<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071415</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="1.2569"
                        y3="-0.4581"
                        z3="-1.2763"/>
                  <atom elementType="F" id="a2" x3="3.4380" y3="3.0375" z3="0.0859"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.0734"
                        y3="-0.1721"
                        z3="-1.9593"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.0486"
                        y3="-1.9784"
                        z3="1.7583"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.2027"
                        y3="0.1392"
                        z3="0.6607"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.9689"
                        y3="-2.2573"
                        z3="-0.2822"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.1200"
                        y3="-0.7432"
                        z3="-1.5127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9146"
                        y3="-0.1362"
                        z3="0.2013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9446"
                        y3="0.9850"
                        z3="-0.2319"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4263"
                        y3="0.9048"
                        z3="0.4567"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0997"
                        y3="-0.4651"
                        z3="0.1011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1859"
                        y3="0.2783"
                        z3="-0.6028"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7818"
                        y3="2.2486"
                        z3="-0.0597"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2694"
                        y3="-1.4805"
                        z3="-0.1984"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1723"
                        y3="1.8403"
                        z3="-0.6102"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.1529"
                        y3="-1.6718"
                        z3="0.3774"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5604"
                        y3="-0.5795"
                        z3="0.6932"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3125"
                        y3="2.0851"
                        z3="0.0250"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2292"
                        y3="-0.1206"
                        z3="1.7229"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.7233"
                        y3="1.9883"
                        z3="0.5882"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.3429"
                        y3="0.6593"
                        z3="0.2339"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.4533"
                        y3="-0.3911"
                        z3="-0.1581"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.2863"
                        y3="2.5396"
                        z3="0.1626"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.6166"
                        y3="-0.6224"
                        z3="2.2381"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.2231"
                        y3="-1.8610"
                        z3="0.2082"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.4818"
                        y3="0.5969"
                        z3="-0.4740"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.7483"
                        y3="-1.7433"
                        z3="-0.7716"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.3555"
                        y3="-1.9267"
                        z3="-0.4986"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.0718"
                        y3="-0.6958"
                        z3="-0.8778"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.7475"
                        y3="0.8919"
                        z3="-1.3113"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2944"
                        y3="0.9778"
                        z3="1.5409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.8277"
                        y3="2.5561"
                        z3="0.9910"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.3734"
                        y3="3.0898"
                        z3="-0.6300"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1929"
                        y3="-1.5545"
                        z3="-1.2899"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9022"
                        y3="-2.3096"
                        z3="0.1348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.2347"
                        y3="2.1982"
                        z3="-1.6471"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5659"
                        y3="-2.5602"
                        z3="-0.1142"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.8723"
                        y3="3.0341"
                        z3="0.3542"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.3628"
                        y3="2.1456"
                        z3="-1.0705"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.8184"
                        y3="-1.0018"
                        z3="2.0021"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.3361"
                        y3="-0.1222"
                        z3="2.3499"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.8061"
                        y3="0.7567"
                        z3="2.0261"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.7101"
                        y3="2.1186"
                        z3="1.6750"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.1408"
                        y3="3.6254"
                        z3="0.1070"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.2681"
                        y3="2.3418"
                        z3="-0.2786"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.2945"
                        y3="2.2857"
                        z3="1.2261"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.2889"
                        y3="-1.5880"
                        z3="2.6382"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.6424"
                        y3="-0.4745"
                        z3="2.6012"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.9969"
                        y3="0.1486"
                        z3="2.7053"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.4544"
                        y3="0.4008"
                        z3="-2.4405"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.7535"
                        y3="-2.8037"
                        z3="0.4806"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.4955"
                        y3="-2.7793"
                        z3="1.8466"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.0090"
