070487"
                        y3="-1.500493"
                        z3="-1.748214"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.954293"
                        y3="-1.177845"
                        z3="0.36102"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.91088"
                        y3="3.411531"
                        z3="-1.281456"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.238625"
                        y3="-1.825172"
                        z3="-1.084379"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.126622"
                        y3="-1.509825"
                        z3="1.023264"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.25925"
                        y3="-1.830969"
                        z3="0.300561"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.531061"
                        y3="5.389085"
                        z3="-2.442859"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.304421"
                        y3="-1.278534"
                        z3="1.27951"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.504501"
                        y3="1.244984"
                        z3="-1.117181"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.75481"
                        y3="-3.022521"
                        z3="-0.009338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.776158"
                        y3="0.784969"
                        z3="1.326461"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.530168"
                        y3="-0.947445"
                        z3="1.232038"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.325762"
                        y3="3.546975"
                        z3="1.158129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.723976"
                        y3="2.94434"
                        z3="0.275366"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.511817"
                        y3="2.561229"
                        z3="1.97944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.558291"
                        y3="-3.575346"
                        z3="-0.551711"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.994644"
                        y3="-4.248421"
                        z3="-1.029684"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.015333"
                        y3="-3.422445"
                        z3="-2.213654"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.289739"
                        y3="-0.928461"
                        z3="3.390289"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.505716"
                        y3="0.812105"
                        z3="3.531825"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.905967"
                        y3="-0.253748"
                        z3="3.595981"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.036506"
                        y3="-1.500861"
                        z3="-2.829276"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.073281"
                        y3="-0.923786"
                        z3="0.934721"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.123528"
                        y3="-2.094265"
                        z3="-1.64477"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.147469"
                        y3="-1.528685"
