<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-6.33148"
                        y3="1.14212"
                        z3="1.50499"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.72415"
                        y3="-0.88733"
                        z3="1.02721"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.80628"
                        y3="0.38148"
                        z3="-0.40381"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.27474"
                        y3="-1.47351"
                        z3="1.94048"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.24197"
                        y3="-0.23442"
                        z3="1.11599"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.41944"
                        y3="0.58318"
                        z3="1.36304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.32327"
                        y3="-0.09632"
                        z3="0.07301"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00561"
                        y3="-1.09432"
                        z3="-1.0508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.67609"
                        y3="-0.38115"
                        z3="0.74605"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43964"
                        y3="1.35554"
                        z3="-0.40557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.14595"
                        y3="-0.06419"
                        z3="0.59237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.31886"
                        y3="-0.69942"
                        z3="-2.20718"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7545"
                        y3="-0.86134"
                        z3="-0.01379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.14157"
                        y3="1.64292"
                        z3="-1.58848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.31201"
                        y3="-2.45361"
                        z3="-0.87274"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.86965"
                        y3="-0.09703"
                        z3="2.10572"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.93338"
                        y3="2.41472"
                        z3="0.3606"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.03666"
                        y3="0.27664"
                        z3="1.80665"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.02641"
                        y3="-1.64014"
                        z3="-3.18268"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.99552"
                        y3="-1.08636"
                        z3="0.58648"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.2940"
                        y3="2.96302"
                        z3="-2.01701"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.96584"
                        y3="-3.39237"
                        z3="-1.84703"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.11214"
                        y3="-0.32693"
                        z3="2.70424"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.08614"
                        y3="3.73586"
                        z3="-0.07178"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.29819"
                        y3="-2.98777"
                        z3="-3.00756"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.17647"
                        y3="-0.82592"
                        z3="1.94861"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.76017"
                        y3="4.01381"
                        z3="-1.26354"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.4088"
                        y3="-0.37336"
                        z3="1.45504"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.80326"
                        y3="0.06885"
                        z3="0.90046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.32574"
                        y3="-1.15811"
                        z3="1.5632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.53225"
                        y3="-0.96771"
                        z3="0.0702"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.17282"
                        y3="0.76188"
                        z3="-0.15215"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.04534"
                        y3="0.34558"
                        z3="-2.35846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.63214"
                        y3="-1.0585"
                        z3="-1.07899"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.57964"
                        y3="0.83477"
                        z3="-2.17459"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.82886"
                        y3="-2.78543"
                        z3="0.02893"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.05521"
                        y3="0.3187"
                        z3="2.70197"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.43227"
                        y3="2.21277"
                        z3="1.30867"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.05445"
                        y3="-0.57382"
                        z3="2.5304"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.63264"
                        y3="1.1579"
                        z3="2.35561"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.55309"
                        y3="-1.31911"
                        z3="-4.08034"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.82481"
                        y3="-1.46237"
                        z3="-0.01034"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.83595"
                        y3="3.17421"
                        z3="-2.93736"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.21453"
                        y3="-4.44261"
                        z3="-1.70018"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.25024"
                        y3="-0.10921"
                        z3="3.76206"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.68547"
                        y3="4.55036"
                        z3="0.52905"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.02947"
                        y3="-3.71948"
                        z3="-3.76726"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.14295"
                        y3="-1.00437"
                        z3="2.41544"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.87832"
                        y3="5.04187"
                        z3="-1.59931"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.56519"
                        y3="1.47963"
                        z3="0.90623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
               </bondArray>
               <formula concise="C23H21F3N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.2541095999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,19,22,20,23,21,24,12,15,13,16,14,17,18,11,8,9,10,28,7,29,1,2,3,6,5,4/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,29.1/rA:50FFFO1NNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s7;s5;s8;s9;s10;s8;s9;s10;s6s11;s12;s13;s14;s15;s16;s17;s19s22;s20s23;s21s24;s4s6;s1s2s3s28;s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32149.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000278833.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">29 29 29 28 7 11 30 18 28 50 8 9 10 12 15 13 16 14 17 18 31 32 19 33 20 34 21 35 22 36 23 37 24 38 39 40 25 41 26 42 27 43 25 44 26 45 27 46 47 48 49 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3403 1.3336 1.3412 1.2099 1.5087 1.4931 1.0297 1.4842 1.3792 1.0166 1.5362 1.5376 1.5331 1.4017 1.4047 1.4039 1.4024 1.4052 1.4018 1.544 1.1128 1.1124 1.3985 1.0907 1.3968 1.0902 1.3963 1.0902 1.3966 1.091 1.3982 1.0916 1.3985 1.0912 1.1169 1.1141 1.3972 1.0891 1.3986 1.0887 1.3989 1.0887 1.3987 1.0892 1.3974 1.0888 1.3971 1.0885 1.0885 1.0881 1.0879 1.5645</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 7 11 18 18 28 5 5 5 8 8 9 7 7 12 7 7 13 7 7 14 5 5 5 18 18 31 8 8 19 9 9 20 10 10 21 8 8 22 9 9 23 10 10 24 6 6 6 11 11 39 12 12 25 13 13 26 14 14 27 15 15 25 16 16 26 17 17 27 19 19 22 20 20 23 21 21 24 4 4 6 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">11 30 30 28 50 50 8 9 10 9 10 10 12 15 15 13 16 16 14 17 17 18 31 32 31 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 11 39 40 39 40 40 25 41 41 26 42 42 27 43 43 25 44 44 26 45 45 27 46 46 22 47 47 23 48 48 24 49 49 6 29 29 2 3 28 3 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">114.415 108.909 109.2816 120.3401 116.7435 122.5937 107.3413 108.1209 110.9098 112.4456 113.7382 104.1985 121.4535 119.394 118.9505 120.1515 120.548 119.2099 119.6282 121.1635 119.0759 106.5947 113.2457 109.9885 110.3654 110.3959 106.2907 120.4581 120.4771 119.0647 120.3306 120.2972 119.3718 120.4147 120.1121 119.471 120.5278 120.1598 119.3117 120.2881 120.2473 119.459 120.3545 120.0577 119.579 110.3643 109.6404 108.7695 110.5317 110.6659 106.7863 120.2667 119.7371 119.996 120.2317 119.7896 119.9784 120.2137 119.8143 119.9708 120.1809 119.8338 119.9851 120.2701 119.7185 120.0102 120.291 119.7361 119.9705 119.5976 120.2359 120.1659 119.6436 120.1495 120.2055 119.6121 120.1425 120.2426 125.302 119.867 114.815 105.0194 104.5413 114.6917 104.9516 112.28 114.3689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">11 11 11 30 30 30 7 7 7 30 30 30 28 28 28 50 50 50 18 18 50 50 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 15 15 7 7 12 12 7 7 16 16 7 7 13 13 7 7 17 17 7 7 14 14 5 5 5 31 31 31 32 32 32 8 8 33 33 9 9 34 34 10 10 35 35 8 8 36 36 9 9 37 37 10 10 38 38 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 18 18 18 28 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">8 9 10 8 9 10 18 31 32 18 31 32 11 39 40 11 39 40 4 29 4 29 12 15 12 15 12 15 13 16 13 16 13 16 14 17 14 17 14 17 19 33 19 33 22 36 22 36 20 34 20 34 23 37 23 37 21 35 21 35 24 38 24 38 6 39 40 6 39 40 6 39 40 25 41 25 41 26 42 26 42 27 43 27 43 25 44 25 44 26 45 26 45 27 46 27 46 22 47 22 47 23 48 23 48 24 49 24 49 19 47 19 47 20 48 20 48 21 49 21 49 1 2 3 1 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-55.0525 -176.5894 69.7507 67.5511 -53.9858 -167.6457 -159.7835 78.6679 -40.0899 77.8154 -43.7333 -162.4911 99.7771 -22.2073 -138.64 -73.8677 164.1479 47.7152 3.7274 -177.7383 176.9893 -4.4763 96.3058 -78.4743 -144.9085 40.3114 -26.7714 158.4485 153.7711 -29.7161 35.4435 -148.0438 -88.1846 88.3282 -164.4458 19.7752 -43.3425 140.8784 79.4435 -96.3355 -176.3442 3.5942 -1.5416 178.3969 176.4044 -3.907 1.4929 -178.8185 178.2302 -1.5342 1.6709 -178.0935 -178.3943 0.7419 -1.849 177.2872 -177.9625 1.4873 -2.0951 177.3548 177.9712 -0.9449 2.1693 -176.7468 174.9696 -63.5734 54.5171 -61.6695 59.7875 177.878 55.5402 176.9972 -64.9123 0.6635 -179.5206 -179.2759 0.5401 -0.4505 179.7734 179.3161 -0.46 0.6703 -179.7311 -178.7831 0.8155 -0.5628 179.6123 179.746 -0.079 0.8097 -179.597 -178.3332 1.2601 -0.8231 179.7483 178.0981 -1.3304 0.2883 -179.9828 -179.5272 0.2018 -0.6071 179.825 179.1686 -0.3993 0.7017 -179.9068 -178.8963 0.4952 -0.3377 179.9332 179.487 -0.2421 0.4282 179.9959 -179.1638 0.4038 -0.6267 179.9825 178.8005 -0.5904 119.067 -0.7093 -120.1603 -59.5536 -179.33 61.219</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19281 LenP2D= 59402.