<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218652</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</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="10.59329"
                        y3="-1.94734"
                        z3="-0.16395"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.19545"
                        y3="1.51293"
                        z3="-0.05495"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.41977"
                        y3="-0.93438"
                        z3="-0.38914"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-8.47129"
                        y3="-3.47618"
                        z3="0.41043"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.32686"
                        y3="-3.3934"
                        z3="0.67218"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.31429"
                        y3="1.88995"
                        z3="0.30247"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.58081"
                        y3="1.7229"
                        z3="0.41761"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-7.40805"
                        y3="-2.87772"
                        z3="0.43957"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.57216"
                        y3="2.1106"
                        z3="1.58783"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.55659"
                        y3="0.90872"
                        z3="-0.54296"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.82252"
                        y3="2.69132"
                        z3="1.27563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8374"
                        y3="1.48259"
                        z3="-0.86342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.70964"
                        y3="1.40614"
                        z3="0.56812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97322"
                        y3="2.20087"
                        z3="0.15368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5767"
                        y3="1.72156"
                        z3="-0.66448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.86888"
                        y3="0.95538"
                        z3="0.23297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.05133"
                        y3="1.37814"
                        z3="-0.43037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.31196"
                        y3="-0.11196"
                        z3="-0.3718"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.74256"
                        y3="-0.55257"
                        z3="-0.30545"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.27038"
                        y3="0.66841"
                        z3="-0.04696"/>
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                        id="a21"
                        x3="7.7942"
                        y3="0.31908"
                        z3="0.0139"/>
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                        x3="7.01283"
                        y3="-1.90895"
                        z3="-0.56685"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.22341"
                        y3="-0.7060"
                        z3="0.20874"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.49292"
                        y3="1.32578"
                        z3="-0.33324"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.43416"
                        y3="-1.41288"
                        z3="0.17116"/>
                  <atom elementType="C"
                        id="a26"
                        x3="9.11016"
                        y3="-0.14485"
                        z3="0.06659"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.31875"
                        y3="-2.3977"
                        z3="-0.52549"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.66772"
                        y3="0.58785"
                        z3="-0.3600"/>
                  <atom elementType="C"
                        id="a29"
                        x3="9.34015"
                        y3="-1.49705"
                        z3="-0.20834"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.65266"
                        y3="-0.79494"
                        z3="-0.10736"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.46391"
                        y3="1.1818"
                        z3="2.1900"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.14057"
                        y3="2.84206"
                        z3="2.20057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1187"
                        y3="0.7538"
                        z3="-1.48912"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.45251"
                        y3="-0.08766"
                        z3="-0.0588"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.38149"
                        y3="2.82856"
                        z3="2.22582"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.71127"
                        y3="3.69098"
                        z3="0.8013"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.72892"
                        y3="2.40418"
                        z3="-1.47668"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.40835"
                        y3="0.74574"
                        z3="-1.46686"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.11541"
                        y3="1.93686"
                        z3="1.45485"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.76228"
                        y3="0.31623"
                        z3="0.79381"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.30601"
                        y3="2.93948"
                        z3="0.91527"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.10581"
                        y3="2.70469"
                        z3="-0.82801"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.47671"
                        y3="2.79506"
                        z3="-0.9226"/>
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                        id="a44"
                        x3="3.19641"
                        y3="1.15989"
                        z3="-1.5424"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.62725"
                        y3="0.20007"
                        z3="-0.53171"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.87679"
                        y3="0.50472"
                        z3="1.23927"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.66176"
                        y3="1.82638"
                        z3="-1.24277"/>
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                        id="a48"
                        x3="5.40705"
                        y3="1.85279"
                        z3="0.50772"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.59776"
                        y3="1.37022"
                        z3="0.23083"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.17901"
                        y3="-2.5814"
                        z3="-0.80113"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.29349"
                        y3="-1.23223"
                        z3="0.43214"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.48332"
                        y3="2.39852"
                        z3="-0.52628"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.9299"
                        y3="0.52769"
                        z3="0.31546"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.53019"
                        y3="-3.44671"
                        z3="-0.73066"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.61705"
                        y3="1.08071"
                        z3="-0.57891"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.57768"
                        y3="-1.37741"
                        z3="-0.12806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <formula concise="C22H26FN3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">389.25150319999966</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/C22H26FN3O4/c23-19-8-6-18(7-9-19)22(27)5-2-10-24-11-13-25(14-12-24)15-16-30-21-4-1-3-20(17-21)26(28)29/h1,3-4,6-9,17H,2,5,10-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,15,30,24,17,21,22,26,27,13,9,10,11,12,14,16,23,19,29,25,20,18,1,6,7,8,3,4,5,2/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:56FOO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s7s9;s7s10;s6;s7;s13;s2s14;s15;s3s17;s18;s2;s19;s19;s20;s20;s8s23;s21;s22;s24;s1s26s27;s25s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s26;s27;s28;s30;/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-1334.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=000218652.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 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">000218652</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">19 16 16 16 16 14 14 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 0 0 0 0 2 2 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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="58">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 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">29 16 20 18 8 8 9 10 13 11 12 14 25 11 31 32 12 33 34 35 36 37 38 15 39 40 16 41 42 17 43 44 45 46 18 47 48 19 21 22 23 24 26 49 27 50 25 51 28 52 30 29 53 29 54 30 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.3323 1.4675 1.367 1.2135 1.2204 1.2202 1.5005 1.5006 1.5005 1.4997 1.5005 1.4956 1.4895 1.5427 1.1122 1.1107 1.5412 1.1114 1.1127 1.1109 1.1121 1.1123 1.1104 1.5397 1.1102 1.1143 1.5361 1.1119 1.1114 1.5321 1.1086 1.1094 1.1016 1.1026 1.5139 1.1106 1.1099 1.4984 1.4027 1.4075 1.3988 1.4173 1.3963 1.0911 1.395 1.0965 1.4025 1.0916 1.3876 1.09 1.3943 1.3989 1.0891 1.3982 1.0896 1.4058 1.0918 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">16 9 9 10 11 11 12 4 4 5 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 6 15 15 39 7 7 7 16 16 41 13 13 13 17 17 43 2 2 2 14 14 45 15 15 15 18 18 47 3 3 17 18 18 21 2 2 23 19 19 26 19 19 27 20 20 25 20 20 28 8 8 23 21 21 29 22 22 29 24 24 30 1 1 26 25 25 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">20 10 13 13 12 14 14 5 25 25 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 14 45 46 45 46 46 18 47 48 47 48 48 17 19 19 21 22 22 23 24 24 26 49 49 27 50 50 25 51 51 28 52 52 23 30 30 29 53 53 29 54 54 30 55 55 26 27 27 28 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">118.3563 109.2104 110.8345 111.005 109.9603 111.428 111.209 124.697 117.5598 117.7431 109.2163 112.9 108.4397 109.6298 109.0513 107.5228 109.292 108.3855 112.808 109.4119 109.835 107.0338 109.2583 108.3444 112.7694 109.1656 109.5279 107.7042 109.2835 112.727 108.3899 109.5692 109.3279 107.4772 108.4143 109.0948 113.2765 109.6113 109.6287 