                        z3="2.104211"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.497219"
                        y3="4.915985"
                        z3="-3.424112"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.806273"
                        y3="6.196918"
                        z3="-2.403922"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.531513"
                        y3="5.78955"
                        z3="-2.279093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C22H20F3NO5">
                  <atomArray count="22 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.2343095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H20F3NO5/c1-5-17-13(3)20(30-21(27)28-4)16-11-19(12(2)10-18(16)26-17)29-14-6-8-15(9-7-14)31-22(23,24)25/h6-11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:7.3225,-1.871,1.8792;6.7603,-.6345,.204;5.8086,-.3533,2.1024;-2.4094,2.7012,-.259;.8233,-.8587,-1.7544;-2.1558,4.4838,-1.4116;5.409,-2.2262,.9686;-3.8614,3.1171,-1.9397;-4.1278,-.9538,.625;-2.2906,.3316,-.2774;-2.9115,-.8921,.0493;-4.2288,1.4501,.66;-4.7587,.1501,.9192;-3.0124,1.5009,.0377;-1.0119,.3215,-.8719;-1.0081,-2.1183,-.8391;-2.2453,-2.0988,-.253;-.4013,-.8704,-1.1366;-6.0904,-.0196,1.5973;-4.9843,2.6887,1.0361;-.3207,-3.4065,-1.1764;-5.9398,-.0984,3.116;1.9271,-1.1735,-1.0276;3.0705,-1.5005,-1.7482;1.9543,-1.1778,.361;-2.9109,3.4115,-1.2815;4.2386,-1.8252,-1.0844;3.1266,-1.5098,1.0233;4.2592,-1.831,.3006;-2.5311,5.3891,-2.4429;6.3044,-1.2785,1.2795;-.5045,1.245,-1.1172;-2.7548,-3.0225,-.0093;-6.7762,.785,1.3265;-6.5302,-.9474,1.232;-4.3258,3.547,1.1581;-5.724,2.9443,.2754;-5.5118,2.5612,1.9794;.5583,-3.5753,-.5517;-.9946,-4.2484,-1.0297;.0153,-3.4224,-2.2137;-5.2897,-.9285,3.3903;-5.5057,.8121,3.5318;-6.906,-.2537,3.596;3.0365,-1.5009,-2.8293;1.0733,-.9238,.9347;5.1235,-2.0943,-1.6448;3.1475,-1.5287,2.1042;-2.4972,4.916,-3.4241;-1.8063,6.1969,-2.4039;-3.5315,5.7896,-2.2791;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1581.00189275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3013.66331364</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4594.66520639</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8156.03751282</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3561.37230643</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3155.84529387</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1574.84340112</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00391054</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">113.000119970310</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">113.000119970310</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">226.000239940620</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-144.864649777269</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1241">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1241">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1241"