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 6.45D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 276</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00079 0.00135 0.00245 0.00408 0.00458 0.00862 0.01025 0.01054 0.01291 0.01420 0.01580 0.01647 0.01866 0.02015 0.02051 0.02062 0.02075 0.02081 0.02089 0.02102 0.02105 0.02107 0.02110 0.02113 0.02115 0.02117 0.02118 0.02119 0.02119 0.02120 0.02122 0.02123 0.02125 0.02132 0.02144 0.02230 0.02503 0.02620 0.03333 0.04180 0.04405 0.05332 0.05489 0.06317 0.08448 0.08740 0.09250 0.09419 0.09941 0.10731 0.12115 0.12333 0.12734 0.15080 0.15917 0.15977 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16019 0.16044 0.16055 0.17687 0.19894 0.20879 0.21350 0.21984 0.22000 0.22001 0.22005 0.22017 0.22021 0.22221 0.22346 0.22951 0.23358 0.23739 0.24001 0.24567 0.24905 0.25170 0.25781 0.26909 0.27205 0.28181 0.28788 0.29783 0.30965 0.31314 0.31973 0.32066 0.32254 0.32411 0.32456 0.32912 0.33709 0.34341 0.34708 0.34772 0.34785 0.34883 0.34909 0.34923 0.34949 0.34962 0.34972 0.34977 0.34991 0.35021 0.35040 0.35065 0.35470 0.41558 0.41613 0.41692 0.41899 0.41952 0.42031 0.42826 0.43201 0.44701 0.44992 0.45366 0.45528 0.45574 0.45591 0.45741 0.45885 0.46012 0.46098 0.46180 0.46400 0.47102 0.48786 0.51195 0.56623 0.96919</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.14471031D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173728 0.00000135 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000104 0.000016 0.008732 0.001737</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.267632e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">29 29 29 28 7 11 30 18 28 50 8 9 10 12 15 13 16 14 17 18 31 32 19 33 20 34 21 35 22 36 23 37 24 38 39 40 25 41 26 42 27 43 25 44 26 45 27 46 47 48 49 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4039 1.4028 1.4317 1.2591 1.5052 1.4777 1.0308 1.4735 1.371 1.0229 1.5572 1.5563 1.555 1.4194 1.4213 1.419 1.4169 1.4182 1.4172 1.5478 1.112 1.1049 1.4132 1.0954 1.4103 1.0956 1.4119 1.0953 1.4108 1.096 1.4138 1.0943 1.4118 1.0954 1.1043 1.1045 1.4125 1.096 1.4148 1.0959 1.4139 1.0959 1.4145 1.0959 1.4124 1.0961 1.4136 1.0962 1.0956 1.0957 1.0957 1.5565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 7 11 18 18 28 5 5 5 8 8 9 7 7 12 7 7 13 7 7 14 5 5 5 18 18 31 8 8 19 9 9 20 10 10 21 8 8 22 9 9 23 10 10 24 6 6 6 11 11 39 12 12 25 13 13 26 14 14 27 15 15 25 16 16 26 17 17 27 19 19 22 20 20 23 21 21 24 4 4 6 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">11 30 30 28 50 50 8 9 10 9 10 10 12 15 15 13 16 16 14 17 17 18 31 32 31 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 11 39 40 39 40 40 25 41 41 26 42 42 27 43 43 25 44 44 26 45 45 27 46 46 22 47 47 23 48 48 24 49 49 6 29 29 2 3 28 3 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">117.363 109.3682 111.0323 121.6557 119.2371 119.0471 108.1654 107.8441 109.5632 112.1101 113.8017 105.1864 121.6674 119.7878 117.8673 120.4937 120.8685 118.4905 121.3242 119.9955 118.3858 108.6986 113.8146 108.2546 109.2817 109.5069 107.2158 121.1104 119.786 119.1028 120.8445 119.7955 119.3595 120.8031 119.9478 119.2485 121.1987 119.5676 119.2327 120.7367 119.1352 120.121 120.952 118.38 120.6561 112.0533 107.1753 109.3749 110.2319 109.5999 108.3091 120.3577 119.576 120.0653 120.3107 119.6296 120.0597 120.3678 119.5916 120.04 120.2883 119.6717 120.04 120.3593 119.6174 120.0215 120.2534 119.7524 119.9909 119.1644 120.4341 120.4007 119.2489 120.3443 120.4061 119.2255 120.3445 120.4279 126.6574 119.723 113.6163 107.6296 106.5843 111.5695 106.6198 111.4759 112.6382</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">11 11 11 30 30 30 7 7 7 30 30 30 28 28 28 50 50 50 18 18 50 50 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 15 15 7 7 12 12 7 7 16 16 7 7 13 13 7 7 17 17 7 7 14 14 5 5 5 31 31 31 32 32 32 8 8 33 33 9 9 34 34 10 10 35 35 8 8 36 36 9 9 37 37 10 10 38 38 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 4 4 4 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 18 18 18 28 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">8 9 10 8 9 10 18 31 32 18 31 32 11 39 40 11 39 40 4 29 4 29 12 15 12 15 12 15 13 16 13 16 13 16 14 17 14 17 14 17 19 33 19 33 22 36 22 36 20 34 20 34 23 37 23 37 21 35 21 35 24 38 24 38 6 39 40 6 39 40 6 39 40 25 41 25 41 26 42 26 42 27 43 27 43 25 44 25 44 26 45 26 45 27 46 27 46 22 47 22 47 23 48 23 48 24 49 24 49 19 47 19 47 20 48 20 48 21 49 21 49 1 2 3 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-57.0001 -178.4514 67.5664 70.6098 -50.8416 -164.8238 -163.7465 74.2186 -44.8751 69.4502 -52.5848 -171.6784 100.4995 -20.5479 -137.7569 -76.654 162.2986 45.0896 1.6859 -178.9881 178.8447 -1.8293 89.4095 -80.955 -151.8136 37.8219 -32.589 157.0465 161.0919 -23.3859 42.1256 -142.3521 -82.0439 93.4783 -160.1062 26.2268 -38.8838 147.4493 84.2085 -89.4584 -171.8632 8.4694 -1.3209 179.0117 171.9463 -8.4414 1.2197 -179.168 176.4099 -3.8486 0.7828 -179.4758 -176.7698 2.2651 -1.1597 177.8752 -174.8663 4.8581 -1.1004 178.6241 175.1279 -3.6244 1.2765 -177.4758 -178.9895 -59.7235 59.3958 -54.2383 65.0278 -175.8529 62.9287 -177.8053 -58.6859 0.5915 -179.7691 -179.7389 -0.0995 0.0084 179.9969 -179.7342 0.2543 0.2324 179.9642 -179.494 0.2378 -0.386 179.6882 180.0004 0.0747 0.7509 -179.7275 -178.2745 1.2471 -0.5839 -179.9117 178.1401 -1.1877 0.2788 179.949 -179.3589 0.3114 -0.4357 179.8752 179.5758 -0.1133 0.4832 179.9449 -179.2474 0.2143 -0.3798 179.9498 179.5457 -0.1247 0.0599 179.7488 -179.4597 0.2292 -0.3097 -179.7709 179.0165 -0.4448 62.4774 -57.8866 -177.6943 -116.9 122.736</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-6.331485"
                                 y3="1.142122"
                                 z3="1.504986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.724145"
                                 y3="-0.887334"
                                 z3="1.027206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.806284"
                                 y3="0.381476"
                                 z3="-0.403812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.274737"
                                 y3="-1.47351"
                                 z3="1.940482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.241969"
                                 y3="-0.234422"
                                 z3="1.115988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.419436"
                                 y3="0.583183"
                                 z3="1.363041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.323269"
                                 y3="-0.096316"
                                 z3="0.073008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.005605"
                                 y3="-1.09432"
                                 z3="-1.050801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.676094"
                                 y3="-0.381154"
                                 z3="0.746054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.439644"
                                 y3="1.355542"
                                 z3="-0.405574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.145949"
                                 y3="-0.064187"
                                 z3="0.59237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.318859"
                                 y3="-0.699423"
                                 z3="-2.207178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.754497"
                                 y3="-0.861338"
                                 z3="-0.013788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.141567"
                                 y3="1.642919"
                                 z3="-1.588478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.312005"
                                 y3="-2.453606"
                                 z3="-0.872738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.869645"
                                 y3="-0.097031"
                                 z3="2.105715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.933377"
                                 y3="2.414717"
                                 z3="0.360598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.03666"
                                 y3="0.276638"
                                 z3="1.806653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.02641"
                                 y3="-1.640139"
                                 z3="-3.182679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.995524"
                                 y3="-1.086356"
                                 z3="0.58648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.293995"
                                 y3="2.963015"
                                 z3="-2.01701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.965836"
                                 y3="-3.392368"
                                 z3="-1.847033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.112136"
                                 y3="-0.326926"
                                 z3="2.704238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.086144"
                                 y3="3.735862"
                                 z3="-0.071782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.298187"
                                 y3="-2.987769"
                                 z3="-3.007563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.176469"
                                 y3="-0.825921"
                                 z3="1.948606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.760174"
                                 y3="4.013811"
                                 z3="-1.26354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.408798"
                                 y3="-0.373364"
                                 z3="1.45504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.803261"
                                 y3="0.068851"
                                 z3="0.900455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.325741"
                                 y3="-1.158107"
                                 z3="1.563195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.53225"
                                 y3="-0.967713"
                                 z3="0.070202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.172823"
                                 y3="0.761881"
                                 z3="-0.152153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.045337"
                                 y3="0.345581"
                                 z3="-2.358464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.632139"
                                 y3="-1.058503"
                                 z3="-1.07899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.579635"
                                 y3="0.834767"
                                 z3="-2.174591">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.82886"
                                 y3="-2.785432"
                                 z3="0.028928">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.055212"
                                 y3="0.318704"
                                 z3="2.701974">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.432267"
                                 y3="2.212774"
                                 z3="1.308665">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.054451"
                                 y3="-0.573823"
                                 z3="2.530399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.632643"
                                 y3="1.157901"
                                 z3="2.355613">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.553093"
                                 y3="-1.319112"
                                 z3="-4.080337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.824811"
                                 y3="-1.46237"
                                 z3="-0.010339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.835946"
                                 y3="3.174213"
                                 z3="-2.937363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.214532"
                                 y3="-4.442611"
                                 z3="-1.700181">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.250236"
                                 y3="-0.109205"
                                 z3="3.76206">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.68547"
                                 y3="4.550356"
                                 z3="0.529047">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.029465"
                                 y3="-3.719478"
                                 z3="-3.767262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.142951"
                                 y3="-1.004373"
                                 z3="2.415438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.878316"
                                 y3="5.04187"
                                 z3="-1.599312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.565187"
                                 y3="1.479627"