106.7709 105.938 111.7193 114.3193 109.1911 110.0961 105.5563 111.9491 109.5104 109.6792 109.8429 109.7161 105.9661 102.0576 108.819 109.1388 113.0902 112.499 110.7832 113.095 109.0734 109.985 109.3246 109.455 105.6342 122.6798 120.2176 117.0992 122.8979 117.2888 119.8104 125.569 112.9891 121.4418 120.5759 120.5913 118.832 120.7887 118.989 120.222 117.474 122.6626 119.8634 119.1792 118.9896 121.8312 118.406 119.1549 122.439 117.949 120.8496 121.2013 117.7042 120.8899 121.4056 120.7025 119.9973 119.3002 118.345 118.4859 123.1691 118.7635 120.4674 120.7691</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">20 20 20 16 16 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 4 4 5 5 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 39 39 39 40 40 40 7 7 7 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 15 15 47 47 48 48 3 3 17 17 18 18 22 22 18 18 21 21 2 2 24 24 2 2 23 23 19 19 49 49 19 19 50 50 20 20 51 51 20 20 52 52 8 8 23 23 21 21 53 53 22 22 54 54 24 24 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">2 2 2 2 2 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 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 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">16 16 16 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 30 30 30 30 29 29 29 29 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">14 45 46 23 24 11 31 32 11 31 32 12 33 34 12 33 34 15 39 40 15 39 40 9 35 36 9 35 36 10 37 38 10 37 38 16 41 42 16 41 42 23 30 23 30 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 17 43 44 17 43 44 17 43 44 2 45 46 2 45 46 2 45 46 18 47 48 18 47 48 18 47 48 3 19 3 19 3 19 21 22 21 22 26 49 26 49 27 50 27 50 25 51 25 51 28 52 28 52 29 53 29 53 29 54 29 54 8 30 8 30 30 55 30 55 28 56 28 56 1 27 1 27 1 26 1 26 25 56 25 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-178.9519 61.2812 -59.7214 -0.3261 179.7533 -60.9735 61.2645 -179.6982 176.4283 -61.3337 57.7037 60.9567 -179.8724 -61.536 -176.5472 -57.3764 60.96 -157.9347 -38.6202 80.1514 80.5157 -160.1699 -41.3982 -59.6748 -178.5056 62.3746 176.545 57.7143 -61.4055 59.627 -62.4645 178.6942 -176.4655 61.443 -57.3983 -140.2844 -21.4852 98.3039 96.6461 -144.5547 -24.7656 179.5919 -0.4247 -0.4293 179.5542 60.1624 178.4812 -63.8172 -64.02 54.2988 172.0003 178.5053 -63.1759 54.5257 -60.0576 63.913 -178.5414 -178.5905 -54.62 62.9256 64.197 -171.8324 -54.2868 174.7075 52.6309 -63.2592 55.7183 -66.3583 177.7516 -61.1724 176.7511 60.8609 -179.2156 -62.4943 63.9541 60.327 177.0483 -56.5033 -55.1229 61.5985 -171.9532 70.6789 -167.4444 -52.0298 -167.4349 -45.5583 69.8563 -51.3332 70.5434 -174.042 -6.2142 173.1061 -127.9498 51.3705 116.7887 -63.891 -165.4212 13.9483 15.2409 -165.3897 179.773 0.1088 0.4188 -179.2454 179.9725 -0.2513 -0.6377 179.1385 -179.8992 0.1394 0.0151 -179.9463 179.9216 -0.0884 -0.0027 179.9873 0.0211 -179.9119 179.6912 -0.2419 0.4 -179.8046 -179.3735 0.422 179.9644 -0.0185 -0.0731 179.944 -0.0072 179.988 -179.9969 -0.0017 -179.9736 0.0368 0.0092 -179.9804 179.8164 -0.2634 -0.2508 179.6694 179.9738 0.0537 0.1795 -179.7406 0.0041 179.9937 -179.9911 -0.0016</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">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|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">319</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27028 NPrTT= 138258 LenC2= 17379 LenP2D= 52490.</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= 352 RedAO= T EigKep= 6.45D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 13 out of a maximum of 319</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="309">2.65627 2.79702 2.63311 2.39395 2.43986 2.44207 2.80507 2.80773 2.80487 2.80459 2.80787 2.79580 2.80936 2.90618 2.11609 2.09045 2.90340 2.08574 2.11448 2.08988 2.11439 2.11446 2.08922 2.91901 2.09456 2.11213 2.90015 2.08812 2.10851 2.91289 2.08891 2.08715 2.09419 2.09129 2.90104 2.09773 2.09670 2.84201 2.68712 2.68897 2.67262 2.68639 2.66428 2.06752 2.65836 2.06854 2.66886 2.06362 2.66012 2.06761 2.66289 2.65746 2.06651 2.66051 2.06660 2.67105 2.06843 2.06375 2.06056 1.91582 1.96626 1.96719 1.92624 1.98567 1.97642 2.16170 2.06116 2.06033 1.92689 1.95067 1.89817 1.89358 1.90586 1.88788 1.92536 1.90845 1.93971 1.90712 1.90354 1.87885 1.92262 1.89811 1.94961 1.90821 1.89536 1.88935 1.92896 1.93722 1.90838 1.89961 1.90442 1.88445 1.96047 1.87834 1.94519 1.89630 1.91023 1.87023 1.91720 1.90649 1.97079 1.89353 1.90612 1.86772 1.96123 1.89394 1.91620 1.92136 1.89333 1.87596 1.85773 1.90985 1.92334 1.94482 1.92533 1.90254 1.98162 1.92203 1.92990 1.87492 1.90574 1.84379 2.11200 2.09746 2.07354 2.14087 2.06436 2.07794 2.16911 2.01707 2.09700 2.10846 2.10295 2.07176 2.11218 2.05973 2.11128 2.05822 2.15113 2.07383 2.09770 2.06620 2.11928 2.05826 2.07431 2.15061 2.06121 2.12814 2.09383 2.05904 2.12909 2.09506 2.10940 2.08516 2.08863 2.06696 2.06869 2.14754 2.05344 2.09294 2.13681 -3.13176 1.04777 -1.04401 0.00361 -3.13751 -1.02442 1.08497 -3.11516 3.05117 -1.12262 0.96043 1.01778 3.11559 -1.09584 -3.05834 -0.96053 1.11122 -2.75903 -0.67252 1.37328 1.34436 -2.85231 -0.80651 -1.00332 -3.09432 1.10469 3.03597 0.94497 -1.13921 1.00137 -1.10806 3.09803 -3.03290 1.14085 -0.93624 -2.57471 -0.49976 1.57619 1.49044 -2.71780 -0.64184 -3.14121 0.00071 0.00037 -3.14090 1.01967 3.10454 -1.12057 -1.12344 0.96143 3.01951 3.10577 -1.09255 0.96552 -1.00962 1.12205 -3.10865 -3.10822 -0.97655 1.07593 1.12542 -3.02609 -0.97361 -3.06318 1.09124 -0.95445 1.14399 -0.98477 -3.03046 -0.89283 -3.02160 1.21591 -3.06663 -0.98564 1.13010 1.13366 -3.06854 -0.95279 -0.89636 1.18463 -2.98281 1.33751 -2.84261 -0.81147 -2.83257 -0.72950 1.30164 -0.78434 1.31873 -2.93331 0.10905 -3.05307 -2.02041 1.10066 2.27122 -0.89090 3.11023 -0.02548 -0.01102 3.13646 -3.13541 0.00251 0.00025 3.13818 3.13747 -0.00328 0.00155 -3.13921 -3.13968 0.00315 0.00142 -3.13894 3.13986 -0.00112 -0.00129 3.14092 -0.00172 3.13980 -3.13971 0.00181 -0.00178 3.14033 3.13895 -0.00213 3.14125 -0.00068 -0.00152 3.13973 0.00036 -3.14102 3.14132 -0.00006 3.14103 -0.00063 -0.00022 3.14130 -3.14049 0.00149 0.00118 -3.14003 -3.14096 0.00025 0.00013 3.14133 0.00038 -3.14114 -3.14143 0.00024</array>
                     </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">0.000031 0.000004 0.003301 0.000898</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">-1.524722e-08</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="58">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 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">29 16 20 18 8 8 9 10 13 11 12 14 25 11 31 32 12 33 34 35 36 37 38 15 39 40 16 41 42 17 43 44 45 46 18 47 48 19 21 22 23 24 26 49 27 50 25 51 28 52 30 29 53 29 54 30 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4056 1.4801 1.3934 1.2668 1.2911 1.2923 1.4844 1.4858 1.4843 1.4841 1.4859 1.4795 1.4867 1.5379 1.1198 1.1062 1.5364 1.1037 1.1189 1.1059 1.1189 1.1189 1.1056 1.5447 1.1084 1.1177 1.5347 1.105 1.1158 1.5414 1.1054 1.1045 1.1082 1.1067 1.5352 1.1101 1.1095 1.5039 1.422 1.4229 1.4143 1.4216 1.4099 1.0941 1.4067 1.0946 1.4123 1.092 1.4077 1.0941 1.4091 1.4063 1.0936 1.4079 1.0936 1.4135 1.0946 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">16 9 9 10 11 11 12 4 4 5 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 6 15 15 39 7 7 7 16 16 41 13 13 13 17 17 43 2 2 2 14 14 45 15 15 15 18 18 47 3 3 17 18 18 21 2 2 23 19 19 26 19 19 27 20 20 25 20 20 28 8 8 23 21 21 29 22 22 29 24 24 30 1 1 26 25 25 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">20 10 13 13 12 14 14 5 25 25 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 14 45 46 45 46 46 18 47 48 47 48 48 17 19 19 21 22 22 23 24 24 26 49 49 27 50 50 25 51 51 28 52 52 23 30 30 29 53 53 29 54 54 30 55 55 26 27 27 28 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">118.0587 109.768 112.66 112.7102 110.3637 113.7656 113.2395 123.8566 118.0953 118.0481 110.4023 111.764 108.7573 108.4951 109.1981 108.1679 110.3161 109.3462 111.1349 109.2725 109.0651 107.6488 110.1572 108.7518 111.704 109.3339 108.5967 108.2521 110.5212 110.9938 109.3424 108.8399 109.1151 107.9711 112.325 107.6229 111.4498 108.6519 109.4478 107.156 109.8487 109.2307 112.9183 108.4879 109.2165 107.0135 112.3685 108.514 109.7914 110.0845 108.4828 107.4836 106.4395 109.4268 110.1983 111.4326 110.3117 109.0073 113.5375 110.1254 110.5755 107.4193 109.1946 105.6426 121.0087 120.1755 118.8052 122.6631 118.2794 119.0567 124.2803 115.57 120.1496 120.8061 120.4913 118.7022 121.0192 118.0138 120.967 117.9254 123.2517 118.8228 120.19 118.3845 121.4255 117.9285 118.8477 123.2238 118.0992 121.9332 119.9676 117.9743 121.9877 120.038 120.8596 119.4704 119.67 118.4282 118.5274 123.0444 117.6515 119.9179 122.4305</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">20 20 20 16 16 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 4 4 5 5 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 39 39 39 40 40 40 7 7 7 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 15 15 47 47 48 48 3 3 17 17 18 18 22 22 18 18 21 21 2 2 24 24 2 2 23 23 19 19 49 49 19 19 50 50 20 20 51 51 20 20 52 52 8 8 23 23 21 21 53 53 22 22 54 54 24 24 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">2 2 2 2 2 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 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 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">16 16 16 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 30 30 30 30 29 29 29 29 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">14 45 46 23 24 11 31 32 11 31 32 12 33 34 12 33 34 15 39 40 15 39 40 9 35 36 9 35 36 10 37 38 10 37 38 16 41 42 16 41 42 23 30 23 30 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 17 43 44 17 43 44 17 43 44 2 45 46 2 45 46 2 45 46 18 47 48 18 47 48 18 47 48 3 19 3 19 3 19 21 22 21 22 26 49 26 49 27 50 27 50 25 51 25 51 28 52 28 52 29 53 29 53 29 54 29 54 8 30 8 30 30 55 30 55 28 56 28 56 1 27 1 27 1 26 1 26 25 56 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-179.4228 60.0435 -59.8064 0.219 -179.7581 -58.6941 62.165 -178.4847 174.8214 -64.3195 55.0307 58.3116 178.5107 -62.7895 -175.2323 -55.0332 63.6667 -158.08 -38.5289 78.6866 77.0277 -163.4211 -46.2057 -57.4904 -177.2963 63.2895 173.9508 54.1449 -65.2693 57.3761 -63.485 177.5061 -173.7795 65.3594 -53.6495 -147.5249 -28.6446 90.2981 85.3986 -155.7212 -36.7785 -179.9809 0.0388 0.0183 -179.962 58.4265 177.8791 -64.1996 -64.3634 55.0892 173.0104 177.951 -62.5964 55.3248 -57.8456 64.2892 -178.1118 -178.089 -55.9542 61.6448 64.4813 -173.384 -55.785 -175.4724 62.5612 -54.6469 65.5784 -56.388 -173.5961 -51.1234 -173.0899 69.7021 -175.7239 -56.4905 64.7334 64.9401 -175.8265 -54.6026 -51.3726 67.8609 -170.9153 76.6419 -162.8682 -46.4898 -162.2886 -41.7986 74.5798 -44.9335 75.5565 -168.0651 6.2725 -174.9127 -115.7335 63.0814 130.1585 -51.0266 178.202 -1.4608 -0.623 179.7142 -179.6464 0.1436 0.014 179.8039 179.7635 -0.189 0.0882 -179.8643 -179.8934 0.1802 0.0827 -179.8438 179.9024 -0.0618 -0.0757 179.9602 -0.0972 179.8989 -179.8908 0.1053 -0.1012 179.9287 179.8498 -0.1203 179.9817 -0.0389 -0.0885 179.8909 0.0217 -179.9666 179.9848 -0.0036 179.9659 -0.0362 -0.0134 179.9846 -179.9375 0.0845 0.0663 -179.9117 -179.9641 0.0138 0.0066 179.9845 0.0222 -179.9758 -179.9895</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-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|-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="10.593293"
