<?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">6.1.x</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">STABLE</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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s4p1d 8s5p1d 7s4p1d 4s1p 7s3p 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 4s3p1d 3s2p1d 2s1p 3s2p 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C N O O F F</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 2 3 3 4 3 4 4 4 4 4 4 3 3 2 5 2 2 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 3 3 3 4 3 4 3 1 2 2 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.782268"
                        y3="2.099528"
                        z3="-0.880991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.506135"
                        y3="1.426707"
                        z3="0.088535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.437717"
                        y3="2.209154"
                        z3="-0.352904"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.828786"
                        y3="1.358865"
                        z3="-2.130233"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.234544"
                        y3="2.454808"
                        z3="-1.18921"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.337825"
                        y3="3.307281"
                        z3="0.703441"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.876188"
                        y3="1.291098"
                        z3="-2.463618"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.42892"
                        y3="0.328142"
                        z3="-2.032051"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.253164"
                        y3="1.891593"
                        z3="-2.904401"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.595655"
                        y3="4.283433"
                        z3="0.262167"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.683013"
                        y3="3.366123"
                        z3="1.113281"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.035125"
                        y3="3.096391"
                        z3="1.527904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.85997"
                        y3="0.08003"
                        z3="0.903091"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.005449"
                        y3="0.851469"
                        z3="0.231213"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.621743"
                        y3="-0.599014"
                        z3="1.494498"/>
                  <atom elementType="Li"
                        id="a16"
                        x3="3.353797"
                        y3="-0.167758"
                        z3="0.162034"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.392668"
                        y3="-1.625418"
                        z3="-1.085913"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.002599"
                        y3="-0.205545"
                        z3="1.12056"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.293249"
                        y3="-2.439384"
                        z3="-1.454834"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.901382"
                        y3="-2.146399"
                        z3="-2.444931"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.591064"
                        y3="-3.502609"
                        z3="-1.486348"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.505358"
                        y3="-2.308924"
                        z3="-0.700821"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.464313"
                        y3="-1.670771"
                        z3="-2.011746"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.129333"
                        y3="-1.352037"
                        z3="-3.014775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.247578"
                        y3="-0.984999"
                        z3="-1.659183"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.88086"
                        y3="-2.691596"
                        z3="-2.078347"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.852239"
                        y3="-1.316745"
                        z3="1.333387"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.964592"
                        y3="-1.522406"
                        z3="2.413016"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.394486"
                        y3="-2.189069"
                        z3="0.846791"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.850809"
                        y3="-1.13721"
                        z3="0.895571"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.458035"
                        y3="0.996394"
                        z3="1.720426"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.442998"
                        y3="1.286821"
                        z3="1.312529"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.717641"
                        y3="1.774236"
                        z3="1.48716"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.540891"
                        y3="0.878063"
                        z3="2.815646"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.404556"
                        y3="0.406652"