                        y3="1.4895"
                        z3="-0.7932"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.9646"
                        y3="-2.4546"
                        z3="-0.5129"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.8436"
                        y3="-1.6742"
                        z3="-1.8579"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.7786"
                        y3="-2.8781"
                        z3="-0.7992"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.6792"
                        y3="-1.6677"
                        z3="-0.5881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 F 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.22920639999967</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/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,28,25,13,26,18,14,27,15,29,9,10,21,20,16,22,17,8,11,12,2,1,6,7,4,5,3/CRV:4.3,5.3,7.3,12.3,15.3,18.3,26.1,28.1/rA:57FFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s9;s8;s12s13;s4s11s14;s11;s10;s8;s2s18;s17s20;s5s12;s15;s17;s17;s21;s6s22;s25;s7s26s28;s9;s10;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;s20;s23;s23;s23;s24;s24;s24;s3;s25;s4;s26;s27;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31308.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=000071415.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000071415</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">19 19 16 16 16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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="60">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 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">11 20 12 50 16 52 22 27 57 29 9 12 14 19 10 13 30 11 18 31 16 17 15 22 15 32 33 16 34 35 23 36 37 21 24 25 20 38 39 40 41 42 21 43 26 27 44 45 46 47 48 49 28 51 29 53 54 55 29 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.3864 1.3653 1.4337 0.971 1.4184 0.9723 1.2301 1.4119 0.9725 1.2264 1.5446 1.5603 1.5438 1.5539 1.5362 1.5255 1.1012 1.5673 1.5378 1.0946 1.5585 1.5803 1.5621 1.5007 1.5502 1.0957 1.0953 1.5463 1.0967 1.0949 1.5255 1.0987 1.0961 1.5355 1.5465 1.5221 1.5221 1.0967 1.0983 1.0962 1.0912 1.0929 1.5085 1.0947 1.3424 1.5139 1.0969 1.0944 1.0934 1.0954 1.0982 1.094 1.3365 1.0878 1.4772 1.0847 1.0895 1.0927 1.4738 1.0838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">12 16 27 9 9 9 12 12 14 8 8 8 10 10 13 9 9 9 11 11 18 1 1 1 10 10 16 3 3 3 8 8 15 9 9 9 15 15 32 8 8 8 16 16 34 12 12 12 13 13 23 4 4 4 11 11 14 11 11 11 21 21 24 10 10 10 20 20 38 8 8 8 40 40 41 2 2 2 18 18 21 17 17 20 5 5 12 15 15 15 44 44 45 17 17 17 47 47 48 17 17 28 21 21 29 6 6 6 22 22 54 25 25 29 7 7 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">3 4 6 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">50 52 57 12 14 19 14 19 19 10 13 30 13 30 30 11 18 31 18 31 31 10 16 17 16 17 17 8 15 22 15 22 22 15 32 33 32 33 33 16 34 35 34 35 35 13 23 36 23 36 36 11 14 37 14 37 37 21 24 25 24 25 25 20 38 39 38 39 39 40 41 42 41 42 42 18 21 43 21 43 43 20 26 26 12 27 27 44 45 46 45 46 46 47 48 49 48 49 49 28 51 51 29 53 53 22 54 55 54 55 55 29 56 56 26 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">109.4833 107.917 107.5584 100.0385 107.2791 113.2353 116.0034 109.6952 110.2977 113.3792 103.0006 109.0234 118.841 105.9759 106.1946 109.1075 110.387 109.4486 111.0728 109.5591 107.2358 105.6476 104.4146 105.5342 112.0553 112.0489 116.0439 109.8888 107.9967 101.9175 105.1286 114.6386 117.0513 103.5328 111.3262 111.8852 112.1387 110.5993 107.42 113.3122 110.2187 109.819 107.3437 108.9409 106.9835 105.6341 116.7192 109.2511 110.7549 107.4743 106.6956 112.6218 108.762 106.807 113.3898 108.6104 106.25 107.491 114.1976 110.1214 107.6175 111.2268 106.2088 112.4231 110.4006 110.4063 108.4206 109.2754 105.6714 110.4975 113.3869 112.7433 107.0009 106.9125 105.8905 107.4694 112.0624 106.2668 110.4757 110.4017 110.0595 115.5426 123.543 120.8812 121.2943 122.4169 116.2888 109.3425 111.5943 113.0634 106.1092 106.2691 110.0851 112.2385 111.1311 112.7363 106.1052 107.2065 107.0387 125.3673 117.5081 117.1025 121.5782 121.9566 116.4584 110.68 107.5696 106.991 110.288 111.3091 109.882 120.4527 121.374 118.1699 121.1106 121.0865 117.8022</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="199">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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">50 50 50 52 52 52 57 57 57 12 12 12 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 12 12 12 14 14 14 8 8 8 13 13 13 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 18 18 18 31 31 31 9 9 9 11 11 11 31 31 31 1 1 1 10 10 10 17 17 17 1 1 1 10 10 10 16 16 16 3 3 3 8 8 8 22 22 22 3 3 8 8 15 15 9 9 9 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 12 12 12 13 13 13 36 36 36 11 11 24 24 25 25 11 11 11 21 21 21 25 25 25 11 11 21 21 24 24 10 10 10 38 38 38 39 39 39 2 2 18 18 43 43 17 17 20 20 5 5 5 12 12 12 17 17 51 51 21 21 53 53 25 25 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">12 12 12 16 16 16 27 27 27 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">8 15 22 11 14 37 22 54 55 10 13 30 10 13 30 10 13 30 3 15 22 3 15 22 3 15 22 16 34 35 16 34 35 16 34 35 40 41 42 40 41 42 40 41 42 11 18 31 11 18 31 11 18 31 15 32 33 15 32 33 15 32 33 1 16 17 1 16 17 1 16 17 20 38 39 20 38 39 20 38 39 4 14 37 4 14 37 4 14 37 21 24 25 21 24 25 21 24 25 13 23 36 13 23 36 13 23 36 5 27 5 27 5 27 12 23 36 12 23 36 12 23 36 4 11 37 4 11 37 4 11 37 44 45 46 44 45 46 44 45 46 20 26 20 26 20 26 47 48 49 47 48 49 47 48 49 28 51 28 51 28 51 2 21 43 2 21 43 2 21 43 17 26 17 26 17 26 29 53 29 53 6 54 55 6 54 55 29 56 29 56 7 28 7 28 7 26 7 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">-75.5817 38.5818 162.4496 -175.4736 57.9596 -56.3284 64.9079 -174.5432 -56.5247 177.2273 47.498 -64.9831 -61.3499 168.9208 56.4398 60.582 -69.1473 178.3716 80.9344 -35.0524 -165.0161 -34.0247 -150.0115 80.0248 -159.7972 84.216 -45.7477 55.1616 -65.1448 177.2349 165.9459 45.6394 -71.9808 -68.5877 171.1058 53.4856 -173.0487 -52.9321 67.3823 76.1478 -163.7357 -43.4212 -52.8208 67.2957 -172.3898 60.2106 -177.4664 -59.6614 -178.6011 -56.2781 61.5268 -59.3366 62.9864 -179.2087 -41.679 78.9896 -160.8006 -167.9825 -47.3139 72.8959 72.8658 -166.4656 -46.2558 61.6037 -51.501 176.0293 -60.3058 -173.4105 54.1198 -178.5925 68.3028 -64.1669 -175.1613 63.6287 -52.849 -54.0003 -175.2103 68.312 65.6814 -55.5285 -172.0062 170.2035 -65.749 52.1137 -75.9298 48.1177 165.9804 54.5216 178.5691 -63.5682 61.4251 -179.2668 -59.8898 -53.0702 66.238 -174.3851 176.4753 -64.2165 55.1604 -106.8229 129.6149 8.5188 10.4589 -113.1034 125.8005 138.992 15.4298 -105.6663 -147.5718 32.4618 93.7875 -86.1789 -30.0341 149.9995 18.8577 146.1114 -97.696 -101.2587 25.995 142.1876 138.8606 -93.8856 22.3069 75.2183 -50.9053 -170.1305 -162.8554 71.0211 -48.2042 -47.3433 -173.4669 67.3079 178.0061 -64.9157 59.8313 57.1152 174.1934 -61.0596 -59.5588 57.5195 -177.7336 55.6937 -122.2252 -67.74 114.3411 176.3134 -1.6054 74.1225 -167.236 -47.0659 -166.6407 -47.9993 72.1708 -47.4372 71.2043 -168.6256 120.5738 -61.1892 1.516 179.7529 -115.2944 62.9426 176.703 54.1657 -67.8067 -60.9605 176.5022 54.5298 53.7534 -68.7839 169.2437 -176.7427 1.2362 -56.9346 121.0443 65.2391 -116.782 0.4043 179.4194 -177.4077 1.6074 0.5893 -118.3272 119.4385 -179.4447 61.6388 -60.5955 -0.1979 179.1226 -178.4412 0.8793 -179.2429 1.0704 1.6905 -177.9962 179.1375 -1.1757 -0.2044 179.4824</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="199">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 22731 LenP2D= 70562.