                                 y3="-1.947344"
                                 z3="-0.163948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.195454"
                                 y3="1.51293"
                                 z3="-0.054945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.419772"
                                 y3="-0.934379"
                                 z3="-0.389139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-8.471289"
                                 y3="-3.476176"
                                 z3="0.410434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.326861"
                                 y3="-3.393403"
                                 z3="0.672184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.314292"
                                 y3="1.889951"
                                 z3="0.302474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.580809"
                                 y3="1.722896"
                                 z3="0.417611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-7.408046"
                                 y3="-2.877724"
                                 z3="0.439565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.572157"
                                 y3="2.110598"
                                 z3="1.587831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.55659"
                                 y3="0.908715"
                                 z3="-0.542961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.822523"
                                 y3="2.691316"
                                 z3="1.275634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.837403"
                                 y3="1.482587"
                                 z3="-0.863421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.709637"
                                 y3="1.406136"
                                 z3="0.568124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.97322"
                                 y3="2.20087"
                                 z3="0.153676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.576701"
                                 y3="1.721559"
                                 z3="-0.664475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.868884"
                                 y3="0.95538"
                                 z3="0.23297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.051327"
                                 y3="1.37814"
                                 z3="-0.430369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.31196"
                                 y3="-0.111956"
                                 z3="-0.3718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.742561"
                                 y3="-0.552565"
                                 z3="-0.305447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.270381"
                                 y3="0.668407"
                                 z3="-0.046957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.794198"
                                 y3="0.319082"
                                 z3="0.013903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.012831"
                                 y3="-1.908954"
                                 z3="-0.566845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.223412"
                                 y3="-0.705996"
                                 z3="0.208737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.492918"
                                 y3="1.325777"
                                 z3="-0.333244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.434164"
                                 y3="-1.412875"
                                 z3="0.171158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="9.110158"
                                 y3="-0.144849"
                                 z3="0.066585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.318746"
                                 y3="-2.397696"
                                 z3="-0.525486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.667719"
                                 y3="0.587849"
                                 z3="-0.360001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="9.340148"
                                 y3="-1.497051"
                                 z3="-0.208338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.65266"
                                 y3="-0.794941"
                                 z3="-0.107361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.46391"
                                 y3="1.181804"
                                 z3="2.190003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.140565"
                                 y3="2.842055"
                                 z3="2.200574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.118703"
                                 y3="0.753798"
                                 z3="-1.489118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.452508"
                                 y3="-0.087659"
                                 z3="-0.058801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.381485"
                                 y3="2.828563"
                                 z3="2.225819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.711274"
                                 y3="3.690976"
                                 z3="0.801296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.728919"
                                 y3="2.404178"
                                 z3="-1.476684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.40835"
                                 y3="0.745744"
                                 z3="-1.46686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.115414"
                                 y3="1.936863"
                                 z3="1.454846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.762284"
                                 y3="0.316225"
                                 z3="0.793812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.306013"
                                 y3="2.939476"
                                 z3="0.91527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.105805"
                                 y3="2.704688"
                                 z3="-0.828013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.47671"
                                 y3="2.795055"
                                 z3="-0.922596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.196413"
                                 y3="1.15989"
                                 z3="-1.542397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.627254"
                                 y3="0.200067"
                                 z3="-0.53171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.876787"
                                 y3="0.504721"
                                 z3="1.239269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.661765"
                                 y3="1.826375"
                                 z3="-1.242768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.407047"
                                 y3="1.852791"
                                 z3="0.507723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.597762"
                                 y3="1.370219"
                                 z3="0.230832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.179013"
                                 y3="-2.5814"
                                 z3="-0.801129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.293488"
                                 y3="-1.232227"
                                 z3="0.432137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.48332"
                                 y3="2.398524"
                                 z3="-0.52628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.929905"
                                 y3="0.527693"
                                 z3="0.315459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.530193"
                                 y3="-3.446705"
                                 z3="-0.730657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.617047"
                                 y3="1.080708"
                                 z3="-0.578914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.577676"
                                 y3="-1.377408"
                                 z3="-0.128062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H26FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">389.25150319999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26FN3O4/c23-19-8-6-18(7-9-19)22(27)5-2-10-24-11-13-25(14-12-24)15-16-30-21-4-1-3-20(17-21)26(28)29/h1,3-4,6-9,17H,2,5,10-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,15,30,24,17,21,22,26,27,13,9,10,11,12,14,16,23,19,29,25,20,18,1,6,7,8,3,4,5,2/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:56FOO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s7s9;s7s10;s6;s7;s13;s2s14;s15;s3s17;s18;s2;s19;s19;s20;s20;s8s23;s21;s22;s24;s1s26s27;s25s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3396437 0.0309292 0.0287742</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.11843 -0.09482 -0.06186 -0.04716 -0.03338 -0.01179 0.04155 0.05734 0.06381 0.07074 0.07965 0.08234 0.08680 0.09292 0.09397 0.09559 0.10047 0.10566 0.10776 0.12258 0.12442 0.12483 0.12780 0.12975 0.13346 0.13505 0.14001 0.14083 0.14159 0.14509 0.14794 0.15335 0.15496 0.15716 0.16169 0.16823 0.17316 0.17571 0.17738 0.18461 0.18517 0.19160 0.19339 0.19756 0.20016 0.20288 0.20848 0.20976 0.21211 0.21775 0.22348 0.23318 0.24117 0.24340 0.24701 0.24828 0.24880 0.25355 0.25906 0.26761 0.27213 0.27979 0.28078 0.28523 0.28819 0.29110 0.29641 0.30143 0.30832 0.31337 0.31539 0.31924 0.32289 0.32744 0.32860 0.33376 0.33801 0.33949 0.34391 0.35059 0.35108 0.35709 0.35921 0.36147 0.36455 0.36964 0.37055 0.37681 0.37759 0.38182 0.38541 0.38915 0.39144 0.39560 0.39698 0.40221 0.41103 0.41188 0.41926 0.42391 0.42771 0.43922 0.44277 0.45727 0.45836 0.46539 0.46829 0.47207 0.47695 0.47935 0.48722 0.49056 0.49396 0.50251 0.50926 0.51450 0.52781 0.53360 0.54347 0.55017 0.56131 0.57308 0.58381 0.58677 0.61239 0.61456 0.61834 0.62045 0.62862 0.62984 0.63342 0.65048 0.66217 0.67581 0.67978 0.68657 0.69516 0.72686 0.73527 0.74518 0.75088 0.76979 0.78709 0.79543 0.80038 0.81751 0.82036 0.84502 0.85173 0.86478 0.86719 0.87132 0.88031 0.88481 0.88646 0.88818 0.90103 0.91947 0.92469 0.93607 0.93771 0.93944 0.95035 0.95473 0.95764 0.96375 0.96545 0.98190 0.98539 1.01000 1.01907 1.02500 1.02633 1.02984 1.05608 1.07549 1.08021 1.08755 1.09574 1.10491 1.11494 1.12189 1.12585 1.13436 1.14711 1.15844 1.16332 1.17365 1.18618 1.19806 1.20942 1.24038 1.25339 1.27605 1.28201 1.29292 1.29471 1.32125 1.34763 1.35281 1.40147 1.43564 1.46274 1.46643 1.50662 1.54272 1.57127 1.60821 1.66616 1.78429 1.82399 1.92952 22.24780 22.27472 22.46599 22.49118 22.52261 22.53886 22.54203 22.54396 22.55227 22.57270 22.57826 22.60493 22.63498 22.63788 22.64912 22.67312 22.67537 22.67628 22.68265 22.69473 22.76889 22.77055 31.33843 31.53295 31.55289 41.47243 41.54098 41.55901 41.59903 52.97864</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                                 z3="0.13054">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.673317"