                                 z3="0.906229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                        </bondArray>
                        <formula concise="C23H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.2541095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,19,22,20,23,21,24,12,15,13,16,14,17,18,11,8,9,10,28,7,29,1,2,3,6,5,4/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,29.1/rA:50FFFO1NNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s7;s5;s8;s9;s10;s8;s9;s10;s6s11;s12;s13;s14;s15;s16;s17;s19s22;s20s23;s21s24;s4s6;s1s2s3s28;s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2356839 0.0850811 0.0809519</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="332">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1242 1.8284 -1.2228</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6741</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-195.0559 -160.6687 -159.7076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.1147 6.1070 5.2853</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.2452 11.1420 12.1031 -14.1147 6.1070 5.2853</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">243.4267 26.6441 -46.9387 15.0955 21.5891 -47.7558 28.1011 7.8145 -40.9162 -30.4968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12218.4773 -3027.5117 -2635.3497 -347.4846 746.3387 -47.4822 -65.3893 538.0360 -72.2985 -2562.0894 -2321.8651 -980.8926 -6.7697 123.3886 9.4630</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-6.763757"
                                 y3="-0.018688"
                                 z3="2.038194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.290701"
                                 y3="-0.879753"
                                 z3="-0.003046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.848437"
                                 y3="1.306591"
                                 z3="0.433855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.22778"
                                 y3="-1.573808"
                                 z3="1.972862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.223076"
                                 y3="-0.15409"
                                 z3="1.03108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.470764"
                                 y3="0.567019"
                                 z3="1.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.332021"
                                 y3="-0.083709"
                                 z3="0.015732">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.12325"
                                 z3="-1.104077">
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                           </atom>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.262197"
                                 y3="-0.785039"
                                 z3="-2.247869">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="3.820212"
                                 y3="-0.780796"
                                 z3="0.018553">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.121093"
                                 y3="1.662751"
                                 z3="-1.730597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-2.492688"
                                 z3="-0.900933">
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.796251"
                                 y3="-0.178216"
                                 z3="2.146424">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="2.459797"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.067446"
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                                 z3="1.762999">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.147294"
                                 y3="-1.773711"
                                 z3="-3.17085">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.056295"
                                 y3="-0.98213"
                                 z3="0.667093">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.336321"
                                 y3="2.996788"
                                 z3="-2.139862">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.944719"
                                 y3="-3.483225"
                                 z3="-1.818655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.032624"
                                 y3="-0.387238"
                                 z3="2.799511">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.273825"
                                 y3="3.794991"
                                 z3="-0.094631">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.193816"
                                 y3="-3.128657"
                                 z3="-2.963798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="5.169048"
                                 y3="-0.79078"
                                 z3="2.064308">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.909307"
                                 y3="4.071688"
                                 z3="-1.326626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.409806"
                                 y3="-0.423352"
                                 z3="1.49471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.824735"
                                 y3="-0.01051"
                                 z3="0.994576">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.294835"
                                 y3="-1.038937"
                                 z3="1.55488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.57243"
                                 y3="-0.791786"
                                 z3="-0.025609">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-1.150203"
                                 y3="0.938987"
                                 z3="-0.129311">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-0.017398"
                                 y3="0.258898"
                                 z3="-2.42635">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="3.749478"
                                 y3="-0.937656"
                                 z3="-1.063446">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="2.466842"
                                 y3="0.844142"
                                 z3="-2.370897">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="1.934468"
                                 y3="-2.786743"
                                 z3="-0.019466">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="1.925312"
                                 y3="0.161634"
                                 z3="2.715177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.599167"
                                 y3="2.237676"
                                 z3="1.28009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.050847"
                                 y3="-0.491467"
                                 z3="2.467073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.700384"
                                 y3="1.255698"
                                 z3="2.29331">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.737634"
                                 y3="-1.483927"
                                 z3="-4.047582">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="5.93127"
                                 y3="-1.288407"
                                 z3="0.082592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.841467"
                                 y3="3.196021"
                                 z3="-3.091812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.210895"
                                 y3="-4.531183"
                                 z3="-1.6400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.107829"
                                 y3="-0.22671"
                                 z3="3.881141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.952214"
                                 y3="4.618714"
                                 z3="0.55318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.123704"
                                 y3="-3.896282"
                                 z3="-3.678114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.128638"
                                 y3="-0.949025"
                                 z3="2.569048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.077339"
                                 y3="5.106839"
                                 z3="-1.644193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.743235"
                                 y3="1.457292"
                                 z3="0.941142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                        </bondArray>
                        <formula concise="C23H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.2541095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,19,22,20,23,21,24,12,15,13,16,14,17,18,11,8,9,10,28,7,29,1,2,3,6,5,4/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,29.1/rA:50FFFO1NNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s7;s5;s8;s9;s10;s8;s9;s10;s6s11;s12;s13;s14;s15;s16;s17;s19s22;s20s23;s21s24;s4s6;s1s2s3s28;s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.397201 6.620144 7.578553 4.344995 5.980373 8.029708 0.000000 11.028650 11.119478 10.647160 8.656707 4.818654 8.024777 4.760982 5.926134 3.448581 5.361473 6.237477 7.257091 3.912712 6.245700 5.965783 2.175277 5.405150 6.554674 8.380325 3.435164 7.055611 7.286826 1.096060 6.325537 8.402022 2.178358 7.101448 8.847815 10.345764 4.539838 6.917177 6.714870 7.552334 5.008273 6.551911 5.147037 2.504728 5.014915 6.324475 6.201135 9.376766 4.345240 7.870250 7.576523 0.000000 9.123979 9.110563 7.565266 8.197266 4.851772 6.052908 4.748250 5.976868 5.293571 3.450188 5.017571 6.125565 6.137259 3.914030 7.269615 5.380467 2.175066 5.359679 7.479332 6.944487 3.434948 8.441982 6.292414 1.096180 8.542017 7.023376 2.179205 7.420254 8.218977 5.783127 5.998527 4.292591 5.368961 6.427395 5.009163 7.492232 5.048437 2.514435 6.228589 4.623225 7.827185 7.739931 4.345031 9.412628 6.671683 0.000000 9.581348 7.787004 8.760751 7.360086 6.025012 7.520296 5.504484 3.956035 6.305060 6.357108 5.883339 3.445918 6.239076 6.303554 3.444447 7.501693 7.598654 7.175813 2.182471 7.362438 7.478794 2.183971 8.458610 8.599426 1.095589 8.404331 8.552847 7.562409 8.332768 5.976941 5.007744 6.085026 4.340938 5.530958 5.558000 4.341988 7.844700 7.920339 7.284914 8.042806 2.516520 7.589903 7.709524 2.517571 9.408186 9.569044 0.000000 12.936815 12.683077 12.373244 10.392361 6.154098 9.792707 5.502338 6.285023 3.947606 6.044738 7.627567 7.592411 3.444147 6.431852 6.101471 3.446383 6.508810 8.338870 8.544814 2.183677 7.219760 7.248939 2.182199 7.291781 8.401505 1.095727 7.628013 10.606099 12.093093 5.921982 8.127940 7.989196 8.011668 4.342296 6.405252 5.260101 4.350042 6.510877 8.192907 8.138207 9.550476 2.517260 7.748047 7.398117 2.515352 7.865036 9.316927 0.000000 10.862596 10.419057 9.032058 9.872621 6.186498 7.774666 5.500239 6.340284 6.019714 3.948680 6.377382 6.194626 6.361334 3.445449 7.670041 6.543501 3.444698 7.164428 7.390646 7.161827 2.182905 8.666167 7.331747 2.183511 8.550579 7.621912 1.095728 9.083984 9.777174 7.154155 7.122808 5.484786 5.338747 6.298351 4.341705 8.060322 6.594108 4.355286 8.079941 6.678803 7.559005 7.663794 2.516092 9.676890 7.943484 2.516469 9.488815 8.416525 0.000000 3.536326 3.583693 2.170697 3.238333 4.282086 1.022894 5.384170 5.800139 6.675943 5.411082 2.964349 5.589395 7.941406 6.447538 6.705951 6.847807 4.950165 2.165571 6.346546 9.135513 6.987391 7.348612 8.204865 5.631035 7.195822 9.259811 6.627901 2.070647 2.547537 4.786840 3.271904 2.852774 5.163140 8.117567 7.064744 7.153385 6.079338 4.424967 2.998383 2.458096 6.524705 10.093167 7.914935 8.189476 8.550944 5.673830 7.943507 10.290495 7.340451 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2262142 0.0838657 0.0797328</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 309 310 311 312 313 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19213 LenP2D= 58956.