</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= 346 RedAO= T EigKep= 5.53D-04 NBF= 346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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 15 out of a maximum of 342</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="165">0.00151 0.00209 0.00239 0.00301 0.00345 0.00431 0.00447 0.00531 0.00603 0.00716 0.00736 0.00933 0.00937 0.01247 0.01274 0.01434 0.01529 0.01620 0.01730 0.01792 0.02075 0.02184 0.02277 0.02442 0.02496 0.03098 0.03519 0.03568 0.03736 0.04021 0.04107 0.04304 0.04348 0.04518 0.04590 0.04677 0.04826 0.04943 0.05041 0.05200 0.05297 0.05321 0.05380 0.05382 0.05468 0.05535 0.05619 0.05697 0.05707 0.05846 0.05929 0.06010 0.06395 0.06491 0.06769 0.06970 0.07074 0.07252 0.07422 0.07497 0.07830 0.08081 0.08176 0.08311 0.08465 0.08636 0.09052 0.09862 0.10504 0.10607 0.11637 0.11776 0.13238 0.13299 0.13862 0.14495 0.15475 0.15735 0.15867 0.15938 0.15975 0.15977 0.15993 0.15999 0.16002 0.16004 0.16016 0.16036 0.16059 0.16083 0.16184 0.16405 0.16748 0.17042 0.17888 0.18909 0.19154 0.19825 0.20476 0.21202 0.22221 0.22674 0.22838 0.23432 0.24896 0.24960 0.25361 0.25634 0.26339 0.26741 0.27319 0.27470 0.27654 0.27840 0.28271 0.28599 0.28780 0.29028 0.29396 0.29518 0.29697 0.30442 0.30907 0.31551 0.32054 0.33216 0.33462 0.33638 0.33828 0.33886 0.33892 0.34038 0.34043 0.34063 0.34093 0.34140 0.34184 0.34205 0.34237 0.34280 0.34307 0.34340 0.34371 0.34400 0.34508 0.34679 0.34715 0.34830 0.35039 0.35195 0.35417 0.35522 0.35977 0.38221 0.41056 0.43448 0.44956 0.50360 0.52832 0.53002 0.53473 0.53847 0.57838 0.89044 0.92449</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.59614667D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173987 0.00000275 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000245 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="376">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 R59 R60 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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="376">2.82925 2.76891 2.80315 1.86963 2.79160 1.87078 2.39128 2.73408 1.88870 2.40871 2.95326 3.01959 2.91986 2.93243 2.91942 2.91303 2.10588 2.93960 2.93364 2.09179 2.94580 2.99837 3.02141 2.88836 2.96467 2.09066 2.08620 2.92914 2.08772 2.09901 2.91470 2.09596 2.09618 2.89737 2.97408 2.86964 2.90394 2.08643 2.08917 2.08549 2.08142 2.08044 2.85985 2.09445 2.57569 2.88717 2.09003 2.08673 2.08332 2.07646 2.08567 2.08531 2.57148 2.07468 2.79743 2.06826 2.09348 2.09502 2.80440 2.07124 1.90807 1.89242 1.86790 1.73155 1.89148 1.96019 1.99538 1.93556 1.94048 1.98148 1.80740 1.87091 2.08802 1.82605 1.87955 1.90677 1.92429 1.90892 1.93449 1.87676 1.91187 1.83597 1.76709 1.82520 2.01169 1.96642 2.02271 1.92920 1.90286 1.80406 1.81503 1.98767 2.02584 1.81887 1.93470 1.97246 1.92732 1.93744 1.87383 1.98060 1.90866 1.94223 1.88496 1.88725 1.85512 1.84171 2.05961 1.81693 1.96979 1.90119 1.86488 1.88122 1.96672 1.89755 1.98353 1.85646 1.87374 1.86315 1.96201 1.92821 1.89476 1.96034 1.85683 1.96849 1.91797 1.90566 1.90534 1.87801 1.88628 1.93134 1.92897 1.96614 1.87679 1.85520 1.90187 1.88122 1.92585 1.83181 1.95228 1.93522 1.93305 1.99500 2.14977 2.13839 2.14215 2.06331 2.07767 1.90293 1.95450 1.95740 1.88074 1.89266 1.87313 1.92504 1.89265 1.96238 1.91465 1.88063 1.88794 2.16317 2.01471 2.10325 2.13267 2.10782 2.04268 1.94226 1.92553 1.93562 1.90721 1.89660 1.85424 2.12578 2.12618 2.03118 2.12658 2.12230 2.03423 -1.12990 0.85494 3.01985 2.87838 0.67571 -1.39924 0.07494 2.19503 -2.03858 3.13978 0.84848 -1.13581 -1.05639 2.93550 0.95120 1.09418 -1.19712 3.10176 1.37111 -0.66883 -2.89031 -0.63727 -2.67720 1.38450 -2.84792 1.39533 -0.82615 0.94683 -1.15883 3.08014 2.85949 0.75384 -1.29038 -1.21559 2.96194 0.91773 -3.07301 -0.99599 1.13614 1.29045 -2.91571 -0.78359 -0.95019 1.12683 -3.02423 0.99305 3.12302 -1.05686 3.13648 -1.01673 1.08657 -1.04101 1.08896 -3.09092 -0.70018 1.37326 -2.80543 -2.92660 -0.85315 1.25134 1.27788 -2.93186 -0.82736 1.09529 -0.83480 3.07327 -1.02853 -2.95862 0.94946 -3.11783 1.23527 -1.13984 -2.99558 1.15736 -0.90871 -0.88207 -3.01232 1.20480 1.18608 -0.94417 -3.01024 2.89181 -1.19864 0.85923 -1.42072 0.77202 2.82989 0.92931 3.12206 -1.10326 0.99859 3.07432 -1.13760 -0.98597 1.08975 -3.12216 2.92721 -1.28025 0.79102 -1.79456 2.26882 0.20631 0.26365 -1.95616 2.26452 2.46118 0.24137 -1.82114 -3.04895 0.10418 1.14038 -1.98967 -0.96688 2.18625 0.25706 2.53018 -1.68479 -1.82141 0.45171 2.51993 2.38560 -1.62446 0.44375 1.31738 -0.82916 -2.87702 -2.84683 1.28982 -0.75804 -0.84616 -2.99270 1.24263 3.12007 -1.08346 1.02372 0.96309 3.04275 -1.13326 -1.12618 0.95347 3.06066 1.00610 -2.12796 -1.11286 2.03627 3.12200 -0.01206 1.16075 -3.02548 -0.93876 -3.06533 -0.96837 1.11835 -0.95197 1.14499 -3.05148 2.09693 -1.11324 0.01877 3.09179 -2.05201 1.02100 3.01249 0.89243 -1.27478 -1.13335 3.02978 0.86257 0.90971 -1.21035 2.90562 -3.08131 0.05281 -0.98720 2.14691 1.18122 -1.96785 0.01498 -3.13338 -3.11847 0.01635 -0.04443 -2.17517 2.09177 3.08614 0.95541 -1.06084 -0.02804 3.10232 -3.09774 0.03261 3.13284 -0.02137 -0.00222 3.12675 -3.12642 0.02776 0.02583 -3.10318</array>