                                 y3="-3.522414"
                                 z3="0.486007">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.336403"
                                 y3="2.177645"
                                 z3="0.320034">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N"
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                                 y3="2.007867"
                                 z3="0.559313">
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                           </atom>
                           <atom elementType="N"
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                                 x3="-6.876907"
                                 y3="-3.12642"
                                 z3="0.231824">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
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                                 z3="-0.719539">
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 z3="0.381545">
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                           <atom elementType="C"
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                                 y3="1.997244"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.839253"
                                 y3="1.107104"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.044203"
                                 y3="1.480044"
                                 z3="-0.601074">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.163048"
                                 y3="-0.047135"
                                 z3="-0.702975">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.499336"
                                 y3="-0.688551"
                                 z3="-0.448628">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.21951"
                                 y3="0.581861"
                                 z3="-0.021764">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.663236"
                                 y3="0.06342"
                                 z3="-0.129484">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.595407"
                                 y3="-2.105303"
                                 z3="-0.539998">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.998871"
                                 y3="-0.80373"
                                 z3="0.156256">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.52629"
                                 y3="1.066636"
                                 z3="-0.301393">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.108833"
                                 y3="-1.669866"
                                 z3="0.045119">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.89854"
                                 y3="-0.5782"
                                 z3="0.094333">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.818032"
                                 y3="-2.764797"
                                 z3="-0.318219">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.606867"
                                 y3="0.170338"
                                 z3="-0.404112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.94433"
                                 y3="-1.980191"
                                 z3="-0.005203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.414968"
                                 y3="-1.219415"
                                 z3="-0.231953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.571261"
                                 y3="1.559662"
                                 z3="2.249447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.22609"
                                 y3="3.236416"
                                 z3="2.150337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.061513"
                                 y3="0.983896"
                                 z3="-1.415406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.493099"
                                 y3="0.20343"
                                 z3="0.096832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.282409"
                                 y3="3.176271"
                                 z3="2.303598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.693114"
                                 y3="3.978885"
                                 z3="0.800734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.800028"
                                 y3="2.60288"
                                 z3="-1.371998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.435794"
                                 y3="0.923015"
                                 z3="-1.264866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.170601"
                                 y3="2.401643"
                                 z3="1.326689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.837026"
                                 y3="0.711814"
                                 z3="0.834927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.30128"
                                 y3="2.993237"
                                 z3="1.237266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.157308"
                                 y3="2.973641"
                                 z3="-0.542156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.608793"
                                 y3="3.07735"
                                 z3="-0.996562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.134956"
                                 y3="1.475126"
                                 z3="-1.616007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.504057"
                                 y3="0.414484"
                                 z3="-0.457375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.798535"
                                 y3="0.582494"
                                 z3="1.313703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.696127"
                                 y3="1.917209"
                                 z3="-1.386023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.47346"
                                 y3="1.815653"
                                 z3="0.365427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.616771"
                                 y3="1.154068"
                                 z3="-0.056337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.689488"
                                 y3="-2.667056"
                                 z3="-0.788881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.017831"
                                 y3="-1.230581"
                                 z3="0.375035">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.664243"
                                 y3="2.144003"
                                 z3="-0.433189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.805257"
                                 y3="-0.018067"
                                 z3="0.339225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.909601"
                                 y3="-3.852615"
                                 z3="-0.383194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.608012"
                                 y3="0.556368"
                                 z3="-0.620356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.234439"
                                 y3="-1.937449"
                                 z3="-0.306442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H26FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">389.25150319999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26FN3O4/c23-19-8-6-18(7-9-19)22(27)5-2-10-24-11-13-25(14-12-24)15-16-30-21-4-1-3-20(17-21)26(28)29/h1,3-4,6-9,17H,2,5,10-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,15,30,24,17,21,22,26,27,13,9,10,11,12,14,16,23,19,29,25,20,18,1,6,7,8,3,4,5,2/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:56FOO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s7s9;s7s10;s6;s7;s13;s2s14;s15;s3s17;s18;s2;s19;s19;s20;s20;s8s23;s21;s22;s24;s1s26s27;s25s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2709485 0.0332109 0.0301073</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= 302 305 305 306 306 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27028 NPrTT= 138258 LenC2= 17477 LenP2D= 52522.</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= 352 RedAO= T EigKep= 6.66D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 306 307 308 308 308 MxSgAt= 56 MxSgA2= 56.