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 6.91D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 306 307 308 309 311 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.09276220004</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.01869219520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074070004840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.39749941799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378807222795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.21235125813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.185148159867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.54970959040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337358332273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58127215892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031562568516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58229085119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001018692274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58258310508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292253889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58262479227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041687191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58263693665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012144382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58286723593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230299279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287884468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011608747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287658711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002257565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287927381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002686694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287929947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287930155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287930171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287930174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.58287930167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1371.58287930</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.366436232025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.598442951589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.164870925781e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353306 IEndB=      353306 NGot=   402653184 MDV=   402427075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402427075 LenY=   402316410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.62256823e+00 7.19339842e-01 -4.81073294e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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:integer" dictRef="x:elementType" size="50">9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013328894 0.060209885 0.042021531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033932022 -0.056349165 0.013149806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017728293 0.015457739 -0.071138452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008230999 -0.065635594 0.028216436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004506298 0.005352886 -0.008608389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772679 -0.007016448 0.005265564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002638103 -0.003023795 0.007631563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008236808 0.008785151 0.003582271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007907533 -0.002697209 -0.003084225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004691045 -0.006921293 0.001317914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003866002 0.001165376 0.005637736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004584714 0.005548337 -0.003180524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002088883 -0.000701139 -0.006281114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109317 -0.003399127 -0.003781561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579886 -0.004817478 0.005174045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006557579 0.003700877 0.006727849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004516835 0.000220134 0.007169665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003485872 0.003137899 0.002628478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005491006 0.002967010 -0.007562111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006634228 -0.002415917 -0.005994365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005403624 0.000857402 -0.007508777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841304 -0.009437216 0.003234243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206051 0.002057915 0.008611731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892023 0.006373567 0.005499471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002586141 -0.007231603 -0.008555250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009702107 -0.002123054 0.004936512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899927 0.010484993 -0.003642067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005932127 0.060352628 -0.023700753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029608526 -0.015202095 0.013708633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001931734 -0.000768668 0.002161998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663578 0.000933977 0.001401703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002092774 -0.002253260 0.005657752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421888 0.002557766 -0.000152479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680428 -0.001547382 -0.002588837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623107 -0.002066443 -0.001955952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002064620 -0.000422059 0.002488845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050012 -0.000326780 -0.000849697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001174896 -0.003145926 0.001499952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003751164 0.005660606 -0.006774337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623994 -0.003944737 -0.004913376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002477996 0.001292741 -0.003655021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003704969 -0.001653234 -0.002757311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002525372 0.000826442 -0.004057537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986812 -0.004353968 0.000658388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000706269 0.001049681 0.004722185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001780303 0.003960403 0.002836777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001079215 -0.003292540 -0.003574754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004773460 -0.000935254 0.002295616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544805 0.005131727 -0.001666159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004952665 0.003596243 -0.002253615</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071138452</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013867222</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61187220212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193865240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066450284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193810055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000551850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193900839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000907842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193905179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193909703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193909830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193909832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61193909838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1371.61193910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.364914494204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.530767867401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.131997831403e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353306 IEndB=      353306 NGot=   402653184 MDV=   402427075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402427075 LenY=   402316410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-24.324065 -24.319567 -24.319474 -18.773175 -14.066129 -14.003094 -10.167284 -10.044957 -9.967639 -9.956364 -9.936826 -9.921825 -9.921763 -9.920983 -9.911510 -9.911212 -9.910872 -9.910670 -9.910555 -9.910152 -9.909380 -9.909272 -9.908842 -9.908589 -9.908569 -9.908169 -9.907081 -9.905787 -9.905441 -1.206739 -1.129880 -1.129740 -0.987468 -0.885294 -0.852285 -0.785449 -0.778190 -0.776685 -0.731203 -0.708527 -0.683578 -0.682029 -0.677023 -0.675560 -0.673040 -0.664426 -0.615650 -0.588030 -0.569178 -0.557915 -0.557088 -0.552805 -0.543938 -0.541989 -0.536255 -0.532602 -0.529452 -0.513334 -0.475846 -0.473364 -0.467715 -0.454297 -0.445158 -0.425579 -0.418866 -0.414293 -0.411100 -0.407231 -0.403784 -0.402968 -0.401167 -0.399873 -0.395584 -0.391528 -0.388825 -0.379564 -0.378136 -0.377734 -0.373472 -0.372155 -0.370594 -0.362074 -0.359643 -0.355175 -0.350793 -0.340238 -0.326277 -0.324512 -0.322601 -0.319485 -0.309940 -0.307289 -0.301389 -0.300437 -0.292378 -0.253129 -0.244592 -0.241217 -0.233560 -0.233126 -0.228566 -0.225794 -0.213781 -0.191902 -0.078840 -0.056295 -0.050468 -0.046724 -0.044887 -0.030926 -0.027769 0.007128 0.029494 0.043384 0.054695 0.078031 0.079219 0.080093 0.082932 0.087371 0.092451 0.097328 0.099094 0.108100 0.111187 0.123168 0.125502 0.128284 0.130331 0.131082 0.133678 0.134381 0.139091 0.144278 0.145329 0.150204 0.158300 0.160767 0.172944 0.175449 0.179386 0.183558 0.189265 0.199816 0.205146 0.207015 0.217864 0.219111 0.224292 0.226566 0.232108 0.235823 0.243069 0.245608 0.249343 0.253647 0.261263 0.264105 0.270975 0.271894 0.278086 0.281419 0.284141 0.288335 0.290919 0.296022 0.299136 0.306356 0.313227 0.319631 0.324664 0.332544 0.339965 0.340758 0.346894 0.349775 0.353324 0.355140 0.361695 0.365318 0.367869 0.368229 0.371485 0.377587 0.381778 0.388659 0.391273 0.395636 0.401365 0.402957 0.405275 0.414001 0.416253 0.420554 0.421526 0.427205 0.432040 0.435670 0.436999 0.442503 0.444516 0.468616 0.475397 0.479819 0.485334 0.490299 0.498069 0.500752 0.505183 0.523948 0.538918 0.541038 0.553720 0.559795 0.564673 0.583361 0.591624 0.595443 0.600182 0.606330 0.610792 0.616259 0.623542 0.628065 0.632375 0.638254 0.655781 0.663124 0.671522 0.679946 0.688144 0.696156 0.701414 0.712016 0.715087 0.717721 0.726515 0.740040 0.746114 0.759130 0.776731 0.805310 0.814097 0.826010 0.837583 0.844686 0.856205 0.864710 0.879969 0.887435 0.897694 0.903433 0.915249 0.916965 0.923990 0.928771 0.935137 0.944655 0.950400 0.957087 0.964652 0.971818 0.985782 0.993274 1.010788 1.026768 1.028591 1.032361 1.047497 1.065047 1.067193 1.071943 1.082097 1.087312 1.123541 1.137100 1.143288 1.153110 1.160072 1.168574 1.175235 1.194813 1.204249 1.225110 1.240386 1.249063 1.258907 1.278734 1.307762 1.361694 1.378803 1.385016 1.400850 1.422839 1.452115 1.508781 1.523202 1.550059 1.644384 1.668464 1.772959 1.820691 2.117327 22.221852 22.284375 22.383221 22.403742 22.428397 22.514852 22.548184 22.551095 22.554287 22.564980 22.574136 22.591981 22.617934 22.635832 22.656663 22.682728 22.690928 22.698438 22.721109 22.763672 22.773214 22.781457 22.806479 31.435681 31.577396 41.515588 52.885029 52.900430 53.023813</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">37.167077 37.166816 37.166840 29.117373 22.045716 22.047182 15.964959 15.957088 15.958256 15.957721 15.957747 15.952858 15.955113 15.954353 15.955323 15.955289 15.956212 15.955454 15.955286 15.956269 15.955464 15.955301 15.956282 15.953367 15.954386 15.953918 15.953962 15.953940 15.954254 3.295487 3.871977 3.872860 2.514904 2.107032 1.677132 1.536991 1.490368 1.490966 1.596286 1.891085 1.589365 1.599469 1.628091 1.661717 1.653678 2.144421 1.803140 1.797754 1.604478 1.655987 1.435857 1.610925 1.515941 1.531235 1.524384 2.742503 2.671794 1.399095 1.058144 1.038255 1.249983 1.268923 1.259248 1.436609 1.553010 1.629191 1.684822 2.519787 1.743910 2.503583 1.933620 1.592661 1.757460 1.680123 1.521986 3.118245 1.202829 1.218568 2.255930 1.236251 1.972815 2.567649 3.512806 1.492998 1.775510 1.192706 1.087336 1.072283 