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                     <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">0.000319 0.000034 0.008829 0.001740</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">-1.190043e-06</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="60">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 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">11 20 12 50 16 52 22 27 57 29 9 12 14 19 10 13 30 11 18 31 16 17 15 22 15 32 33 16 34 35 23 36 37 21 24 25 20 38 39 40 41 42 21 43 26 27 44 45 46 47 48 49 28 51 29 53 54 55 29 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4972 1.4652 1.4834 0.9894 1.4773 0.99 1.2654 1.4468 0.9995 1.2746 1.5628 1.5979 1.5451 1.5518 1.5449 1.5415 1.1144 1.5556 1.5524 1.1069 1.5588 1.5867 1.5989 1.5285 1.5688 1.1063 1.104 1.55 1.1048 1.1107 1.5424 1.1091 1.1093 1.5332 1.5738 1.5185 1.5367 1.1041 1.1055 1.1036 1.1014 1.1009 1.5134 1.1083 1.363 1.5278 1.106 1.1043 1.1024 1.0988 1.1037 1.1035 1.3608 1.0979 1.4803 1.0945 1.1078 1.1086 1.484 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">12 16 27 9 9 9 12 12 14 8 8 8 10 10 13 9 9 9 11 11 18 1 1 1 10 10 16 3 3 3 8 8 15 9 9 9 15 15 32 8 8 8 16 16 34 12 12 12 13 13 23 4 4 4 11 11 14 11 11 11 21 21 24 10 10 10 20 20 38 8 8 8 40 40 41 2 2 2 18 18 21 17 17 20 5 5 12 15 15 15 44 44 45 17 17 17 47 47 48 17 17 28 21 21 29 6 6 6 22 22 54 25 25 29 7 7 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">3 4 6 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">50 52 57 12 14 19 14 19 19 10 13 30 13 30 30 11 18 31 18 31 31 10 16 17 16 17 17 8 15 22 15 22 22 15 32 33 32 33 33 16 34 35 34 35 35 13 23 36 23 36 36 11 14 37 14 37 37 21 24 25 24 25 25 20 38 39 38 39 39 40 41 42 41 42 42 18 21 43 21 43 43 20 26 26 12 27 27 44 45 46 45 46 46 47 48 49 48 49 49 28 51 51 29 53 53 22 54 55 54 55 55 29 56 56 26 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">109.3243 108.4275 107.023 99.2104 108.3736 112.3107 114.3267 110.8995 111.1812 113.5306 103.5564 107.1954 119.6345 104.6251 107.69 109.2499 110.2536 109.373 110.8381 107.5305 109.5424 105.1931 101.2468 104.5763 115.2611 112.6674 115.8929 110.5352 109.0261 103.3653 103.9938 113.8853 116.0722 104.2136 110.8502 113.0138 110.4275 111.007 107.3628 113.4798 109.3579 111.2818 108.0001 108.1312 106.2908 105.522 118.007 104.1026 112.8608 108.9303 106.8498 107.7861 112.6847 108.7218 113.6479 106.3674 107.3574 106.7506 112.4147 110.4783 108.5617 112.3195 106.3887 112.7864 109.8914 109.1863 109.1679 107.602 108.0758 110.6575 110.522 112.6516 107.5322 106.295 108.9694 107.7862 110.3433 104.9548 111.8573 110.8797 110.7556 114.3052 123.1726 122.5207 122.736 118.219 119.0417 109.0299 111.9844 112.1507 107.7583 108.4412 107.3227 110.2964 108.4408 112.4364 109.7016 107.7524 108.1708 123.9406 115.4347 120.5075 122.1928 120.769 117.0372 111.2832 110.325 110.9027 109.275 108.6671 106.24 121.7983 121.8209 116.3779 121.8439 121.5991 116.553</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="198">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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">50 50 50 52 52 52 57 57 57 12 12 12 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 12 12 12 14 14 14 8 8 8 13 13 13 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 18 18 18 31 31 31 9 9 9 11 11 11 31 31 31 1 1 1 10 10 10 17 17 17 1 1 1 10 10 10 16 16 16 3 3 3 8 8 8 22 22 22 3 3 8 8 15 15 9 9 9 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 12 12 12 13 13 13 36 36 36 11 11 24 24 25 25 11 11 11 21 21 21 25 25 25 11 11 21 21 24 24 10 10 10 38 38 38 39 39 39 2 2 18 18 43 43 17 17 20 20 5 5 5 12 12 12 17 17 51 51 21 21 53 53 25 25 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">12 12 12 16 16 16 27 27 27 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">8 15 22 11 14 37 22 54 55 10 13 30 10 13 30 10 13 30 3 15 22 3 15 22 3 15 22 16 34 35 16 34 35 16 34 35 40 41 42 40 41 42 40 41 42 11 18 31 11 18 31 11 18 31 15 32 33 15 32 33 15 32 33 1 16 17 1 16 17 1 16 17 20 38 39 20 38 39 20 38 39 4 14 37 4 14 37 4 14 37 21 24 25 21 24 25 21 24 25 13 23 36 13 23 36 13 23 36 5 27 5 27 5 27 12 23 36 12 23 36 12 23 36 4 11 37 4 11 37 4 11 37 44 45 46 44 45 46 44 45 46 20 26 20 26 20 26 47 48 49 47 48 49 47 48 49 28 51 28 51 28 51 2 21 43 2 21 43 2 21 43 17 26 17 26 17 26 29 53 29 53 6 54 55 6 54 55 29 56 29 56 7 28 7 28 7 26 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">-64.7386 48.9846 173.0248 164.9192 38.7153 -80.1708 4.294 125.7657 -116.8018 179.8964 48.6146 -65.0773 -60.5266 168.1917 54.4997 62.6916 -68.5901 177.7179 78.5587 -38.321 -165.6024 -36.5128 -153.3925 79.3261 -163.1737 79.9466 -47.3348 54.2491 -66.396 176.4793 163.8367 43.1916 -73.9331 -69.6483 169.7066 52.5819 -176.0707 -57.0659 65.0959 73.9372 -167.058 -44.8961 -54.4421 64.5627 -173.2755 56.8976 178.9359 -60.5537 179.7073 -58.2544 62.2561 -59.6455 62.3927 -177.0968 -40.1173 78.6821 -160.7391 -167.6816 -48.8822 71.6967 73.2174 -167.9832 -47.4044 62.7554 -47.8305 176.0857 -58.9303 -169.5163 54.3999 -178.6384 70.7756 -65.3082 -171.6339 66.3118 -52.0652 -50.5388 -172.5931 69.0299 67.9573 -54.097 -172.4739 165.6883 -68.6768 49.2304 -81.4013 44.2336 162.1408 53.2457 178.8806 -63.2122 57.2151 176.1453 -65.1799 -56.4919 62.4383 -178.8868 167.717 -73.3528 45.322 -102.8208 129.9936 11.8206 15.1058 -112.0798 129.7472 141.0151 13.8295 -104.3435 -174.6921 5.9691 65.3389 -113.9999 -55.3984 125.2628 14.7283 144.9687 -96.5314 -104.359 25.8813 144.3813 136.6849 -93.0747 25.4252 75.4805 -47.5072 -164.8409 -163.1112 73.9011 -43.4326 -48.4813 -171.469 71.1973 178.7669 -62.0778 58.6549 55.1813 174.3365 -64.9308 -64.5252 54.6301 175.3628 57.6455 -121.9229 -63.762 116.6696 178.8773 -0.6911 66.5059 -173.3474 -53.7873 -175.6303 -55.4835 64.0766 -54.5437 65.603 -174.8368 120.1454 -63.7839 1.0755 177.1462 -117.5717 58.499 172.6029 51.1327 -73.0396 -64.9361 173.5937 49.4214 52.1224 -69.3478 166.48 -176.5459 3.0256 -56.5627 123.0089 67.679 -112.7495 0.8583 -179.5296 -178.6752 0.9369 -2.5459 -124.6278 119.8498 176.8229 54.741 -60.7814 -1.6065 177.7497 -177.4876 1.8686 179.4984 -1.2244 -0.1274 179.1498 -179.1306 1.5904 1.48</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="198">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.2569"
                                 y3="-0.4581"
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                                 x3="-5.9689"
                                 y3="-2.2573"
                                 z3="-0.2822">
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                                 x3="6.1200"
                                 y3="-0.7432"
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.3125"
                                 y3="2.0851"
                                 z3="0.0250">
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                           </atom>
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                                 id="a19"
                                 x3="-2.2292"
                                 y3="-0.1206"
                                 z3="1.7229">
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                                 id="a20"
                                 x3="2.7233"
                                 y3="1.9883"
                                 z3="0.5882">
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                           <atom elementType="C"
                                 id="a21"
                                 x3="3.3429"
                                 y3="0.6593"
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.4533"
                                 y3="-0.3911"
                                 z3="-0.1581">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.2863"
                                 y3="2.5396"