</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">-1416.42356351946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.51080195395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087238434493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1403.38197760190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.128824352054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.56994235893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-13.187964757037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.33054905811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.239393300822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.93460461574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.604055557631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.97787915223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043274536492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.99409862694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016219474708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.99969708448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005598457534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00212971316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002432628688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00223948304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109769879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00225624809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016765050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00237536043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119112339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00237666369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001303255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00237685649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00238317568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006319188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00238373826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00238376301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00238376401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00238376432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00238376441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-1417.00238376</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.411523622503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.422190400099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.037373125807e+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=      394598 IEndB=      394598 NGot=   939524096 MDV=   939270395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270395 LenY=   939146050</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">1.34992892e+00 2.44747367e+00 -2.21239032e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">9 8 8 8 8 7 7 7 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055137460 -0.019811181 0.001931047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005073193 0.005013781 -0.000762622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057519126 -0.050576373 -0.003989944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083986840 -0.044841391 -0.002757668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086732190 -0.037967724 0.018063907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185598 -0.012197255 0.013819009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002416906 0.019703299 -0.005913421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002723230 0.071000028 -0.013176227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063201 0.010017145 -0.006225104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217071 0.008808556 -0.007327654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000881003 -0.010107040 0.006358937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369686 -0.010569819 0.005483775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004483209 0.006193165 -0.006740524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005474288 -0.013220411 0.007597525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358163 0.000977083 -0.000384421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004997954 0.016099885 -0.002502024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001474131 0.012035888 -0.006122876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055705235 0.041595552 0.003069410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009977419 -0.000935941 -0.000813469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010477461 0.009795766 -0.003409904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000881317 0.010324470 0.001028407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005540880 -0.009395769 -0.001991998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007517499 -0.005863498 0.002098177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002414271 0.001106381 0.000210851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001033369 0.003811892 -0.000531305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001398381 0.004266730 0.001452198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003685597 -0.004555644 -0.001314542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011667391 0.000425317 -0.001646866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033903164 0.013585864 -0.000923539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013703872 -0.005944980 -0.000782069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001256229 -0.003526811 -0.000311201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665866 -0.001278478 -0.002074643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810579 0.001028476 0.003028253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000498756 -0.000685756 0.003645962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000776930 -0.000974517 -0.002464154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001033362 0.001276074 -0.003052289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000458722 0.003517441 0.001059159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001048570 0.001120776 0.001468991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997849 0.002134665 -0.001925399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002969163 0.001264764 -0.000522790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002951734 -0.005286140 -0.000177942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002040873 -0.001982340 -0.001544256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790530 -0.001306191 0.003440460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002063901 -0.000585469 0.002155497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004842748 -0.002690854 -0.000881847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004667122 -0.000699324 0.001550100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001683346 -0.002234955 0.001781023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000224232 -0.000221760 0.000329464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504648 0.001931440 0.000030094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047068 0.002109612 0.000445439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153145 -0.001190428 0.000138637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284913 0.002182820 -0.000241783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004046584 -0.000345181 0.000569642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377251 -0.002031527 -0.000235501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001735745 0.000950701 -0.000417557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321301 -0.001250813 0.000409574</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086732190</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015943099</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">-1417.03214649206</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216697746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020485398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216693991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216695747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216705699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216708497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216708608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216708608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03216708607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1417.03216709</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">1.410279194059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.401735105178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.027908863938e+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=      394598 IEndB=      394598 NGot=   939524096 MDV=   939270395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270395 LenY=   939146050</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="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">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 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 V V V V V V V V V V V V V V</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">37.167815 29.115926 29.116654 29.117066 29.116977 22.046905 22.049427 22.049163 15.957617 15.955989 15.956677 15.954347 15.958093 15.954492 15.954178 15.953431 15.954258 15.954582 15.955737 15.953271 15.954236 15.954752 15.957177 15.957733 15.957504 15.957527 15.955720 15.958273 15.957272 15.957115 3.669393 2.497559 2.527813 2.614677 2.820245 1.661199 1.787142 1.629260 1.571503 1.805242 1.545235 1.648034 1.652424 1.673811 1.467594 1.680126 1.690801 1.841359 1.689640 1.687402 1.518410 1.488746 1.626905 1.562725 1.866438 1.482225 1.332702 1.801771 1.709076 1.848611 1.645290 1.703020 1.448235 1.468407 1.661402 1.232401 1.488662 1.510723 2.086044 1.328255 1.264386 1.286204 1.206474 1.600301 1.302507 1.459033 1.272841 1.442440 1.647905 1.342496 1.427547 1.684150 1.468476 1.437806 1.514825 1.571633 1.656744 1.480349 1.433645 1.330181 1.677735 1.815707 1.713162 1.239010 1.401001 1.693453 1.673832 1.334997 1.599506 1.384637 2.370558 1.153353 1.335949 2.385077 1.719422 2.589864 1.769894 2.325663 1.689331 1.657083 2.439034 1.853892 1.397903 1.567299 1.857723 1.860786 2.207386 2.404574 2.316081 1.287212 1.212868 1.285971 1.878184 1.807806 1.553863 1.458297 1.477892 1.239287 1.603879 1.711070 1.330546 1.300897 1.270650 1.420200 1.325241 1.294684 1.443216 1.425083 1.407859 1.558695 1.329551 1.421511 1.450716 1.745697 1.487112 1.620178 1.442980 1.307217 1.789299 1.427550 1.581844 1.433187 1.150885 1.557905 1.891965 1.556140 1.204411 1.558807 1.464150 1.491007 1.579790 1.583792 1.897296 1.411362 1.644053 1.330931 1.416697 1.641364 1.450902 1.830557 1.771553 1.544892 1.807659 1.192285 1.429722 1.386056 1.643363 1.540235 1.339813 1.627414 1.754555 1.624390 1.795937 1.765816 1.509910 1.639479 1.660700 1.872075 1.805571 1.667235 1.862179 1.658399 1.887552 2.073507 1.765719 1.608724 1.841102 1.867760 1.922370 2.159523 1.841895 1.654889 2.088291 1.999468 1.691951 2.100855 2.298608 2.079887 1.965650 2.170946 2.070779 1.819278 2.206644 1.858620 2.391149 2.336759 1.507700 2.055779 1.806512 2.503985 2.084847 1.923871 2.110744 2.061622 2.073252 2.041613 2.264510 2.319596 2.511953 2.079747 2.361234 2.247657 2.145492 2.245740 3.286748 3.142472 2.701392 2.224300 2.258730 2.007274 2.202338 1.956635 2.182361 2.814690 2.651614 2.160834 2.423425 2.422085 2.266557 2.291774 2.141358 2.476426 2.427860 2.515809 2.435564 2.603425 2.400797 2.678238 2.588637 2.595968 2.904543 2.810497 2.882659 3.070097 2.700010 2.832223 2.783428 2.851511 2.894884 2.889556 2.796459 2.851591 2.952256 2.891927 2.984442 2.930460 2.889870 2.902268 2.938686 2.825650 2.955914 2.866984 3.027179 2.993199 2.929080 2.536412 2.710322 2.740053 2.670486 3.186429 2.734519 2.772396 2.668155 2.690164 2.779454 2.824209 2.652054 2.775017 2.666481 2.705277 2.760449 3.006913 2.702354 2.810882 2.859996 2.694496 2.726906 2.768250 2.802709 3.892159 3.034248 2.957308 2.956875 3.064966 3.044329 3.987027 4.808468 3.832274 5.083797 5.344782 5.378751 6.418747 57.409750 57.408714 57.410463 57.403720 57.405553 57.408150 57.405434 57.407365 57.408519 57.404581 57.413482 57.381160 57.394787 57.399383 57.388075 57.390537 57.388312 57.396624 57.389987 57.387319 57.381443 57.383574 80.066741 80.072840 80.072265 105.851844 105.844073 105.840995 105.839266 135.435125</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.410279194059D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10308.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T23:24:52.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </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">