1.125721 1.260250 1.375831 1.378657 1.376011 1.402944 1.460736 2.005747 2.479108 1.186337 1.148880 1.135770 1.241881 1.165026 1.256981 1.711401 2.459566 1.387068 1.373014 1.386331 1.416003 1.461977 1.487878 3.294583 3.484049 2.058346 1.373161 2.213313 2.450729 1.603362 1.329535 1.212986 1.338987 1.515389 1.591405 1.517606 1.426377 1.219902 1.384686 1.344901 1.214681 1.155288 1.186813 1.370853 1.290417 1.724627 1.282768 1.461471 1.430305 1.467551 1.465276 1.418367 1.895254 1.558257 1.808641 1.581376 1.353107 1.138379 1.517618 1.235357 1.120670 1.469042 1.293210 1.308607 1.416222 1.355956 1.310318 1.380468 1.351765 1.525817 1.401232 1.500803 1.595788 1.619267 1.496693 1.566257 1.367033 1.521905 1.460281 1.944426 1.568072 1.766070 1.591025 1.655506 1.857488 1.870092 1.764378 1.694278 1.802252 1.834361 1.683767 1.716100 1.859508 1.627904 1.606913 1.827237 1.556298 1.832485 1.928235 1.729497 1.885270 1.659468 1.820064 1.697545 1.838933 1.787208 1.961366 1.948154 2.086900 2.223831 2.150599 2.177353 2.054915 2.476059 2.033000 2.472005 2.554253 2.265126 2.328904 2.346996 2.287552 2.139464 2.008387 2.061276 1.907039 1.898656 1.775003 1.787163 2.006823 2.383578 2.172504 2.385706 2.625625 2.956231 2.496496 2.581110 2.427560 2.360521 2.129367 2.228572 2.311424 2.169519 1.874281 2.392526 2.510912 2.912070 2.605929 2.566329 2.794149 3.053993 2.631922 2.762762 2.573323 2.643901 2.770745 2.768150 2.647941 2.854091 3.144547 2.835107 2.846620 2.917118 2.898765 2.818581 2.908634 2.923787 2.952776 2.928801 2.853394 3.331360 2.896878 2.817321 2.819518 2.870247 2.796593 2.945534 2.887653 3.025310 2.964234 2.945963 3.001131 3.340351 3.088580 2.959955 2.918471 2.929461 2.695244 2.658819 2.785735 2.691554 2.953946 2.566397 2.889520 3.073346 2.727117 2.918911 2.768658 2.904370 2.836424 2.729810 2.983076 2.897165 2.828587 2.893159 2.988221 3.522364 3.314968 2.904601 3.012207 3.021572 4.864760 4.291745 6.251433 6.336495 6.442526 57.407504 57.409061 57.405609 57.406656 57.381459 57.410772 57.410402 57.408483 57.406298 57.406104 57.407695 57.401090 57.384456 57.390683 57.400769 57.397770 57.398425 57.400374 57.403776 57.382710 57.397220 57.381420 57.391706 80.074094 80.070103 105.845165 135.442531 135.439219 135.434311</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.364914494204D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19247.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T16:58:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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="50">F F F O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.136502 -0.111565 -0.138462 -0.170517 -0.393442 -0.350883 0.002233 0.386293 0.343048 0.353283 -0.379545 -0.405774 -0.361243 -0.361054 -0.403379 -0.412546 -0.384312 -0.400886 -0.274679 -0.267434 -0.268754 -0.259227 -0.233955 -0.247954 -0.248765 -0.250567 -0.251923 0.125186 0.264647 0.269187 0.254799 0.227321 0.274572 0.257216 0.251142 0.269141 0.268645 0.262647 0.249894 0.238268 0.233033 0.231083 0.232229 0.233022 0.228692 0.228951 0.235140 0.232873 0.233665 0.327158</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        z3="2.46707253"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.70038415"
                        y3="1.25569786"
                        z3="2.29331023"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.73763368"
                        y3="-1.48392737"
                        z3="-4.04758215"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.93127039"
                        y3="-1.28840716"
                        z3="0.08259157"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8414674"
                        y3="3.19602122"
                        z3="-3.0918122"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.21089472"
                        y3="-4.53118292"
                        z3="-1.63999956"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.10782893"
                        y3="-0.22670994"
                        z3="3.88114052"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.95221445"
                        y3="4.61871373"
                        z3="0.55317977"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.12370373"
                        y3="-3.89628231"
                        z3="-3.67811437"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.12863757"
                        y3="-0.94902503"
                        z3="2.56904759"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.07733901"
                        y3="5.10683863"
                        z3="-1.64419257"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.74323459"
                        y3="1.45729207"
                        z3="0.94114245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.2541095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,19,22,20,23,21,24,12,15,13,16,14,17,18,11,8,9,10,28,7,29,1,2,3,6,5,4/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,29.1/rA:50FFFO1NNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s7;s5;s8;s9;s10;s8;s9;s10;s6s11;s12;s13;s14;s15;s16;s17;s19s22;s20s23;s21s24;s4s6;s1s2s3s28;s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H21F3N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-6.76376"
                        y3="-0.01869"
                        z3="2.03819"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.2907"
                        y3="-0.87975"
                        z3="-0.00305"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.84844"
                        y3="1.30659"
                        z3="0.43386"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.22778"
                        y3="-1.57381"
                        z3="1.97286"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.22308"
                        y3="-0.15409"
                        z3="1.03108"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.47076"
                        y3="0.56702"
                        z3="1.3648"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.33202"
                        y3="-0.08371"
                        z3="0.01573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.03165"
                        y3="-1.12325"
                        z3="-1.10408"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.67086"
                        y3="-0.38422"
                        z3="0.75016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47082"
                        y3="1.3755"
                        z3="-0.50343"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.15578"
                        y3="0.06544"
                        z3="0.5472"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2622"
                        y3="-0.78504"
                        z3="-2.24787"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.82021"
                        y3="-0.7808"
                        z3="0.01855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.12109"
                        y3="1.66275"
                        z3="-1.7306"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.35325"
                        y3="-2.49269"
                        z3="-0.90093"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.79625"
                        y3="-0.17822"
                        z3="2.14642"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.06351"
                        y3="2.4598"
                        z3="0.31317"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.06745"
                        y3="0.35912"
                        z3="1.7630"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.14729"
                        y3="-1.77371"
                        z3="-3.17085"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0563"
                        y3="-0.98213"
                        z3="0.66709"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.33632"
                        y3="2.99679"
                        z3="-2.13986"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.94472"
                        y3="-3.48323"
                        z3="-1.81866"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.03262"
                        y3="-0.38724"
                        z3="2.79951"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.27382"
                        y3="3.79499"
                        z3="-0.09463"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.19382"
                        y3="-3.12866"
                        z3="-2.9638"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.16905"
                        y3="-0.79078"
                        z3="2.06431"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.90931"
                        y3="4.07169"
                        z3="-1.32663"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.40981"
                        y3="-0.42335"
                        z3="1.49471"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.82474"
                        y3="-0.01051"
                        z3="0.99458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.29484"
                        y3="-1.03894"
                        z3="1.55488"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.57243"
                        y3="-0.79179"
                        z3="-0.02561"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.1502"
                        y3="0.93899"
                        z3="-0.12931"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.0174"
                        y3="0.2589"
                        z3="-2.42635"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.74948"
                        y3="-0.93766"
                        z3="-1.06345"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.46684"
                        y3="0.84414"
                        z3="-2.3709"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.93447"
                        y3="-2.78674"
                        z3="-0.01947"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.92531"
                        y3="0.16163"
                        z3="2.71518"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.59917"
                        y3="2.23768"
                        z3="1.28009"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.05085"
                        y3="-0.49147"
                        z3="2.46707"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.70038"
                        y3="1.2557"
                        z3="2.29331"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.73763"
                        y3="-1.48393"
                        z3="-4.04758"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.93127"
                        y3="-1.28841"
                        z3="0.08259"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.84147"
                        y3="3.19602"
                        z3="-3.09181"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.2109"
                        y3="-4.53118"
                        z3="-1.6400"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.10783"
                        y3="-0.22671"
                        z3="3.88114"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.95221"
                        y3="4.61871"
                        z3="0.55318"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.1237"
                        y3="-3.89628"
                        z3="-3.67811"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.12864"
                        y3="-0.94903"
                        z3="2.56905"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.07734"
                        y3="5.10684"
                        z3="-1.64419"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.74324"
                        y3="1.45729"
                        z3="0.94114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
               </bondArray>