                                 z3="0.1626">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.6166"
                                 y3="-0.6224"
                                 z3="2.2381">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.2231"
                                 y3="-1.8610"
                                 z3="0.2082">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.4818"
                                 y3="0.5969"
                                 z3="-0.4740">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.7483"
                                 y3="-1.7433"
                                 z3="-0.7716">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.3555"
                                 y3="-1.9267"
                                 z3="-0.4986">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.0718"
                                 y3="-0.6958"
                                 z3="-0.8778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.7475"
                                 y3="0.8919"
                                 z3="-1.3113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2944"
                                 y3="0.9778"
                                 z3="1.5409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.8277"
                                 y3="2.5561"
                                 z3="0.9910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.3734"
                                 y3="3.0898"
                                 z3="-0.6300">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.1929"
                                 y3="-1.5545"
                                 z3="-1.2899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.9022"
                                 y3="-2.3096"
                                 z3="0.1348">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.2347"
                                 y3="2.1982"
                                 z3="-1.6471">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5659"
                                 y3="-2.5602"
                                 z3="-0.1142">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.8723"
                                 y3="3.0341"
                                 z3="0.3542">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.3628"
                                 y3="2.1456"
                                 z3="-1.0705">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.8184"
                                 y3="-1.0018"
                                 z3="2.0021">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.3361"
                                 y3="-0.1222"
                                 z3="2.3499">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.8061"
                                 y3="0.7567"
                                 z3="2.0261">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.7101"
                                 y3="2.1186"
                                 z3="1.6750">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.1408"
                                 y3="3.6254"
                                 z3="0.1070">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.2681"
                                 y3="2.3418"
                                 z3="-0.2786">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.2945"
                                 y3="2.2857"
                                 z3="1.2261">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.2889"
                                 y3="-1.5880"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.6424"
                                 y3="-0.4745"
                                 z3="2.6012">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.9969"
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.4544"
                                 y3="0.4008"
                                 z3="-2.4405">
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.7535"
                                 y3="-2.8037"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.4955"
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.0090"
                                 y3="1.4895"
                                 z3="-0.7932">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.9646"
                                 y3="-2.4546"
                                 z3="-0.5129">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.8436"
                                 y3="-1.6742"
                                 z3="-1.8579">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.7786"
                                 y3="-2.8781"
                                 z3="-0.7992">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.6792"
                                 y3="-1.6677"
                                 z3="-0.5881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 F 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.22920639999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,28,25,13,26,18,14,27,15,29,9,10,21,20,16,22,17,8,11,12,2,1,6,7,4,5,3/CRV:4.3,5.3,7.3,12.3,15.3,18.3,26.1,28.1/rA:57FFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s9;s8;s12s13;s4s11s14;s11;s10;s8;s2s18;s17s20;s5s12;s15;s17;s17;s21;s6s22;s25;s7s26s28;s9;s10;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;s20;s23;s23;s23;s24;s24;s24;s3;s25;s4;s26;s27;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3709505 0.0980476 0.0883015</array>
                  </module>
               </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                                 z3="-1.317223">
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                           </atom>
                           <atom elementType="F"
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                                 y3="3.065803"
                                 z3="-0.152581">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                           <atom elementType="O"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.536106"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.333826"
                                 y3="2.118606"
                                 z3="0.020182">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.216778"
                                 y3="-0.167847"
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                                 y3="2.003937"
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                                 y3="0.649551"
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                           </atom>
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                                 id="a22"
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                                 z3="-0.238286">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-4.392258"