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                        y3="3.23641581"
                        z3="2.15033694"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0615135"
                        y3="0.9838958"
                        z3="-1.41540559"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.49309937"
                        y3="0.20342994"
                        z3="0.09683214"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.28240948"
                        y3="3.17627113"
                        z3="2.30359779"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.69311374"
                        y3="3.97888489"
                        z3="0.80073355"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.80002796"
                        y3="2.6028795"
                        z3="-1.37199835"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.43579429"
                        y3="0.92301537"
                        z3="-1.26486645"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.17060061"
                        y3="2.40164331"
                        z3="1.32668857"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.83702633"
                        y3="0.71181442"
                        z3="0.83492716"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.30128004"
                        y3="2.99323742"
                        z3="1.23726559"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.15730815"
                        y3="2.97364068"
                        z3="-0.54215562"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.60879277"
                        y3="3.0773505"
                        z3="-0.99656196"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.13495592"
                        y3="1.47512637"
                        z3="-1.61600671"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.50405688"
                        y3="0.41448384"
                        z3="-0.45737514"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.79853514"
                        y3="0.58249445"
                        z3="1.31370266"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.69612727"
                        y3="1.91720887"
                        z3="-1.38602338"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.47345982"
                        y3="1.81565335"
                        z3="0.36542743"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.61677074"
                        y3="1.15406848"
                        z3="-0.05633665"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.68948773"
                        y3="-2.66705642"
                        z3="-0.78888148"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.01783133"
                        y3="-1.23058056"
                        z3="0.37503471"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.66424308"
                        y3="2.14400271"
                        z3="-0.4331893"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.80525728"
                        y3="-0.01806684"
                        z3="0.33922498"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.90960133"
                        y3="-3.85261481"
                        z3="-0.38319395"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.60801178"
                        y3="0.5563682"
                        z3="-0.62035643"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.23443854"
                        y3="-1.93744861"
                        z3="-0.30644201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">389.25150319999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26FN3O4/c23-19-8-6-18(7-9-19)22(27)5-2-10-24-11-13-25(14-12-24)15-16-30-21-4-1-3-20(17-21)26(28)29/h1,3-4,6-9,17H,2,5,10-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,15,30,24,17,21,22,26,27,13,9,10,11,12,14,16,23,19,29,25,20,18,1,6,7,8,3,4,5,2/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:56FOO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s7s9;s7s10;s6;s7;s13;s2s14;s15;s3s17;s18;s2;s19;s19;s20;s20;s8s23;s21;s22;s24;s1s26s27;s25s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s26;s27;s28;s30;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218652</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</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">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26FN3O4)]</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="10.17213"
                        y3="-2.62714"
                        z3="0.21792"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.22224"
                        y3="1.55182"
                        z3="0.05671"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.16406"
                        y3="-0.75996"
                        z3="-1.01724"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.88935"
                        y3="-3.92123"
                        z3="0.13054"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.67332"
                        y3="-3.52241"
                        z3="0.48601"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.3364"
                        y3="2.17765"
                        z3="0.32003"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.55309"
                        y3="2.00787"
                        z3="0.55931"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.87691"
                        y3="-3.12642"
                        z3="0.23182"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64704"
                        y3="2.46996"
                        z3="1.60173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5571"
                        y3="1.17604"
                        z3="-0.45267"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77208"
                        y3="3.00077"
                        z3="1.33829"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.86376"
                        y3="1.69611"
                        z3="-0.71954"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.75313"
                        y3="1.77819"
                        z3="0.51086"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97527"
                        y3="2.37481"
                        z3="0.38155"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.60102"
                        y3="1.99724"
                        z3="-0.76158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83925"
                        y3="1.1071"
                        z3="0.34013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0442"
                        y3="1.48004"
                        z3="-0.60107"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.16305"
                        y3="-0.04714"
                        z3="-0.70298"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.49934"
                        y3="-0.68855"
                        z3="-0.44863"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.21951"
                        y3="0.58186"
                        z3="-0.02176"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.66324"
                        y3="0.06342"
                        z3="-0.12948"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.59541"
                        y3="-2.1053"
                        z3="-0.5400"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.99887"
                        y3="-0.80373"
                        z3="0.15626"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.52629"
                        y3="1.06664"
                        z3="-0.30139"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.10883"
                        y3="-1.66987"
                        z3="0.04512"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.89854"
                        y3="-0.5782"
                        z3="0.09433"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.81803"
                        y3="-2.7648"
                        z3="-0.31822"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.60687"
                        y3="0.17034"
                        z3="-0.40411"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.94433"
                        y3="-1.98019"
                        z3="-0.0052"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.41497"
                        y3="-1.21942"
                        z3="-0.23195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.57126"
                        y3="1.55966"
                        z3="2.24945"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.22609"
                        y3="3.23642"
                        z3="2.15034"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.06151"
                        y3="0.9839"
                        z3="-1.41541"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.4931"
                        y3="0.20343"
                        z3="0.09683"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.28241"
                        y3="3.17627"
                        z3="2.3036"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.69311"
                        y3="3.97889"
                        z3="0.80073"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.80003"
                        y3="2.60288"
                        z3="-1.3720"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.43579"
                        y3="0.92302"
                        z3="-1.26487"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.1706"
                        y3="2.40164"
                        z3="1.32669"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.83703"
                        y3="0.71181"
                        z3="0.83493"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.30128"
                        y3="2.99324"
                        z3="1.23727"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.15731"
                        y3="2.97364"
                        z3="-0.54216"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.60879"
                        y3="3.07735"
                        z3="-0.99656"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.13496"
                        y3="1.47513"