                        z3="0.171829"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-2.408848"
                        y3="1.237892"
                        z3="-0.364015"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.784844"
                        y3="-0.870004"
                        z3="0.648579"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-3.720288"
                        y3="0.799827"
                        z3="-0.429045"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.201339"
                        y3="2.244151"
                        z3="-0.727181"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-3.100942"
                        y3="-1.278372"
                        z3="0.593336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.058964"
                        y3="-1.574592"
                        z3="1.061464"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-4.102824"
                        y3="-0.460001"
                        z3="0.047072"/>
                  <atom elementType="N"
                        id="a43"
                        x3="-5.483272"
                        y3="-0.905545"
                        z3="-0.021348"/>
                  <atom elementType="O"
                        id="a44"
                        x3="-5.931977"
                        y3="-1.512195"
                        z3="0.933353"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-6.114311"
                        y3="-0.648589"
                        z3="-1.0297"/>
                  <atom elementType="F"
                        id="a46"
                        x3="-4.64428"
                        y3="1.621055"
                        z3="-0.921402"/>
                  <atom elementType="F"
                        id="a47"
                        x3="-3.416779"
                        y3="-2.495938"
                        z3="1.02821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a2" order="S"/>
                  <bond atomRefs2="a16 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
               </bondArray>
               <formula concise="C15H21F2LiN2O6">
                  <atomArray count="15 21 2 1 2 6" elementType="C H F Li N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.1081063999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H9F2N2O4.2C2H6O.Li/c1-6(14(2)17)8(5-16)7-3-9(12)11(15(18)19)10(13)4-7;2*1-3-2;/h3-4,6H,1-2H3;2*1-2H3;/q-2;;;+2/rC15H21F2LiN2O6/c1-10-12(11-7-13(16)15(20(21)22)14(17)8-11)9-23-18(25(3)4,26(5)6)24-19(10)2/h7-8,10H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,36,37,13,3,35,14,38,40,42,46,47,1,43,15,2,44,45;19,23,17;27,31,18;16/E:(3,4)(9,10)(12,13)(18,19);2*(1,2);/CRV:3.3,4.3,5.2,7.3,8.3,9.3,10.3,11.3,16-1,17-1,18.1,19.1;;;/rA:47nNOCCHCHHHHHHC2C3OLi4O3O3CHHHCHHHCHHHCHHHC3C3C3C3HC3HC3NO1O1FF/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s13;s2s15;s16;s16;s17;s19;s19;s19;s17;s23;s23;s23;s18;s27;s27;s27;s18;s31;s31;s31;s14;s35;s35;s36;s36;s37;s37;s38s40;s42;s43;s43;s38;s40;/rC:1.7823,2.0995,-.881;2.5061,1.4267,.0885;.4377,2.2092,-.3529;1.8288,1.3589,-2.1302;-.2345,2.4548,-1.1892;.3378,3.3073,.7034;2.8762,1.2911,-2.4636;1.4289,.3281,-2.0321;1.2532,1.8916,-2.9044;.5957,4.2834,.2622;-.683,3.3661,1.1133;1.0351,3.0964,1.5279;.86,.08,.9031;-.0054,.8515,.2312;1.6217,-.599,1.4945;3.3538,-.1678,.162;3.3927,-1.6254,-1.0859;5.0026,-.2055,1.1206;2.2932,-2.4394,-1.4548;1.9014,-2.1464,-2.4449;2.5911,-3.5026,-1.4863;1.5054,-2.3089,-.7008;4.4643,-1.6708,-2.0117;4.1293,-1.352,-3.0148;5.2476,-.985,-1.6592;4.8809,-2.6916,-2.0783;5.8522,-1.3167,1.3334;5.9646,-1.5224,2.413;5.3945,-2.1891,.8468;6.8508,-1.1372,.8956;5.458,.9964,1.7204;6.443,1.2868,1.3125;4.7176,1.7742,1.4872;5.5409,.8781,2.8156;-1.4046,.4067,.1718;-2.4088,1.2379,-.364;-1.7848,-.87,.6486;-3.7203,.7998,-.429;-2.2013,2.2442,-.7272;-3.1009,-1.2784,.5933;-1.059,-1.5746,1.0615;-4.1028,-.46,.0471;-5.4833,-.9055,-.0213;-5.932,-1.5122,.9334;-6.1143,-.6486,-1.0297;-4.6443,1.6211,-.9214;-3.4168,-2.4959,1.0282;/R:/0/N:6,4,19,23,27,31,36,37,13,3,35,14,38,40,42,46,47,16,1,43,44,45,15,2,17,18/E:(3,4,5,6)(7,8)(13,14)(16,17)(21,22)(25,26)/CRV:7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,18.4,21.1,22.1,25.3,26.3</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-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</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">0.167000</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>
                     <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">0.833000</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">0.300000</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">1505</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">TS21b_PsMin-freq</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">194</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">488</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2387.2427983387 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">1</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCF                 CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</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>