               <formula concise="C23H21F3N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.2541095999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,19,22,20,23,21,24,12,15,13,16,14,17,18,11,8,9,10,28,7,29,1,2,3,6,5,4/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,29.1/rA:50FFFO1NNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s7;s5;s8;s9;s10;s8;s9;s10;s6s11;s12;s13;s14;s15;s16;s17;s19s22;s20s23;s21s24;s4s6;s1s2s3s28;s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2064.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000278833-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000193 0.000047 0.132169 0.023973</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.404961e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2662.2436204944</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-6.763757"
                                 y3="-0.018688"
                                 z3="2.038194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.290701"
                                 y3="-0.879753"
                                 z3="-0.003046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.848437"
                                 y3="1.306591"
                                 z3="0.433855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.22778"
                                 y3="-1.573808"
                                 z3="1.972862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.223076"
                                 y3="-0.15409"
                                 z3="1.03108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.470764"
                                 y3="0.567019"
                                 z3="1.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.332021"
                                 y3="-0.083709"
                                 z3="0.015732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.031647"
                                 y3="-1.12325"
                                 z3="-1.104077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.670856"
                                 y3="-0.384222"
                                 z3="0.750164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.470816"
                                 y3="1.375503"
                                 z3="-0.503432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.155782"
                                 y3="0.065436"
                                 z3="0.547199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.262197"
                                 y3="-0.785039"
                                 z3="-2.247869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.820212"
                                 y3="-0.780796"
                                 z3="0.018553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.121093"
                                 y3="1.662751"
                                 z3="-1.730597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.353254"
                                 y3="-2.492688"
                                 z3="-0.900933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.796251"
                                 y3="-0.178216"
                                 z3="2.146424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.063507"
                                 y3="2.459797"
                                 z3="0.313168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.067446"
                                 y3="0.35912"
                                 z3="1.762999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.147294"
                                 y3="-1.773711"
                                 z3="-3.17085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.056295"
                                 y3="-0.98213"
                                 z3="0.667093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.336321"
                                 y3="2.996788"
                                 z3="-2.139862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.944719"
                                 y3="-3.483225"
                                 z3="-1.818655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.032624"
                                 y3="-0.387238"
                                 z3="2.799511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.273825"
                                 y3="3.794991"
                                 z3="-0.094631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.193816"
                                 y3="-3.128657"
                                 z3="-2.963798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.169048"
                                 y3="-0.79078"
                                 z3="2.064308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.909307"
                                 y3="4.071688"
                                 z3="-1.326626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.409806"
                                 y3="-0.423352"
                                 z3="1.49471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.824735"
                                 y3="-0.01051"
                                 z3="0.994576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.294835"
                                 y3="-1.038937"
                                 z3="1.55488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.57243"
                                 y3="-0.791786"
                                 z3="-0.025609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.150203"
                                 y3="0.938987"
                                 z3="-0.129311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.017398"
                                 y3="0.258898"
                                 z3="-2.42635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.749478"
                                 y3="-0.937656"
                                 z3="-1.063446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.466842"
                                 y3="0.844142"
                                 z3="-2.370897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.934468"
                                 y3="-2.786743"
                                 z3="-0.019466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.925312"
                                 y3="0.161634"
                                 z3="2.715177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.599167"
                                 y3="2.237676"
                                 z3="1.28009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.050847"
                                 y3="-0.491467"
                                 z3="2.467073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.700384"
                                 y3="1.255698"
                                 z3="2.29331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.737634"
                                 y3="-1.483927"
                                 z3="-4.047582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.93127"
                                 y3="-1.288407"
                                 z3="0.082592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.841467"
                                 y3="3.196021"
                                 z3="-3.091812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.210895"
                                 y3="-4.531183"
                                 z3="-1.6400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.107829"
                                 y3="-0.22671"
                                 z3="3.881141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.952214"
                                 y3="4.618714"
                                 z3="0.55318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.123704"
                                 y3="-3.896282"
                                 z3="-3.678114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.128638"
                                 y3="-0.949025"
                                 z3="2.569048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.077339"
                                 y3="5.106839"
                                 z3="-1.644193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.743235"
                                 y3="1.457292"
                                 z3="0.941142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                        </bondArray>
                        <formula concise="C23H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.2541095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,19,22,20,23,21,24,12,15,13,16,14,17,18,11,8,9,10,28,7,29,1,2,3,6,5,4/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,29.1/rA:50FFFO1NNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s7;s5;s8;s9;s10;s8;s9;s10;s6s11;s12;s13;s14;s15;s16;s17;s19s22;s20s23;s21s24;s4s6;s1s2s3s28;s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.265364 0.000000 2.273341 2.273011 0.000000 2.975541 2.939654 3.645788 0.000000 7.060343 6.635156 6.273240 4.765781 0.000000 3.411791 3.451984 2.658374 2.350735 3.778336 0.000000 8.344831 7.664198 7.325759 6.079650 1.505206 5.030922 0.000000 8.477160 7.408667 7.456871 6.110002 2.480313 5.405929 1.557190 0.000000 9.529143 9.006796 8.691217 7.106426 2.474571 6.245169 1.556335 2.582901 0.000000 8.729938 8.098007 7.379344 6.877824 2.500247 5.344450 1.555022 2.607184 2.471484 0.000000 5.803406 5.250100 4.855340 3.762553 1.477695 2.505833 2.548306 2.987396 3.858309 3.117550 0.000000 8.265692 6.927386 6.993312 6.212618 3.339331 5.367908 2.600053 1.419401 3.866587 3.028492 3.247519 0.000000 10.801859 10.111420 9.900123 8.319758 3.789111 7.535736 2.583995 3.025503 1.418994 3.231370 5.075046 4.218549 0.000000 9.796509 8.955838 8.265900 8.031134 3.811855 6.484672 2.592763 3.056341 3.262899 1.418205 4.298567 3.116848 3.452166 0.000000 8.980257 7.863702 8.251093 6.344366 3.237131 6.145446 2.577577 1.421288 2.984598 3.890338 3.864757 2.433250 3.140368 4.306459 0.000000 9.561951 9.364031 8.936900 7.163436 2.804604 6.359386 2.587035 3.817417 1.416935 3.345528 4.270299 5.108765 2.437095 4.344685 4.089671 0.000000 8.389557 8.083128 7.008525 6.857279 2.837979 5.024754 2.574877 3.853287 3.295904 1.417191 3.273069 4.210697 4.264700 2.435312 5.107358 3.649978 0.000000 4.719514 4.742321 4.118279 2.906423 2.458776 1.473461 3.847781 4.474586 4.902030 4.323082 1.547757 4.777384 6.245560 5.607899 5.189463 4.908288 4.039520 0.000000 8.601850 6.969619 7.415200 6.568721 4.518469 6.090697 3.898562 2.466688 5.024639 4.432939 4.268887 1.413170 5.186451 4.362245 2.814444 6.283587 5.614892 5.707786 0.000000 11.938248 11.367229 11.144767 9.394103 4.917127 8.694676 3.886084 4.399403 2.460633 4.447946 6.300926 5.614198 1.410334 4.621658 4.295696 2.818244 5.283416 7.331279 6.514119 0.000000 10.457565 9.696343 8.744773 8.994013 4.944564 7.204767 3.891615 4.444068 4.460425 2.460806 5.292249 4.314611 4.596828 1.411905 5.712768 5.353918 2.815275 6.448471 5.476216 5.577548 0.000000 9.289720 7.901000 8.611800 6.691504 4.441272 6.784936 3.882227 2.467318 4.379749 5.061011 4.754194 2.816073 4.352806 5.279458 1.410772 5.483895 6.314926 6.055163 2.437901 5.416593 6.635533 0.000000 10.829463 10.708312 10.300522 8.386034 4.206467 7.698690 3.890349 4.978511 2.460537 4.536469 5.674274 6.312718 2.816689 5.327127 5.030430 1.413800 4.806575 6.232356 7.418843 2.439058 6.223060 6.359855 0.000000 9.148542 8.892900 7.562939 7.960288 4.238695 5.921222 3.880706 5.026602 4.486780 2.461675 4.497168 5.161056 5.237817 2.817924 6.339664 4.809000 1.411835 5.140048 6.518677 6.140699 2.439056 7.486855 5.786024 0.000000 9.115901 7.474796 8.229477 6.807252 4.980758 6.769337 4.409628 2.860451 5.240340 5.288817 4.934647 2.451484 5.249535 5.309687 2.450340 6.449197 6.536489 6.294482 1.412482 6.436975 6.541428 1.414541 7.447654 7.572017 0.000000 11.957786 11.645073 11.333240 9.429839 5.092698 8.773784 4.406744 5.221809 2.851881 4.996298 6.560351 6.532388 2.450423 5.450793 5.123420 2.451967 5.521613 7.333478 7.525724 1.414757 6.328117 6.338108 1.412384 6.392423 7.449863 0.000000 10.162442 9.669993 8.421855 8.967836 5.124388 6.962158 4.404828 5.273253 4.974751 2.852952 5.381082 5.210514 5.385876 2.451739 6.601624 5.559715 2.449999 6.256477 6.465250 6.278497 1.413897 7.632119 6.435488 1.413581 7.580779 6.765201 0.000000 2.449533 2.447313 2.487524 1.259092 4.663802 1.370953 5.938965 6.070664 7.119807 6.466078 3.424232 5.997110 8.368990 7.576746 6.575266 7.239619 6.298075 2.484128 6.462192 9.518627 8.391526 7.000868 