                        z3="-1.61601"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.50406"
                        y3="0.41448"
                        z3="-0.45738"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.79854"
                        y3="0.58249"
                        z3="1.3137"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.69613"
                        y3="1.91721"
                        z3="-1.38602"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.47346"
                        y3="1.81565"
                        z3="0.36543"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.61677"
                        y3="1.15407"
                        z3="-0.05634"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.68949"
                        y3="-2.66706"
                        z3="-0.78888"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.01783"
                        y3="-1.23058"
                        z3="0.37504"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.66424"
                        y3="2.1440"
                        z3="-0.43319"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.80526"
                        y3="-0.01807"
                        z3="0.33923"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.9096"
                        y3="-3.85262"
                        z3="-0.38319"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.60801"
                        y3="0.55637"
                        z3="-0.62036"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.23444"
                        y3="-1.93745"
                        z3="-0.30644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <formula concise="C22H26FN3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">389.25150319999966</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/C22H26FN3O4/c23-19-8-6-18(7-9-19)22(27)5-2-10-24-11-13-25(14-12-24)15-16-30-21-4-1-3-20(17-21)26(28)29/h1,3-4,6-9,17H,2,5,10-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,15,30,24,17,21,22,26,27,13,9,10,11,12,14,16,23,19,29,25,20,18,1,6,7,8,3,4,5,2/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:56FOO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s7s9;s7s10;s6;s7;s13;s2s14;s15;s3s17;s18;s2;s19;s19;s20;s20;s8s23;s21;s22;s24;s1s26s27;s25s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s26;s27;s28;s30;/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-25407.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=000218652-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=3GB</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">000218652</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">19 16 16 16 16 14 14 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 0 0 0 0 2 2 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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">0.000157 0.000037 0.090950 0.022930</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">-5.747149e-06</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">2546.5148985474</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">110</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H26FN3O4</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="-10.160654"
                                 y3="2.542006"
                                 z3="0.56892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.253969"
                                 y3="-1.501596"
                                 z3="-0.148727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.16497"
                                 y3="0.805976"
                                 z3="-0.896323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.887618"
                                 y3="3.974322"
                                 z3="0.240495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.681115"
                                 y3="3.536201"
                                 z3="0.608757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.294595"
                                 y3="-2.192631"
                                 z3="0.191215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.597722"
                                 y3="-2.017465"
                                 z3="0.388852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.882235"
                                 y3="3.166976"
                                 z3="0.307039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.579718"
                                 y3="-2.564187"
                                 z3="1.437935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.536076"
                                 y3="-1.136143"
                                 z3="-0.527178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.837563"
                                 y3="-3.0657"
                                 z3="1.114114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.882816"
                                 y3="-1.626705"
                                 z3="-0.85374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.710013"
                                 y3="-1.817348"
                                 z3="0.433817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.018626"
                                 y3="-2.361137"
                                 z3="0.161337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.580004"
                                 y3="-1.95782"
                                 z3="-0.834798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.873726"
                                 y3="-1.087041"
                                 z3="0.188656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.02317"
                                 y3="-1.463238"
                                 z3="-0.614131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.153462"
                                 y3="0.066403"
                                 z3="-0.612096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.48879"
                                 y3="0.679498"
                                 z3="-0.291492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.243508"
                                 y3="-0.521122"
                                 z3="-0.180592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.641821"
                                 y3="-0.100693"
                                 z3="-0.002013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.595425"
                                 y3="2.09843"
                                 z3="-0.286706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.01753"
                                 y3="0.847909"
                                 z3="0.093129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.547882"
                                 y3="-0.976468"
                                 z3="-0.515469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.119782"
                                 y3="1.727802"
                                 z3="0.01973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.876753"
                                 y3="0.515387"
                                 z3="0.286318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.81783"
                                 y3="2.732575"
                                 z3="0.00055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.620722"
                                 y3="-0.06726"
                                 z3="-0.577931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.933176"
                                 y3="1.920511"
                                 z3="0.281065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.423343"
                                 y3="1.306528"
                                 z3="-0.310301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.497629"
                                 y3="-1.698336"
                                 z3="2.143264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.143658"
                                 y3="-3.369675"
                                 z3="1.944771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.059486"
                                 y3="-0.884321"
                                 z3="-1.46571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.46798"
                                 y3="-0.201694"
                                 z3="0.084524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.366829"
                                 y3="-3.301043"
                                 z3="2.05621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.754759"
                                 y3="-4.006546"
                                 z3="0.514233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.812656"
                                 y3="-2.488625"
                                 z3="-1.563783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.439756"
                                 y3="-0.814857"
                                 z3="-1.356734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.108333"
                                 y3="-2.496674"
                                 z3="1.213821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.794555"
                                 y3="-0.775484"
                                 z3="0.829538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.364353"
                                 y3="-3.032529"
                                 z3="0.967998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.187226"
                                 y3="-2.895969"
                                 z3="-0.803282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.585366"
                                 y3="-3.019979"
                                 z3="-1.140893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.133177"
                                 y3="-1.376675"
                                 z3="-1.660922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.519434"
                                 y3="-0.345554"
                                 z3="-0.554831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.847814"
                                 y3="-0.628515"
                                 z3="1.195529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.68681"
                                 y3="-1.85222"
                                 z3="-1.414467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.432283"
                                 y3="-1.865453"
                                 z3="0.335537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.587167"
                                 y3="-1.193412"
                                 z3="-0.002397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.697827"
                                 y3="2.682232"