                                 y3="2.447461"
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="2.630999"
                                 y3="-0.452049"
                                 z3="2.319333">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.215173"
                                 y3="-1.871871"
                                 z3="0.376559">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.517519"
                                 y3="0.504077"
                                 z3="-0.563487">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.068054"
                                 y3="-1.514167"
                                 z3="-1.221976">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.352562"
                                 y3="-2.003647"
                                 z3="-0.358747">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.076286"
                                 y3="-0.825419"
                                 z3="-0.897568">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.721285"
                                 y3="0.883397"
                                 z3="-1.270592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.320926"
                                 y3="0.988829"
                                 z3="1.595795">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.887959"
                                 y3="2.534962"
                                 z3="1.058609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.43761"
                                 y3="3.1252"
                                 z3="-0.560182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.161692"
                                 y3="-1.56183"
                                 z3="-1.293477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.821715"
                                 y3="-2.381709"
                                 z3="0.133023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.321919"
                                 y3="2.138986"
                                 z3="-1.603955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.697742"
                                 y3="-2.505542"
                                 z3="-0.198025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.909026"
                                 y3="3.073417"
                                 z3="0.376414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.346471"
                                 y3="2.139946"
                                 z3="-1.085083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.828073"
                                 y3="-1.045983"
                                 z3="2.010453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.293117"
                                 y3="-0.209526"
                                 z3="2.338612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.798149"
                                 y3="0.717529"
                                 z3="2.040299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.866302"
                                 y3="2.219327"
                                 z3="1.583918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.274383"
                                 y3="3.54711"
                                 z3="0.219147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.370337"
                                 y3="2.209451"
                                 z3="-0.224855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.426355"
                                 y3="2.109869"
                                 z3="1.278037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.140649"
                                 y3="-1.331535"
                                 z3="2.759166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.685336"
                                 y3="-0.41299"
                                 z3="2.643328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.119088"
                                 y3="0.446405"
                                 z3="2.704603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.231551"
                                 y3="0.343322"
                                 z3="-2.449169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.719442"
                                 y3="-2.755436"
                                 z3="0.799513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.513739"
                                 y3="-2.649558"
                                 z3="1.985268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.053187"
                                 y3="1.379004"
                                 z3="-0.944861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.308774"
                                 y3="-2.260906"
                                 z3="-1.527173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.350463"
                                 y3="-0.965039"
                                 z3="-2.142726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.789551"
                                 y3="-2.984964"
                                 z3="-0.576426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.366077"
                                 y3="-1.765549"
                                 z3="0.258155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 F 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.22920639999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,28,25,13,26,18,14,27,15,29,9,10,21,20,16,22,17,8,11,12,2,1,6,7,4,5,3/CRV:4.3,5.3,7.3,12.3,15.3,18.3,26.1,28.1/rA:57FFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s9;s8;s12s13;s4s11s14;s11;s10;s8;s2s18;s17s20;s5s12;s15;s17;s17;s21;s6s22;s25;s7s26s28;s9;s10;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;s20;s23;s23;s23;s24;s24;s24;s3;s25;s4;s26;s27;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3598332 0.0953008 0.0868790</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= 320 320 321 323 324 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 22638 LenP2D= 70090.</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= 346 RedAO= T EigKep= 5.78D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 323 324 325 326 326 MxSgAt= 57 MxSgA2= 57.