8.542742 7.254246 6.956314 9.602806 8.252061 0.000000 1.403912 1.402839 1.431686 2.439510 6.049625 2.451894 7.223756 7.256205 8.507318 7.575627 4.690953 6.940035 9.724760 8.565194 7.828007 8.699211 7.349463 3.852833 7.258994 10.929232 9.245073 8.111691 10.028322 8.127593 7.849492 11.073230 9.048079 1.556469 0.000000 7.148302 6.769177 6.670681 4.573275 1.030762 4.098166 2.087389 2.760444 2.592623 3.383652 2.083111 3.811355 3.854247 4.629114 3.043790 2.710691 3.791285 2.752862 4.802905 4.843851 5.840022 4.216353 3.993105 5.200593 4.979517 4.907041 6.085071 4.745125 6.230629 0.000000 5.639755 4.719145 4.785241 3.414137 2.178782 2.717216 2.989802 2.837988 4.332829 3.766537 1.111996 2.881725 5.392834 4.751194 3.495552 4.917273 4.199491 2.183745 3.589949 6.667538 5.839665 4.098158 6.289801 5.398560 4.148921 7.057994 6.121153 3.240033 4.442214 2.458802 0.000000 6.093210 5.454217 4.746124 4.494969 2.104096 2.784911 2.688565 3.156495 4.138218 2.683329 1.104893 3.074968 5.261610 3.713399 4.317301 4.690588 2.721978 2.181380 4.197084 6.545653 4.520256 5.176731 6.099063 3.746181 5.136772 6.909196 4.539601 3.888242 4.900604 2.972679 1.784546 0.000000 8.094601 6.820796 6.578712 6.359182 3.490302 5.137460 2.811063 2.181567 4.210766 2.675668 3.189881 1.095369 4.667522 2.651041 3.431736 5.386831 3.676584 4.665124 2.168560 6.070577 3.621893 3.911323 6.643026 4.428106 3.436421 6.940249 4.411230 5.927345 6.745404 4.199054 3.047231 2.649935 0.000000 10.999672 10.096187 9.969881 8.559235 4.175707 7.764813 2.781717 2.724463 2.181489 3.294939 5.259463 3.686093 1.095596 3.139880 2.861193 3.433461 4.544468 6.595985 4.508322 2.168989 4.316889 3.862245 3.912233 5.428205 4.588524 3.437964 5.343128 8.566364 9.836697 4.335948 5.424121 5.329284 4.180742 0.000000 10.265891 9.234343 8.787739 8.338626 4.195760 7.020498 2.800843 2.745041 3.360286 2.182164 4.716468 2.744053 3.190847 1.095284 3.812520 4.643266 3.432768 6.155007 3.785074 4.389752 2.168939 4.620383 5.540856 3.913079 4.615334 5.444808 3.437790 7.989853 8.989276 4.865730 4.948975 4.256374 2.552848 2.555267 0.000000 9.357094 8.443357 8.805367 6.588921 3.311098 6.510026 2.769580 2.181439 2.628061 4.215861 4.243310 3.430611 2.753416 4.770828 1.096021 3.498309 5.328733 5.393417 3.910395 3.670667 6.173070 2.168357 4.255175 6.615234 3.437421 4.334569 6.981932 6.937446 8.303071 2.867366 4.034628 4.838215 4.344974 2.793435 4.358437 0.000000 8.717267 8.716427 8.182086 6.436096 2.415258 5.577230 2.774742 4.127501 2.171421 3.469797 3.768623 5.319207 3.427915 4.696444 4.522049 1.094309 3.434226 4.109472 6.533496 3.912275 5.637236 5.899338 2.179251 4.639045 6.787846 3.442753 5.623606 6.478076 7.940613 2.333691 4.544790 4.260772 5.497170 4.337512 5.160157 4.021353 0.000000 7.738123 7.670403 6.569218 6.189246 2.433926 4.400296 2.743083 4.143322 3.383351 2.164270 2.887144 4.657988 4.591054 3.422139 5.263255 3.378498 1.095394 3.297423 6.038153 5.532532 3.910246 6.515392 4.581205 2.184090 6.853643 5.538082 3.446017 5.675997 6.811929 3.302169 3.949471 2.594860 4.246577 5.049688 4.331265 5.358793 2.850980 0.000000 4.755941 4.922257 4.667834 2.480876 2.710466 2.086040 4.197515 4.759625 5.025312 4.971075 2.190251 5.259946 6.367754 6.298109 5.190015 4.867782 4.800882 1.104307 6.087186 7.347935 7.255275 6.024242 6.093439 5.999124 6.441090 7.237312 7.134238 2.552414 4.079436 2.575664 2.555883 3.098156 5.351967 6.804955 6.752727 5.228184 4.037070 3.984937 0.000000 5.227513 5.559174 4.546043 3.807430 2.698226 2.114392 4.022046 4.966450 4.917151 4.229968 2.182251 5.351508 6.308630 5.564279 5.794678 4.722013 3.606925 1.104453 6.437892 7.301039 6.243348 6.808981 5.985220 4.582160 7.102658 7.171444 5.836403 3.286022 4.505581 3.129142 3.096118 2.504416 5.108938 6.766063 6.268172 5.907826 3.810593 2.697931 1.790420 0.000000 8.688944 6.896365 7.347828 6.959522 5.337063 6.400801 4.770179 3.453211 5.987113 5.061086 4.866969 2.174183 6.148317 4.841727 3.910347 7.249754 6.149245 6.239237 1.095963 7.486626 5.758941 3.434475 8.416696 6.894836 2.178835 8.527869 6.728652 6.732508 7.312517 5.714157 4.165598 4.625319 2.486880 5.416424 4.301145 5.006314 7.452118 6.634867 6.719392 6.974191 0.000000 12.907373 12.229101 12.067266 10.337353 5.896591 9.668759 4.754877 5.043983 3.448696 5.228335 7.230149 6.150026 2.172173 5.149217 4.834857 3.914112 6.147952 8.337720 6.911537 1.095914 6.018792 5.770412 3.434911 6.896676 6.751695 2.180783 6.847824 10.472834 11.860371 5.830889 7.520894 7.426537 6.638945 2.489306 4.750751 4.269643 5.008076 6.503736 8.368695 8.342775 7.846709 0.000000 11.353926 10.466561 9.566332 9.918490 5.922622 8.161942 4.763600 5.087498 5.254334 3.448577 6.246676 4.818061 5.142702 2.173192 6.275041 6.231102 3.911145 7.464223 5.799757 6.040842 1.095936 7.059101 6.997591 3.435020 6.857696 6.920823 2.179816 9.312197 10.103636 6.783211 6.692286 5.459308 4.152426 4.693191 2.488252 6.786415 6.615736 5.005983 8.272455 7.307038 5.968699 6.303477 0.000000 9.873540 8.502147 9.392265 7.167847 5.222011 7.545755 4.747225 3.454468 5.004164 6.020655 5.613725 3.911921 4.860528 6.261109 2.173004 5.983200 7.260192 6.800220 3.433924 5.718877 7.628027 1.095894 6.696543 8.468607 2.180360 6.586311 8.636861 7.634983 8.767985 4.821017 4.933178 6.146521 5.007187 4.437370 5.568279 2.488526 6.442087 7.397201 6.620145 7.578553 4.344995 5.980373 8.029708 0.000000 11.028649 11.119478 10.647160 8.656707 4.818654 8.024777 4.760982 5.926135 3.448582 5.361474 6.237477 7.257092 3.912713 6.245701 5.965783 2.175277 5.405150 6.554673 8.380326 3.435164 7.055612 7.286826 1.096060 6.325537 8.402023 2.178358 7.101448 8.847815 10.345764 4.539838 6.917178 6.714870 7.552334 5.008273 6.551911 5.147038 2.504728 5.014915 6.324474 6.201135 9.376767 4.345240 7.870250 7.576524 0.000000 9.123978 9.110562 7.565266 8.197266 4.851772 6.052908 4.748251 5.976869 5.293572 3.450188 5.017571 6.125565 6.137259 3.914030 7.269616 5.380468 2.175067 5.359678 7.479333 6.944488 3.434949 8.441983 6.292415 1.096181 8.542017 7.023377 2.179205 7.420254 8.218977 5.783128 5.998528 4.292592 5.368961 6.427396 5.009163 7.492232 5.048437 2.514435 6.228588 4.623225 7.827185 7.739931 4.345032 9.412628 6.671684 0.000000 9.581347 7.787004 8.760750 7.360085 6.025012 7.520296 5.504484 3.956034 6.305060 6.357108 5.883338 3.445918 6.239076 6.303553 3.444447 7.501693 7.598654 7.175813 2.182471 7.362438 7.478794 2.183972 8.458610 8.599425 1.095589 8.404331 8.552846 7.562408 8.332767 5.976941 5.007744 6.085025 4.340937 5.530958 5.558000 4.341987 7.844700 7.920339 7.284914 8.042806 2.516520 7.589903 7.709523 2.517571 9.408186 9.569044 0.000000 12.936815 12.683077 12.373244 10.392362 6.154099 9.792708 5.502339 6.285023 3.947607 6.044739 7.627567 7.592411 3.444148 6.431853 6.101472 3.446384 6.508810 8.338870 8.544815 2.183678 7.219761 7.248939 2.182199 7.291782 8.401505 1.095727 7.628013 10.606099 12.093093 5.921983 8.127941 7.989196 8.011669 4.342297 6.405252 5.260102 4.350042 6.510877 8.192907 8.138207 9.550477 2.517260 7.748047 7.398117 2.515352 7.865037 9.316927 0.000000 10.862595 10.419057 9.032059 9.872622 6.186497 7.774667 5.500240 6.340284 6.019714 3.948680 6.377383 6.194626 6.361334 3.445449 7.670042 6.543502 3.444699 7.164428 7.390646 7.161827 2.182905 8.666168 7.331748 2.183511 8.550580 7.621913 1.095729 9.083985 9.777174 7.154156 7.122809 5.484787 5.338747 6.298352 4.341704 8.060322 6.594109 4.355286 8.079942 6.678803 7.559004 7.663794 2.516092 9.676891 7.943485 2.516470 9.488815 8.416526 0.000000 3.536325 3.583693 2.170697 3.238332 4.282086 1.022894 5.384170 5.800139 6.675943 5.411082 2.964349 5.589394 7.941407 6.447538 6.705951 6.847808 4.950165 2.165571 6.346546 9.135514 6.987391 7.348612 8.204865 5.631035 7.195822 9.259812 6.627901 2.070646 2.547536 4.786841 3.271904 2.852775 5.163140 8.117567 7.064744 7.153385 6.079338 4.424968 2.998384 2.458097 6.524705 10.093167 7.914935 8.189477 8.550945 5.673830 7.943506 10.290496 7.340452 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H21F3N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-6.687261"
                                 y3="-0.475296"
                                 z3="-1.061241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.002571"
                                 y3="0.934247"
                                 z3="0.574688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.565879"
                                 y3="-1.290247"
                                 z3="0.740546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.19479"
                                 y3="1.000301"
                                 z3="-1.742451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.364325"
                                 y3="-0.14108"
                                 z3="-0.952269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.326926"
                                 y3="-0.881817"
                                 z3="-0.633217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.583414"
                                 y3="0.071893"
                                 z3="-0.095467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.390648"
                                 y3="1.394938"
                                 z3="0.702803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.822601"
                                 y3="0.130019"
                                 z3="-1.035262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.812309"
                                 y3="-1.175942"
                                 z3="0.803762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.945033"
                                 y3="-0.193788"
                                 z3="-0.269346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.764623"
                                 y3="1.412229"
                                 z3="1.976575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.039237"
                                 y3="0.707176"
                                 z3="-0.587789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.604786"
                                 y3="-1.10343"
                                 z3="1.977656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.657125"
                                 y3="2.642669"
                                 z3="0.076531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.791872"
                                 y3="-0.473216"
                                 z3="-2.317006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.337865"
                                 y3="-2.445146"
                                 z3="0.388488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.983219"
                                 y3="-0.815717"
                                 z3="-1.23419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.442068"
                                 y3="2.630928"
                                 z3="2.615152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.188349"
                                 y3="0.696551"
                                 z3="-1.405389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.894306"
                                 y3="-2.264261"
                                 z3="2.727407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.334877"
                                 y3="3.861617"
                                 z3="0.70946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.940585"
                                 y3="-0.477805"
                                 z3="-3.141183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.622365"
                                 y3="-3.607447"
                                 z3="1.137749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.727782"
                                 y3="3.863414"
                                 z3="1.987099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.144637"
                                 y3="0.107223"
                                 z3="-2.690815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.400472"
                                 y3="-3.523254"
                                 z3="2.314895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.295923"
                                 y3="0.040075"
                                 z3="-0.934335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.635054"