                  </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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="5">freq wb97x-d3bj def2-svp def2/J tightscf</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%maxcore 8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%scf guess moread</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="6">%basis newgto O "ma-def2-svp" end end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">%cpcm smd true</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">smdsolvent "thf"</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.7822683"
                                 y3="2.09952816"
                                 z3="-0.88099062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.50613527"
                                 y3="1.42670678"
                                 z3="0.08853507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.43771657"
                                 y3="2.20915359"
                                 z3="-0.35290395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.82878583"
                                 y3="1.35886511"
                                 z3="-2.13023335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-0.23454423"
                                 y3="2.45480826"
                                 z3="-1.18921014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.33782452"
                                 y3="3.30728107"
                                 z3="0.70344085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.87618772"
                                 y3="1.29109758"
                                 z3="-2.46361835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.42891976"
                                 y3="0.32814244"
                                 z3="-2.03205078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.25316379"
                                 y3="1.8915931"
                                 z3="-2.90440061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.5956549"
                                 y3="4.28343255"
                                 z3="0.26216673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.68301311"
                                 y3="3.36612281"
                                 z3="1.1132807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.03512511"
                                 y3="3.09639055"
                                 z3="1.52790439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.85996983"
                                 y3="0.08003046"
                                 z3="0.90309063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.00544926"
                                 y3="0.85146928"
                                 z3="0.2312134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.62174348"
                                 y3="-0.59901375"
                                 z3="1.49449774">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="Li"
                                 id="a16"
                                 x3="3.35379681"
                                 y3="-0.16775841"
                                 z3="0.16203434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">3</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.39266755"
                                 y3="-1.6254184"
                                 z3="-1.08591349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.00259904"
                                 y3="-0.20554453"
                                 z3="1.12056034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.29324868"
                                 y3="-2.43938438"
                                 z3="-1.45483365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.90138235"
                                 y3="-2.14639911"
                                 z3="-2.44493132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.59106424"
                                 y3="-3.5026088"
                                 z3="-1.48634758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.50535822"
                                 y3="-2.30892377"
                                 z3="-0.70082073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.46431278"
                                 y3="-1.67077073"
                                 z3="-2.01174578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.129333"
                                 y3="-1.35203719"
                                 z3="-3.01477461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.24757805"
                                 y3="-0.98499887"
                                 z3="-1.65918326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.88085956"
                                 y3="-2.69159608"
                                 z3="-2.07834671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.85223929"
                                 y3="-1.31674521"
                                 z3="1.33338744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.96459216"
                                 y3="-1.52240593"
                                 z3="2.41301582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.39448584"
                                 y3="-2.1890689"
                                 z3="0.84679068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.85080949"
                                 y3="-1.13721026"
                                 z3="0.8955707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.45803544"