</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">-1428.52328436889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.72156039496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198276026067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.88751121012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165950815164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.33774496356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.549766246564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.66294417948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.325199215922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.00933055964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.346386380160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.97348362102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035846938624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.08990086778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116417246762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10373917626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013838308478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10506190639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001322730138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10507441564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012509243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553657793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000462162288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553777165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001193723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553797485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553880215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000827299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553889106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553890147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553890241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553890257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.10553890270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</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">-1429.10553890</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.424287861883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.666840427187e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.652518330040e+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">Keep J ints in memory in canonical form, NReq=1823163940.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      382656 IEndB=      382656 NGot=  4160749568 MDV=  2358476417</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2358476417 LenY=  2358356260</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  60031 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-1.45704651e+00 3.62312615e-02 5.51839462e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">9 9 8 8 8 8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005768411 -0.003193730 -0.057073147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038344376 0.047888255 -0.023569501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003466735 -0.018339053 -0.028616709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017493148 0.008574799 0.035581039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029435049 0.002504887 0.026015804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015520748 -0.025507812 0.016940215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059653763 -0.002264960 -0.035835757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010754564 -0.008212165 0.012096970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004107882 0.003383811 0.008881548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001917935 0.001082396 -0.002847361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011157032 0.006392815 0.056207835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005205707 0.007184383 -0.002094524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006411023 0.004131131 -0.003823911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584458 0.008919888 -0.008584749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370748 0.010178855 0.018240494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009902828 -0.001561573 -0.019269919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010279508 -0.002859980 -0.002469642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007240853 -0.000370532 -0.000674345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329945 0.005303266 -0.001262533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027486528 -0.039527103 0.015096717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015956124 0.000425970 0.005323074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018328289 -0.004774575 -0.009536609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003381623 0.013624520 -0.002220530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000830661 -0.003067030 0.011529414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020278574 -0.000215291 0.008058268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008305016 -0.008707395 -0.005046011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005333985 0.002022329 -0.007930346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008793428 0.006725205 -0.004068698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039609948 0.003242270 0.022053227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001710889 -0.004862379 -0.007232558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683775 -0.003562928 0.007627643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949317 0.001276877 0.006127238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719570 0.005941514 -0.001721602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002996240 0.001091419 -0.006113659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798774 -0.009488330 0.002615563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002468074 -0.003398001 -0.007770304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007943983 -0.003281350 -0.011998930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003308565 0.003784847 0.003815040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003074618 -0.002514962 -0.005443900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003387898 -0.004441475 0.001101560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006610765 -0.003312830 0.000276603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006737627 0.005226234 -0.000907696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002703180 -0.001473161 0.011334792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003662085 0.008277986 -0.002539223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005818818 -0.001950523 0.002424948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596455 -0.003433476 0.002508518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004946292 -0.002805779 -0.001249463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005540741 0.002409327 -0.003096958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004687046 0.004120202 0.002291289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010852357 0.007098924 -0.009925862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007677334 -0.003600145 0.005306257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008830626 -0.010759804 