                                 y3="-0.192484"
                                 z3="-0.17589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.35648"
                                 y3="0.553099"
                                 z3="-1.71419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.311907"
                                 y3="0.797748"
                                 z3="0.075319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.84315"
                                 y3="-0.833879"
                                 z3="0.625468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.529991"
                                 y3="0.468344"
                                 z3="2.480422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.089368"
                                 y3="1.171649"
                                 z3="0.403211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.003681"
                                 y3="-0.138803"
                                 z3="2.309356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.127163"
                                 y3="2.661466"
                                 z3="-0.913405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.869161"
                                 y3="-0.952376"
                                 z3="-2.658358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.761245"
                                 y3="-2.506909"
                                 z3="-0.540804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.065731"
                                 y3="-0.205866"
                                 z3="-2.151124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.659878"
                                 y3="-1.831988"
                                 z3="-1.521351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.037669"
                                 y3="2.61496"
                                 z3="3.600409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.117598"
                                 y3="1.148093"
                                 z3="-1.039831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.509244"
                                 y3="-2.18544"
                                 z3="3.631129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.556074"
                                 y3="4.809467"
                                 z3="0.205839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.895016"
                                 y3="-0.945737"
                                 z3="-4.13129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.246695"
                                 y3="-4.579445"
                                 z3="0.797596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.477495"
                                 y3="4.808964"
                                 z3="2.480664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.036522"
                                 y3="0.100469"
                                 z3="-3.327299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.626143"
                                 y3="-4.424019"
                                 z3="2.896545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.529766"
                                 y3="-1.607698"
                                 z3="0.05835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                        </bondArray>
                        <formula concise="C23H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.2541095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,19,22,20,23,21,24,12,15,13,16,14,17,18,11,8,9,10,28,7,29,1,2,3,6,5,4/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,29.1/rA:50FFFO1NNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s7;s5;s8;s9;s10;s8;s9;s10;s6s11;s12;s13;s14;s15;s16;s17;s19s22;s20s23;s21s24;s4s6;s1s2s3s28;s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2262142 0.0838657 0.0797328</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19213 LenP2D= 58956.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 6.91D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 310 310 311 312 313 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.11993308445</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.85110132847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268831755982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.36228461640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.511183287931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.11047471862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.251809897782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.57395302733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.463478308708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.60784575487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033892727538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61108170641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003235951540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61166702110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000585314699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61171928615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052265040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61175588954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036603396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61190744977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151560227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191826903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010819263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191509198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003177056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191882288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003730905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191899995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191900437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191900512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191900517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.61191900516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1371.61191901</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.364914462872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.530768024685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.131998022313e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353854 IEndB=      353854 NGot=   939524096 MDV=   939297439</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297439 LenY=   939186774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523260 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 4.90D+02 6.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.63D+02 3.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 6.57D-01 7.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 5.02D-04 2.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 9.35D-08 2.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 8.99D-12 3.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 3.63D-15 5.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 730 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 258.89 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">256.610 0.522 268.078 -15.058 1.653 251.979</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">409.006 19.959 514.953 -6.731 3.910 506.710</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11109.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T08:45:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-24.32407 -24.31957 -24.31947 -18.77316 -14.06612 -14.00309 -10.16729 -10.04495 -9.96764 -9.95636 -9.93682 -9.92183 -9.92176 -9.92099 -9.91151 -9.91121 -9.91087 -9.91067 -9.91055 -9.91014 -9.90938 -9.90927 -9.90884 -9.90859 -9.90858 -9.90817 -9.90708 -9.90579 -9.90544 -1.20674 -1.12988 -1.12974 -0.98746 -0.88529 -0.85228 -0.78545 -0.77819 -0.77668 -0.73120 -0.70853 -0.68358 -0.68203 -0.67702 -0.67556 -0.67304 -0.66442 -0.61565 -0.58803 -0.56917 -0.55791 -0.55709 -0.55280 -0.54394 -0.54199 -0.53626 -0.53260 -0.52945 -0.51333 -0.47584 -0.47337 -0.46772 -0.45429 -0.44516 -0.42558 -0.41886 -0.41429 -0.41110 -0.40723 -0.40378 -0.40297 -0.40117 -0.39987 -0.39558 -0.39153 -0.38882 -0.37956 -0.37813 -0.37773 -0.37347 -0.37216 -0.37059 -0.36207 -0.35964 -0.35517 -0.35079 -0.34024 -0.32628 -0.32452 -0.32260 -0.31949 -0.30994 -0.30729 -0.30139 -0.30044 -0.29238 -0.25312 -0.24458 -0.24121 -0.23355 -0.23313 -0.22857 -0.22580 -0.21378 -0.19189</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.07884 -0.05630 -0.05047 -0.04672 -0.04489 -0.03093 -0.02777 0.00713 0.02950 0.04339 0.05470 0.07803 0.07922 0.08009 0.08293 0.08735 0.09245 0.09733 0.09909 0.10810 0.11118 0.12317 0.12550 0.12828 0.13033 0.13108 0.13368 0.13438 0.13910 0.14428 0.14532 0.15021 0.15830 0.16076 0.17295 0.17546 0.17939 0.18355 0.18927 0.19982 0.20514 0.20699 0.21786 0.21912 0.22429 0.22657 0.23210 0.23583 0.24308 0.24560 0.24933 0.25364 0.26127 0.26410 0.27098 0.27188 0.27808 0.28141 0.28412 0.28834 0.29090 0.29602 0.29916 0.30637 0.31324 0.31964 0.32469 0.33256 0.33997 0.34076 0.34689 0.34979 0.35331 0.35514 0.36171 0.36534 0.36787 0.36825 0.37146 0.37760 0.38179 0.38864 0.39125 0.39567 0.40136 0.40296 0.40527 0.41397 0.41626 0.42056 0.42159 0.42721 0.43202 0.43565 0.43698 0.44250 0.44451 0.46862 0.47540 0.47982 0.48534 0.49028 0.49806 0.50071 0.50519 0.52394 0.53884 0.54105 0.55370 0.55979 0.56467 0.58334 0.59163 0.59545 0.60017 0.60634 0.61080 0.61627 0.62353 0.62807 0.63235 0.63826 0.65578 0.66315 0.67151 0.67993 0.68817 0.69615 0.70140 0.71202 0.71509 0.71774 0.72652 0.74005 0.74611 0.75915 0.77673 0.80530 0.81409 0.82603 0.83759 0.84470 0.85622 0.86470 0.87997 0.88743 0.89768 0.90343 0.91525 0.91696 0.92400 0.92877 0.93514 0.94467 0.95040 0.95707 0.96466 0.97183 0.98579 0.99327 1.01079 1.02679 1.02858 1.03235 1.04750 1.06504 1.06719 1.07193 1.08212 1.08730 1.12355 1.13709 1.14329 1.15312 1.16007 1.16856 1.17523 1.19478 1.20424 1.22510 1.24038 1.24907 1.25890 1.27873 1.30775 1.36170 1.37880 1.38501 1.40083 1.42277 1.45211 1.50878 1.52319 1.55007 1.64439 1.66848 1.77293 1.82069 2.11733 22.22185 22.28437 22.38322 22.40374 22.42840 22.51485 22.54818 22.55110 22.55429 22.56498 22.57413 22.59198 22.61794 22.63583 22.65666 22.68273 22.69093 22.69844 22.72111 22.76367 22.77321 22.78145 22.80648 31.43569 31.57740 41.51560 52.88503 52.90043 53.02381</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">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="50">F F F O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.141886 -0.139839 -0.183227 -0.209864 -0.410452 -0.347238 0.036191 0.376187 0.327426 0.343565 -0.363660 -0.398114 -0.346680 -0.381646 -0.389527 -0.415410 -0.359894 -0.399960 -0.267995 -0.256437 -0.255776 -0.253746 -0.229854 -0.248597 -0.245609 -0.247291 -0.247886 0.165939 0.314613 0.271209 0.250470 0.225102 0.264825 0.244693 0.250796 0.261221 0.266433 0.258946 0.247165 0.242064 0.228620 0.226910 0.227017 0.228456 0.224466 0.224326 0.231699 0.229289 0.229830 0.343132</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F F F O N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.141886 -0.139839 -0.183227 -0.209864 -0.139243 -0.004106 0.036191 0.376187 0.327426 0.343565 0.111912 -0.133289 -0.101987 -0.130850 -0.128305 -0.148977 -0.100948 0.089268 -0.039376 -0.029526 -0.028759 -0.025291 -0.005389 -0.024270 -0.013910 -0.018002 -0.018057 0.165939 0.314613</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.62120424e+00 -7.30386069e-01 4.82490208e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56609886e+02 5.22182162e-01 2.68078401e+02 -1.50582284e+01 1.65300689e+00 2.51979042e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9825 -4.8774 -0.0008 -0.0006 -0.0004 4.0862 10.9901 12.6558 26.0682</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        x3="-3.743235"
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                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.2541095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21F3N2O/c24-23(25,26)21(29)27-16-17-28-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,27-28H,16-17H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