                            units="nonsi:electronvolt">-675.5356 -675.4734 -675.4667 -525.3270 -525.1892 -525.1144 -524.7259 -523.3116 -392.2431 -287.8264 -284.8079 -281.9576 -281.8732 -281.7092 -281.6135 -281.5116 -280.9855 -280.7780 -280.3722 -280.3679 -280.3266 -280.2847 -280.2797 -280.1363 -280.1070 -280.0712 -279.8547 -279.8322 -279.7048 -279.6826 -279.4696 -39.6827 -36.9833 -36.8437 -35.1745 -33.4831 -33.1573 -32.8544 -31.5941 -29.2956 -27.2527 -26.7900 -25.8800 -25.1481 -24.5808 -24.2168 -24.1963 -23.8433 -23.3310 -22.9845 -22.2693 -21.7012 -21.3059 -20.8603 -20.5795 -20.4687 -19.8354 -19.6925 -19.6261 -19.5176 -18.9556 -18.6680 -18.3546 -18.1747 -17.7044 -17.0210 -16.9057 -16.8006 -16.5488 -16.4287 -15.9946 -15.8547 -15.7829 -15.4640 -15.3812 -15.2912 -15.1733 -15.0205 -14.9754 -14.9410 -14.8685 -14.7900 -14.6813 -14.5202 -14.4481 -14.2812 -14.2024 -14.0393 -13.9844 -13.9254 -13.8669 -13.6998 -13.5763 -13.4028 -13.2410 -13.1002 -13.0163 -12.8251 -12.5889 -12.3338 -12.0172 -11.9666 -11.8687 -11.5756 -11.5411 -11.3956 -11.1146 -10.6631 -9.8700 -9.6623 -8.9946 -8.7343 -8.5898 0.2649 1.2003 1.2658 1.6817 2.4252 2.8814 3.0411 3.3211 3.4288 3.6506 3.8669 3.9257 4.0288 4.2305 4.3305 4.4607 4.5426 4.7384 4.8232 4.9757 5.1599 5.2446 5.2968 5.3597 5.3960 5.4646 5.5112 5.6411 5.7843 5.9186 5.9852 6.0676 6.2479 6.3032 6.3908 6.6083 6.6880 6.7413 6.8228 7.0284 7.1035 7.1773 7.2881 7.3773 7.5037 7.6210 7.7193 7.8236 7.8472 7.9970 8.0413 8.2584 8.4825 8.4967 8.5995 8.6681 8.7498 8.9095 9.0340 9.0811 9.1482 9.2044 9.2485 9.3966 9.5199 9.6371 9.6957 9.7547 9.9450 10.0182 10.0947 10.1574 10.2904 10.4012 10.5002 10.5676 10.7506 10.8784 11.0274 11.0559 11.1592 11.3081 11.4508 11.5256 11.6190 11.6830 11.7264 11.8600 11.9415 12.0123 12.1158 12.2728 12.3720 12.4095 12.5341 12.5727 12.7207 12.7760 12.9002 12.9887 13.0041 13.0820 13.2095 13.2847 13.5005 13.5891 13.6551 13.7017 13.8152 13.8799 13.9634 13.9886 14.0656 14.1284 14.2078 14.3306 14.3953 14.4902 14.5529 14.7453 14.8488 14.9572 15.0137 15.0729 15.1850 15.2597 15.3104 15.4199 15.4647 15.6086 15.6614 15.8775 15.9521 16.0334 16.2013 16.2510 16.3361 16.4411 16.5142 16.6026 16.7185 16.8176 17.1055 17.1439 17.1800 17.4040 17.4955 17.8062 17.8985 18.0082 18.0885 18.1421 18.2888 18.4235 18.4791 18.8351 18.8702 18.8945 19.0395 19.0987 19.2050 19.5765 19.6044 19.6534 19.7092 19.8642 19.9297 20.1102 20.2684 20.3025 20.4118 20.5725 20.7615 20.8731 20.9359 21.1174 21.1881 21.3378 21.4499 21.5485 21.7519 21.7829 21.8688 22.0004 22.1326 22.2353 22.5041 22.6112 22.6409 22.7774 22.8354 23.0612 23.1698 23.3479 23.4070 23.5685 23.6248 23.7426 23.8698 23.9609 24.0524 24.1437 24.2899 24.4717 24.5474 24.6370 24.7134 24.7636 24.8306 25.0065 25.2009 25.3211 25.4960 25.5518 25.8619 25.9476 26.0173 26.1189 26.1843 26.2109 26.3442 26.4911 26.6711 26.7896 26.9378 26.9894 27.0393 27.2915 27.4790 27.5586 27.7298 27.7742 27.8629 27.8830 28.0192 28.2884 28.3212 28.3776 28.3972 28.6614 28.8296 28.8996 28.9924 29.1825 29.2191 29.3171 29.4831 29.6932 29.7598 29.8295 29.8406 29.8778 30.1946 30.3111 30.3621 30.5569 30.6998 30.9036 31.0186 31.0554 31.3233 31.4586 31.5224 31.6391 31.7647 31.9853 32.0712 32.2593 32.3785 32.5850 32.7636 32.7830 32.9226 33.0602 33.1032 33.2402 33.3630 33.4808 33.5981 33.7676 33.8933 34.0159 34.3028 34.4236 34.5778 34.6989 34.7643 34.9083 35.0850 35.3402 35.5193 35.5767 35.6227 35.8213 35.9463 36.2729 36.4045 36.4591 36.8011 36.8546 37.0215 37.1106 37.3346 37.4777 37.6197 37.7419 37.9022 38.0645 38.2499 38.2758 38.4091 38.5077 38.8330 38.9188 39.0973 39.2404 39.2615 39.5770 39.7172 39.8211 39.9404 40.1739 40.3349 40.4845 40.5832 40.7485 40.9322 41.0534 41.1035 41.2257 41.3220 41.4069 41.7668 41.8396 42.1925 42.2865 42.3909 42.4473 42.4604 42.6316 42.7314 42.7839 43.0016 43.0867 43.2411 43.2501 43.4083 43.4878 43.7159 43.7332 43.8786 