                                 y3="0.99639384"
                                 z3="1.72042567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.44299785"
                                 y3="1.28682103"
                                 z3="1.31252929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.71764105"
                                 y3="1.77423592"
                                 z3="1.48716029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.54089117"
                                 y3="0.87806267"
                                 z3="2.81564643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.40455578"
                                 y3="0.40665222"
                                 z3="0.17182868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-2.40884755"
                                 y3="1.23789213"
                                 z3="-0.36401488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.78484367"
                                 y3="-0.87000438"
                                 z3="0.64857851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-3.72028763"
                                 y3="0.79982684"
                                 z3="-0.42904541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.20133911"
                                 y3="2.24415117"
                                 z3="-0.72718137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.10094165"
                                 y3="-1.27837206"
                                 z3="0.59333635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.05896395"
                                 y3="-1.57459232"
                                 z3="1.06146449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-4.10282381"
                                 y3="-0.46000125"
                                 z3="0.04707245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a43"
                                 x3="-5.48327169"
                                 y3="-0.90554452"
                                 z3="-0.02134818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-5.93197747"
                                 y3="-1.5121947"
                                 z3="0.93335252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-6.1143113"
                                 y3="-0.64858897"
                                 z3="-1.02969997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a46"
                                 x3="-4.64428035"
                                 y3="1.62105539"
                                 z3="-0.92140183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a47"
                                 x3="-3.41677913"
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.4257</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">N O C H Li F</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">1.8900 2.2940 1.8500 1.2000 1.8200 1.7300</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TETRAHYDROFURAN</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4044</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.4400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2950.5432</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1482.2870</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1351.52925902476682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2387.24279833874562</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3738.74191832979159</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6595.09643836539180</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2856.35452003560022</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02898137298825</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2689.55288099899235</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1338.02362197422553</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.01009372093941</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">97.000052356158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">97.000052356158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">194.000104712316</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-115.472219400430</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="108">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="108"
                            units="nonsi:electronvolt">-674.9598 -674.9587 -524.6054 -524.3587 -524.3548 -523.9951 -523.8964 -521.2008 -399.6335 -392.7402 -283.5874 -283.2884 -283.2804 -281.8135 -281.5276 -281.3074 -281.2875 -281.2397 -281.1132 -280.7186 -280.4822 -280.4251 -280.2981 -279.9635 -279.3850 -54.9951 -37.7176 -37.2338 -37.1792 -33.4285 -32.6646 -32.1104 -31.9890 -30.6210 -28.1796 -26.5540 -25.3211 -24.5789 -24.4073 -23.3589 -23.3397 -23.2189 -22.3676 -21.1427 -20.8365 -20.7321 -20.6977 -20.3878 -19.3148 -19.0103 -18.6699 -18.5855 -17.8653 -17.2976 -17.2619 -17.0653 -16.9108 -16.8135 -16.7027 -16.4844 -16.4532 -16.4074 -16.3173 -16.2393 -16.1213 -15.8829 -15.7306 -15.6394 -15.3805 -15.0352 -14.6169 -14.2676 -13.9973 -13.9262 -13.8787 -13.7969 -13.7372 -13.5223 -13.4087 -13.3118 -13.1629 -12.7129 -12.4755 -12.3404 -12.3066 -12.1245 -11.8946 -11.7198 -11.7168 -10.8158 -10.7387 -10.6284 -10.5259 -9.8438 -9.1173 -8.2551 -7.2337 -0.4092 1.4257 1.4941 1.5804 1.7216 3.8506 3.8949 4.0044 4.1686 4.2907 4.3989</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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C