                                 z3="-0.514063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.038066"
                                 y3="1.251939"
                                 z3="0.357546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.690116"
                                 y3="-2.04165"
                                 z3="-0.721084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.775233"
                                 y3="-0.06654"
                                 z3="0.509816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.917411"
                                 y3="3.82159"
                                 z3="0.009716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.620077"
                                 y3="-0.430577"
                                 z3="-0.83747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.236769"
                                 y3="2.034042"
                                 z3="-0.351722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H26FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">389.25150319999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26FN3O4/c23-19-8-6-18(7-9-19)22(27)5-2-10-24-11-13-25(14-12-24)15-16-30-21-4-1-3-20(17-21)26(28)29/h1,3-4,6-9,17H,2,5,10-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,15,30,24,17,21,22,26,27,13,9,10,11,12,14,16,23,19,29,25,20,18,1,6,7,8,3,4,5,2/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:56FOO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s7s9;s7s10;s6;s7;s13;s2s14;s15;s3s17;s18;s2;s19;s19;s20;s20;s8s23;s21;s22;s24;s1s26s27;s25s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s26;s27;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2709485 0.0332109 0.0301073</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= 27028 NPrTT= 138258 LenC2= 17477 LenP2D= 52522.</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= 352 RedAO= T EigKep= 6.66D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 306 307 307 307 307 MxSgAt= 56 MxSgA2= 56.</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">-1416.44102931538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.52780006762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086770752242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.17183805245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.355962015174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.66601065318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.494172600731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.30859878023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.357411872951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.92677187537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.618173095143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.73563575399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.191136121387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.93010348825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194467734259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.91636168559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013741802651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.00971855292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093356867325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03053486349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020816310567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03204592496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001511061478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03211282711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066902149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03211890855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006081433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03213420687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015298328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03211626082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017946059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03214208447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025823656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03213978666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002297814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03214131149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001524836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03214387481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002563313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03214398559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03214398757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03214398760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.03214398760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1417.03214399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.410279289753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.401735292324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.027908960036e+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=      395182 IEndB=      395182 NGot=   402653184 MDV=   402398899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402398899 LenY=   402274554</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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="1">IDoAtm=111111</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= 402652268 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= 520000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 7.65D+02 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.07D+03 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 2.06D+00 9.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 1.81D-03 4.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 1.98D-06 1.90D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 2.93D-11 7.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 7.03D-15 7.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 801 with 171 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 282.50 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">389.987 -5.238 296.056 -29.127 7.526 161.448</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">684.906 10.361 591.235 -87.621 24.335 276.771</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">PT10855.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-29T00:11:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-24.29081 -18.80837 -18.79797 -18.79794 -18.76424 -14.20843 -13.99654 -13.98780 -10.01293 -10.00015 -9.99071 -9.97662 -9.96221 -9.94244 -9.93866 -9.93818 -9.93673 -9.93491 -9.93471 -9.93393 -9.93196 -9.93189 -9.93128 -9.92219 -9.92089 -9.91861 -9.91788 -9.91748 -9.91426 -9.89676 -1.12003 -1.10682 -0.98629 -0.95932 -0.95137 -0.86114 -0.82498 -0.81372 -0.81092 -0.74226 -0.73195 -0.71536 -0.71085 -0.70809 -0.69154 -0.68705 -0.65469 -0.64150 -0.61297 -0.58868 -0.58494 -0.58029 -0.56935 -0.54771 -0.54013 -0.53541 -0.50967 -0.50577 -0.49206 -0.49182 -0.46953 -0.46578 -0.45877 -0.45763 -0.45482 -0.44834 -0.44518 -0.44259 -0.42742 -0.42357 -0.41668 -0.41593 -0.41254 -0.40937 -0.40794 -0.40710 -0.40490 -0.39538 -0.38487 -0.38348 -0.36831 -0.36593 -0.36274 -0.35826 -0.35468 -0.34919 -0.34567 -0.34364 -0.33780 -0.33176 -0.32281 -0.32144 -0.31534 -0.30905 -0.30799 -0.30427 -0.30022 -0.29380 -0.28676 -0.28382 -0.26681 -0.25904 -0.25704 -0.25453 -0.24328 -0.23584 -0.21766 -0.21450 -0.17247 -0.16470</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.13596 -0.10678 -0.06800 -0.05529 -0.04218 -0.01961 0.03246 0.03393 0.05340 0.06887 0.07665 0.08124 0.08319 0.08534 0.08746 0.08884 0.09103 0.10318 0.10768 0.11250 0.12161 0.12266 0.12495 0.12688 0.12904 0.13001 0.13426 0.13703 0.13770 0.14031 0.14476 0.14563 0.15148 0.15398 0.15565 0.16035 0.16503 0.16712 0.17314 0.17935 0.18130 0.18245 0.18816 0.19556 0.19725 0.20020 0.20608 0.20939 0.21052 0.21243 0.21923 0.22155 0.22442 0.22971 0.23556 0.24140 0.24575 0.24990 0.25260 0.25442 0.26287 0.27014 0.27248 0.27998 0.28536 0.28837 0.29595 0.29762 0.30388 0.31049 0.31298 0.31474 0.31622 0.32125 0.32626 0.33099 0.33639 0.33864 0.34234 0.34303 0.34446 0.35235 0.35513 0.35754 0.35784 0.36598 0.36704 0.37031 0.37184 0.37425 0.37849 0.38216 0.38781 0.38997 0.39043 0.39947 0.40222 0.40589 0.40958 0.41609 0.42209 0.43335 0.43724 0.44822 0.45278 0.45765 0.46305 0.46881 0.47139 0.47799 0.48177 0.48493 0.48821 0.49576 0.50260 0.50819 0.51667 0.52044 0.53809 0.54235 0.54521 0.56228 0.57623 0.57776 0.59357 0.59659 0.60159 0.60919 0.61971 0.62528 0.62953 0.64507 0.64781 0.67218 0.67498 0.68433 0.68775 0.71746 0.73182 0.73414 0.75043 0.77309 0.79308 0.79953 0.80823 0.81771 0.82076 0.84335 0.85290 0.85535 0.86898 0.87196 0.87284 0.87901 0.88354 0.88827 0.90117 0.91149 0.92669 0.93189 0.93444 0.94346 0.94695 0.95127 0.95152 0.95943 0.96279 0.97002 0.98211 0.99731 1.01078 1.02319 1.02662 1.02966 1.04987 1.06525 1.07524 1.08367 1.08881 1.09373 1.10176 1.11975 1.12281 1.13022 1.14540 1.15528 1.16175 1.18050 1.18913 1.20271 1.20784 1.23734 1.24837 1.26025 1.26900 1.28827 1.29685 1.31990 1.34674 1.36895 1.39609 1.42930 1.44768 1.45542 1.51895 1.54381 1.54620 1.60918 1.68279 1.73602 1.79950 1.91120 22.24374 22.26491 22.45540 22.48455 22.52093 22.52939 22.53419 22.53912 22.54706 22.56387 22.57546 22.60501 22.62308 22.63354 22.64692 22.66132 22.66454 22.67106 22.67801 22.68789 22.74876 22.74956 31.34438 31.53163 31.55232 41.45051 41.53970 41.54147 41.56348 52.97222</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">F O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.195058 -0.267041 -0.220867 -0.206483 -0.211019 -0.083246 -0.088655 0.021693 -0.368269 -0.362137 -0.379060 -0.379094 -0.348597 -0.369053 -0.415537 -0.308285 -0.530580 0.123285 0.299310 0.398175 -0.308780 -0.321796 -0.473153 -0.377189 0.381802 -0.385287 -0.368902 -0.159460 0.334259 -0.383691 0.184425 0.203896 0.209301 0.194226 0.205764 0.187392 0.195403 0.199028 0.193606 0.217891 0.222449 0.205927 0.218923 0.229338 0.222017 0.230936 0.247658 0.225280 0.253160 0.284922 0.308663 0.261147 0.260440 0.263535 0.240372 0.287015</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">F O O O O N N N 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="30">-0.195058 -0.267041 -0.220867 -0.206483 -0.211019 -0.083246 -0.088655 0.021693 0.020051 0.041390 0.014097 0.015337 0.062900 0.059323 0.032724 0.144668 -0.057642 0.123285 0.299310 0.398175 -0.055620 -0.036873 -0.164489 -0.116042 0.381802 -0.124846 -0.105367 0.080911 0.334259 -0.096676</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">-1.08585096e+00 -2.63870705e+00 -9.09148608e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.89986891e+02 -5.23810765e+00 2.96056156e+02 -2.91267462e+01 7.52631735e+00 1.61448451e+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">-9.7016 -2.1168 -0.0008 0.0008 0.0011 2.3013 4.9200 10.9374 12.6898</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