44.0807 44.1856 44.2883 44.3701 44.5397 44.6658 44.8756 44.9818 45.0232 45.2535 45.3232 45.3797 45.5205 45.6728 45.7622 45.9211 46.0379 46.1378 46.3667 46.5552 46.5881 46.8620 47.0261 47.0927 47.3118 47.4181 47.5261 47.6528 47.7759 48.0524 48.0990 48.3870 48.5478 48.7607 48.8141 48.9172 49.1501 49.4515 49.4755 49.8267 50.0895 50.1151 50.2887 50.5725 50.5778 50.7993 51.0608 51.3584 51.4732 51.7018 51.9175 52.1442 52.3672 52.7044 52.8867 53.1670 53.3766 53.5251 54.1288 54.3719 54.6557 54.7898 54.8820 54.9635 55.1399 55.3473 55.4132 55.6574 55.7364 55.9023 56.0140 56.4080 56.5785 56.5848 56.7952 56.9767 57.0529 57.3320 57.4908 57.7461 57.8284 57.9786 58.2750 58.3655 58.6106 58.9493 59.1500 59.4464 59.6007 59.8662 60.0249 60.2113 60.3080 60.5665 60.6126 60.8452 61.1538 61.1886 61.4119 61.7024 61.8473 62.0829 62.1963 62.4875 62.6695 62.9088 62.9554 63.3867 63.4601 63.8031 64.0293 64.4160 64.5048 64.7988 65.1459 65.2956 65.3966 65.6108 65.6731 65.8218 65.9474 66.1551 66.3327 66.5533 66.7716 67.0007 67.1802 67.3330 67.5167 67.6735 67.8165 68.0086 68.4201 68.6788 68.8153 68.9574 69.1080 69.4259 69.6706 70.1858 70.3012 70.3032 70.5985 70.7892 71.0469 71.3758 71.5207 71.6989 71.7925 71.9603 72.1490 72.3364 72.5310 72.5685 72.7183 73.0458 73.2456 73.3858 73.7924 74.0825 74.2655 74.6354 74.7159 74.8826 74.9739 75.2858 75.5601 75.6607 75.7848 75.9719 76.0767 76.4250 76.5540 76.6642 76.9731 77.3346 77.4552 77.5675 77.6867 77.7721 77.7843 78.0803 78.1203 78.2244 78.3733 78.4835 78.6187 78.6785 78.8426 79.0167 79.1018 79.2969 79.3650 79.4747 79.5590 79.6710 79.8286 80.0522 80.1116 80.2263 80.3247 80.5052 80.6028 80.8147 80.9923 81.1581 81.2022 81.4403 81.5486 81.6805 81.7587 81.9405 82.0179 82.0997 82.1395 82.2629 82.5178 82.6195 82.6516 82.8252 82.8472 82.8969 83.1645 83.1855 83.3420 83.4424 83.6164 83.7540 83.9190 84.2464 84.3929 84.5028 84.5656 84.8277 84.9218 84.9835 85.0568 85.2093 85.2544 85.4451 85.5495 85.6779 85.7360 85.8309 85.9011 86.0736 86.1181 86.2126 86.3508 86.4320 86.5641 86.7697 86.8627 87.0590 87.1308 87.1963 87.3488 87.4366 87.6884 87.8762 87.8992 88.0640 88.0696 88.2667 88.3632 88.5612 88.5978 88.6460 88.8273 88.9446 89.0239 89.2145 89.3782 89.4032 89.5274 89.6922 89.7802 89.8597 89.9433 90.0452 90.2991 90.3855 90.5347 90.6772 90.8313 90.9544 90.9836 91.0863 91.2737 91.3679 91.5076 91.5800 91.6939 91.7610 91.9174 92.0309 92.0817 92.1532 92.3870 92.4120 92.5820 92.7044 92.7733 92.9747 93.0815 93.3265 93.5593 93.5954 93.7271 93.8981 93.9987 94.0900 94.3164 94.3843 94.6124 94.8121 94.9487 95.0058 95.2366 95.2796 95.6065 95.7873 95.8189 95.8887 95.9897 96.2341 96.2682 96.4249 96.5838 96.6957 96.9278 97.0085 97.1335 97.2008 97.4158 97.5373 97.6075 97.7312 97.9538 98.0999 98.3345 98.3927 98.4095 98.5381 98.6676 98.6981 98.8857 99.0085 99.2169 99.3839 99.4586 99.6078 99.6837 99.9669 100.0258 100.1783 100.3696 100.4541 100.6918 100.7844 100.9529 101.0355 101.1721 101.2101 101.4461 101.7316 101.8376 101.9700 102.0853 102.3655 102.5211 102.6842 102.7545 102.9155 103.0081 103.1277 103.3191 103.6321 103.6890 103.9585 104.2100 104.3717 104.4979 104.9407 105.0198 105.1792 105.2745 105.3839 105.4213 105.5738 105.7635 105.7829 106.0190 106.1038 106.1945 106.2743 106.3633 106.4708 106.6748 106.8085 107.0969 107.2396 107.4470 107.5849 107.6972 107.7872 108.0812 108.1949 108.2323 108.5931 108.7187 108.8618 108.9836 109.1473 