N O O F F</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.154385 -0.834318 0.148180 0.143971 0.021669 0.095791 0.035447 0.009621 0.022148 0.020786 0.016338 0.028345 0.344079 -0.300742 -0.325455 0.943409 -0.894689 -0.930169 0.255316 0.053325 0.049396 0.059271 0.253651 0.049444 0.071081 0.051505 0.289761 0.047647 0.068015 0.048989 0.263657 0.047149 0.080875 0.047948 0.180715 -0.172808 -0.142574 0.328528 0.048088 0.330269 0.039135 -0.073020 0.283432 -0.305509 -0.305921 -0.168372 -0.169019</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="47">N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C N O O F F</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="47">0.051631 -0.784649 0.060970 0.038825 0.031083 -0.039274 0.035320 0.020351 0.022239 0.024639 0.024362 0.038138 0.391963 -0.141091 -0.313152 0.358688 -0.573885 -0.562190 0.196786 0.047002 0.048509 0.066498 0.196715 0.048347 0.069448 0.049046 0.194772 0.047583 0.066353 0.047058 0.198083 0.045943 0.076340 0.046529 0.055319 -0.075704 -0.071257 0.136130 0.054403 0.133269 0.059194 -0.050509 0.474618 -0.397874 -0.397914 -0.023994 -0.024661</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C N O O F F</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">7.1544 8.8343 5.8518 5.8560 0.9783 5.9042 0.9646 0.9904 0.9779 0.9792 0.9837 0.9717 5.6559 6.3007 8.3255 2.0566 8.8947 8.9302 5.7447 0.9467 0.9506 0.9407 5.7463 0.9506 0.9289 0.9485 5.7102 0.9524 0.9320 0.9510 5.7363 0.9529 0.9191 0.9521 5.8193 6.1728 6.1426 5.6715 0.9519 5.6697 0.9609 6.0730 6.7166 8.3055 8.3059 9.1684 9.1690</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">7.0000 8.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 3.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 8.0000 8.0000 9.0000 9.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="47">-0.1544 -0.8343 0.1482 0.1440 0.0217 0.0958 0.0354 0.0096 0.0221 0.0208 0.0163 0.0283 0.3441 -0.3007 -0.3255 0.9434 -0.8947 -0.9302 0.2553 0.0533 0.0494 0.0593 0.2537 0.0494 0.0711 0.0515 0.2898 0.0476 0.0680 0.0490 0.2637 0.0471 0.0809 0.0479 0.1807 -0.1728 -0.1426 0.3285 0.0481 0.3303 0.0391 -0.0730 0.2834 -0.3055 -0.3059 -0.1684 -0.1690</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">3.1352 1.4022 3.9616 3.9092 0.9898 3.9146 0.9848 1.0048 0.9900 1.0006 0.9935 1.0092 3.9564 3.8784 2.0809 0.1731 2.0785 2.1147 3.8360 0.9819 0.9823 0.9960 3.8415 0.9831 0.9895 0.9805 3.8375 0.9808 0.9876 0.9784 3.8419 0.9789 0.9958 0.9795 3.7391 3.8431 3.7925 3.9727 1.0093 3.9828 1.0152 3.5699 3.8768 1.8086 1.8082 1.2118 1.2109</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">3.1352 1.4022 3.9616 3.9092 0.9898 3.9146 0.9848 1.0048 0.9900 1.0006 0.9935 1.0092 3.9564 3.8784 2.0809 0.1731 2.0785 2.1147 3.8360 0.9819 0.9823 0.9960 3.8415 0.9831 0.9895 0.9805 3.8375 0.9808 0.9876 0.9784 3.8419 0.9789 0.9958 0.9795 3.7391 3.8431 3.7925 3.9727 1.0093 3.9828 1.0152 3.5699 3.8768 1.8086 1.8082 1.2118 1.2109</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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="48">1.0173 1.0200 0.9920 0.2307 0.1842 0.9106 1.0796 0.9009 0.9729 0.9324 0.9634 0.9640 0.9624 0.9599 1.7254 1.8548 0.1173 1.0788 0.9605 0.9443 0.9669 0.9401 0.9625 0.9604 0.9468 0.9585 0.9522 0.9563 0.9586 0.9282 0.9548 0.9557 0.9494 0.9502 1.2980 1.2683 1.4022 0.9975 1.4347 0.9892 1.3060 1.1205 1.2867 1.1186 0.8664 1.4867 1.4865 0.2367</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 1 0 2 0 3 1 12 1 15 2 4 2 5 2 13 3 6 3 7 3 8 5 9 5 10 5 11 12 13 12 14 13 14 13 34 16 18 16 22 17 26 17 30 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 34 35 34 36 35 37 35 38 36 39 36 40 37 41 37 45 39 41 39 46 41 42 42 43 42 44 43 44</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.099123097</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1351.628382122209</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">61.624938685 -56.059850824 5.565087861 4.629957628 -5.971091360 -1.341133732 -6.904155733 6.041066363 -0.863089371</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.789107517</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">14.714741909</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">370.28</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1351.62838212</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.36304581</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02684944</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1351.23565432</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02968199</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.36304581</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.39272780</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1351.23565432</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1351.23471012</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.05046875</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01708011</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02072526</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08827412</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1351.23471012</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08827412</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1351.32298424</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.30539788</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