109.1900 109.3494 109.4666 109.5499 109.5757 109.6180 109.9230 110.2523 110.2809 110.3612 110.7331 110.7448 110.8490 111.0388 111.2199 111.2544 111.4003 111.5104 111.7689 111.9159 111.9486 112.1094 112.1433 112.3967 112.7071 112.8263 112.9418 113.1581 113.2329 113.4013 113.4553 113.5996 113.8215 113.8958 113.9992 114.2520 114.3183 114.5448 114.6974 114.7416 115.0554 115.1266 115.2321 115.4753 115.5489 115.7998 115.8854 115.9247 116.0006 116.2446 116.3884 116.6101 116.8367 116.9753 117.0942 117.3267 117.4458 117.6019 117.8237 118.0475 118.0903 118.2219 118.3586 118.5486 118.7429 118.8673 119.1299 119.3506 119.4298 119.5075 119.7576 119.8425 120.0083 120.0770 120.2500 120.5653 120.8575 121.0411 121.1120 121.2588 121.6837 121.8783 122.1726 122.3409 122.4873 122.7489 123.0258 123.1561 123.2375 123.7189 124.1569 124.4381 124.5297 124.6047 124.8316 125.1217 125.3325 125.3794 125.4604 125.7073 125.9636 126.0859 126.4169 126.5506 126.7536 127.2899 127.6468 127.9145 128.1685 128.2972 128.6591 129.0610 129.2110 129.6163 129.7450 129.8646 130.0235 130.2713 130.6789 130.9512 131.1307 131.4061 131.5994 131.6371 132.0195 132.1344 132.4646 132.5840 132.9330 133.0509 133.4630 133.7146 134.0988 134.2022 134.4024 134.5150 134.7648 134.8742 135.2441 135.7344 135.9660 136.2691 136.3830 136.6696 136.8700 137.2025 137.6068 137.7406 137.9587 138.1978 138.3104 138.3675 138.4883 138.8612 139.0604 139.3311 139.8960 140.1781 140.7926 140.8956 141.0629 141.1019 141.5765 141.9807 142.0860 142.2251 142.5321 142.8689 142.9081 143.0240 143.4815 143.5307 143.6320 144.3389 144.4829 144.9719 145.0726 145.2003 145.7144 145.9185 146.0666 146.1966 146.5892 146.6319 146.8431 147.1160 147.2499 147.4047 147.5874 147.8980 148.0146 148.0618 148.3754 148.5525 148.6733 148.7319 149.1027 149.2888 149.4290 149.8428 149.8797 150.0659 150.1856 150.3915 150.7090 150.8163 151.1641 151.2567 151.4238 151.5564 151.8891 152.2055 152.5632 152.9690 153.2836 153.5413 153.6946 153.8836 153.9358 154.2231 154.4116 154.7686 154.7955 155.1971 155.3734 155.6238 156.0630 156.4692 156.8335 157.0328 157.2223 157.4750 157.6824 158.0757 158.4944 158.8296 159.0113 159.3909 159.6244 160.3901 161.0001 161.1271 162.2161 162.5043 163.6756 164.1448 164.2131 165.3667 166.1254 166.2350 167.2377 167.5719 168.5030 168.8111 169.9637 170.5175 170.9726 171.9138 173.1089 173.4723 175.4606 176.9350 178.1097 178.2888 178.4212 178.9545 179.7271 180.4172 182.1694 182.5679 183.3974 184.1864 185.3401 185.5862 185.8534 186.2055 186.7870 187.3164 187.9670 188.3999 188.5185 188.5860 188.6609 188.7796 188.8379 188.9782 189.2031 189.7314 190.8241 191.2889 191.6104 191.9414 192.5572 192.8708 192.9542 194.5590 194.9353 195.0892 195.1090 195.5737 196.5900 197.3130 197.3822 198.9500 200.3661 200.8986 201.1644 204.7758 205.1247 206.5301 206.8050 207.4846 207.7202 207.7906 209.7701 209.8120 210.3759 228.2542 228.4733 228.5785 232.4589 232.6649 235.1673 239.1267 241.2015 242.0597 243.8872 245.2115 246.9126 247.0730 249.5005 250.2016 619.1904 620.1863 629.3184 630.1901 631.7676 632.1305 633.0530 633.6010 634.6621 635.6085 637.0213 637.8671 638.5026 640.0641 642.2290 642.8266 646.1681 647.1450 648.0808 649.4949 655.8571 656.8644 895.4803 1197.8639 1205.4870 1208.4403 1211.7522 1216.7702 1555.6361 1555.9971 1560.0895</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.156719 -0.170805 -0.170217 -0.307625 -0.296997 -0.264079 -0.296286 -0.353503 -0.290721 -0.048588 0.097508 0.018491 0.200194 0.224893 -0.091155 0.008975 -0.181764 0.100524 -0.166139 -0.292535 -0.210545 -0.256859 0.213704 -0.182308 -0.145196 0.481867 -0.097956 -0.133164 0.165112 -0.127054 0.575251 0.134787 0.103973 0.077862 0.088197 0.100631 0.128174 0.101935 0.098578 0.091159 0.108877 0.096501 0.072420 0.087778 0.126251 0.131881 0.126365 0.128604 0.115046 0.122181 0.112500</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">9.1567 9.1708 9.1702 8.3076 8.2970 8.2641 8.2963 8.3535 7.2907 6.0486 5.9025 5.9815 5.7998 5.7751 6.0912 5.9910 6.1818 5.8995 6.1661 6.2925 6.2105 6.2569 5.7863 6.1823 6.1452 5.5181 6.0980 6.1332 5.8349 6.1271 5.4247 0.8652 0.8960 0.9221 0.9118 0.8994 0.8718 0.8981 0.9014 0.9088 0.8911 0.9035 0.9276 0.9122 0.8737 0.8681 0.8736 0.8714 0.8850 0.8778 0.8875</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.1567 -0.1708 -0.1702 -0.3076 -0.2970 -0.2641 -0.2963 -0.3535 -0.2907 -0.0486 0.0975 0.0185 0.2002 0.2249 -0.0912 0.0090 -0.1818 0.1005 -0.1661 -0.2925 -0.2105 -0.2569 0.2137 -0.1823 -0.1452 0.4819 -0.0980 -0.1332 0.1651 -0.1271 0.5753 0.1348 0.1040 0.0779 0.0882 0.1006 0.1282 0.1019 0.0986 0.0912 0.1089 0.0965 0.0724 0.0878 0.1263 0.1319 0.1264 0.1286 0.1150 0.1222 0.1125</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.1529 1.1309 1.1318 2.1310 2.1074 2.1283 2.0999 2.1466 3.1316 3.7991 4.0777 3.7431 3.7797 3.7626 3.9176 3.8378 4.1175 3.9212 3.8849 3.8988 3.9018 3.9128 3.8272 4.0091 3.8687 4.3608 4.0375 4.0671 3.8497 3.8867 4.6332 1.0274 1.0425 1.0004 1.0250 1.0081 0.9917 1.0004 0.9975 1.0078 1.0000 1.0082 1.0055 1.0065 1.0148 1.0092 1.0075 1.0085 0.9933 0.9946 0.9931</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.1529 1.1309 1.1318 2.1310 2.1074 2.1283 2.0999 2.1466 3.1316 3.7991 4.0777 3.7431 3.7797 3.7626 3.9176 3.8378 4.1175 3.9212 3.8849 3.8988 3.9018 3.9128 3.8272 4.0091 3.8687 4.3608 4.0375 4.0671 3.8497 3.8867 4.6332 1.0274 1.0425 1.0004 1.0250 1.0081 0.9917 1.0004 0.9975 1.0078 1.0000 1.0082 1.0055 1.0065 1.0148 1.0092 1.0075 1.0085 0.9933 0.9946 0.9931</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -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="53">1.1751 1.1230 1.1248 0.8890 1.1119 0.8928 1.0073 1.2162 0.8905 0.8090 1.1771 1.9893 1.3089 1.6131 1.2740 1.1745 1.1756 1.3477 1.2025 1.5764 0.9135 0.9187 1.6358 0.9281 1.5751 1.2481 0.9598 0.9420 0.9341 1.0238 0.9972 0.9934 0.9908 0.9886 0.9663 0.9942 0.9947 0.9891 0.9887 0.9953 1.3965 1.3337 1.4634 0.9698 1.4196 0.9713 1.4307 0.9700 1.4706 0.9641 0.9813 0.9828 0.9803</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 30 1 30 2 30 3 13 3 25 4 17 4 22 5 25 5 29 6 28 6 30 7 25 8 10 8 12 9 10 9 13 9 14 10 16 11 12 11 13 11 19 12 18 14 17 14 31 15 16 15 17 15 20 16 32 18 21 18 33 18 34 19 35 19 36 19 37 20 38 20 39 20 40 21 41 21 42 21 43 22 23 22 24 23 26 23 44 24 27 24 45 26 28 26 46 27 28 27 47 29 48 29 49 29 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024898781</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1581.026791531342</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-61.41910 60.54095 -0.87815 8.72830 -7.87686 0.85144 -1.99708 1.76346 -0.23363</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.24526</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.16521</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