0.004871629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003500818 0.005601782 -0.000964923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007139594 -0.004997089 -0.000571231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013448140 0.004161684 -0.010632468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005621947 -0.005516632 -0.002949925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014881614 0.007424480 0.001717312</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059653763</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013783123</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">-1429.15484647615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487337482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026898671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487258955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000785270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487377890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001189349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487382970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487386155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487386522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487386582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487386575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15487386586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</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">-1429.15487387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.422298562846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.587733755225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.613959780370e+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">Keep J ints in memory in canonical form, NReq=1823163940.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      382656 IEndB=      382656 NGot=  4160749568 MDV=  2358476417</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2358476417 LenY=  2358356260</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  60031 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="346">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="346">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="346">-24.265415 -24.258365 -18.794554 -18.790250 -18.788604 -18.757199 -18.744233 -10.018189 -10.011201 -10.000262 -9.994207 -9.988211 -9.982374 -9.962805 -9.956210 -9.947958 -9.945496 -9.944583 -9.937259 -9.934249 -9.933907 -9.927027 -9.925696 -9.919647 -9.919275 -9.914711 -9.911262 -9.900639 -9.899797 -1.084086 -1.078524 -0.989702 -0.963854 -0.961323 -0.934328 -0.925811 -0.821549 -0.804430 -0.759927 -0.747337 -0.725599 -0.712891 -0.696204 -0.692111 -0.677425 -0.654932 -0.636404 -0.632033 -0.612803 -0.595679 -0.580302 -0.566637 -0.553665 -0.539266 -0.521285 -0.518526 -0.498803 -0.490575 -0.480482 -0.474861 -0.465049 -0.459900 -0.452406 -0.445902 -0.444636 -0.433673 -0.430919 -0.427072 -0.422442 -0.416632 -0.412185 -0.403788 -0.400846 -0.391438 -0.390026 -0.386461 -0.376188 -0.372402 -0.370665 -0.366988 -0.365863 -0.360797 -0.358094 -0.353909 -0.350708 -0.348750 -0.345734 -0.336471 -0.332646 -0.331772 -0.323707 -0.321625 -0.320044 -0.317451 -0.310920 -0.305250 -0.299771 -0.297281 -0.295890 -0.289287 -0.286456 -0.281548 -0.254453 -0.251620 -0.246782 -0.240493 -0.233214 -0.219790 -0.194638 -0.104900 -0.094645 -0.050009 -0.018492 0.004372 0.014089 0.022110 0.041045 0.048382 0.054450 0.063705 0.068389 0.071544 0.075090 0.078471 0.082572 0.086597 0.096591 0.103051 0.104864 0.108410 0.110553 0.114831 0.117787 0.124380 0.127417 0.129700 0.133579 0.135858 0.140112 0.142634 0.145993 0.147743 0.151667 0.154368 0.160608 0.162382 0.164671 0.169523 0.172189 0.178512 0.180514 0.182361 0.187137 0.188890 0.192492 0.197710 0.198995 0.206634 0.211163 0.214507 0.224377 0.227909 0.230032 0.233020 0.237522 0.243910 0.256460 0.261956 0.267003 0.268689 0.274354 0.281103 0.283886 0.289194 0.295060 0.298865 0.310198 0.313342 0.317214 0.318218 0.326204 0.327754 0.336309 0.341125 0.344618 0.347594 0.355853 0.363758 0.366560 0.370171 0.374042 0.379490 0.381514 0.388456 0.394258 0.395766 0.400897 0.405812 0.417102 0.424934 0.430229 0.437407 0.446489 0.447807 0.458106 0.466247 0.467181 0.473069 0.474933 0.477874 0.490847 0.497261 0.504867 0.508649 0.513444 0.524787 0.527553 0.529785 0.538089 0.553314 0.560776 0.569361 0.582759 0.595968 0.598427 0.606758 0.611222 0.620325 0.638137 0.640854 0.644987 0.658688 0.665556 0.686851 0.687348 0.696387 0.713194 0.731788 0.741600 0.744918 0.766504 0.772506 0.781914 0.800391 0.804220 0.814100 0.816253 0.835834 0.852118 0.858069 0.868733 0.876187 0.891266 0.900125 0.904996 0.913925 0.914527 0.919525 0.938713 0.949775 0.953742 0.960205 0.968469 0.970656 0.978511 0.985229 1.000521 1.004610 1.010899 1.016105 1.027154 1.040751 1.047584 1.058385 1.060348 1.074768 1.078235 1.093712 1.100276 1.106410 1.112376 1.117612 1.129149 1.136088 1.147264 1.153846 1.168210 1.186863 1.191640 1.208698 1.218129 1.224129 1.238242 1.244609 1.248827 1.251573 1.269625 1.295006 1.309960 1.338248 1.356919 1.360678 1.369268 1.395771 1.430917 1.458550 1.479060 1.513759 1.557504 1.611620 1.628359 1.711876 1.727466 1.799692 1.846812 1.976048 2.089863 22.330343 22.421779 22.489369 22.523529 22.539327 22.558803 22.561456 22.579430 22.585080 22.598266 22.617002 22.640507 22.647324 22.653062 22.664890 22.680961 22.688325 22.705754 22.726542 22.743171 22.751065 22.767069 41.491398 41.511597 41.543837 41.565820 41.567691 53.001680 53.060199</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="346">37.167561 37.168386 29.117617 29.116798 29.116593 29.118690 29.117397 15.959364 15.953595 15.958463 15.958620 15.958356 15.956240 15.956733 15.956751 15.958060 15.955813 15.953248 15.958334 15.955617 15.953868 15.955328 15.955173 15.956267 15.953601 15.952665 15.955571 15.956286 15.954921 3.616664 3.650474 2.522785 2.515097 2.511532 2.611725 2.631908 1.510460 1.444210 1.508529 1.551622 1.580219 1.593239 1.628878 1.574207 1.635178 1.482015 1.522207 1.566294 1.542238 1.488918 1.442344 1.587828 1.460760 1.558252 1.524559 1.593696 1.593777 1.743789 1.338460 1.391390 1.480388 1.226204 1.401985 1.581165 1.603139 1.538604 1.516518 1.572269 1.391529 1.407190 1.527776 1.529436 1.377450 1.434435 1.395628 1.489085 1.469697 1.314429 1.592655 1.587954 1.426842 1.262550 1.357273 1.569637 1.446256 1.475333 1.849883 1.704015 1.767436 1.893937 2.235230 1.981596 1.615112 2.256869 1.964601 1.942607 2.063482 1.654722 1.978189 2.168276 2.158015 1.950128 2.071036 1.487353 2.060825 1.668843 2.226682 2.223876 2.371972 1.861613 2.043789 1.439628 2.356803 1.589368 2.366608 1.560261 1.634320 1.774307 1.357375 1.301297 1.373775 1.394429 1.476873 1.585279 1.406763 1.466362 1.212482 1.597546 1.414533 1.498882 1.447063 1.354604 1.506290 1.247333 1.460088 1.351385 1.396058 1.443344 1.903309 1.556460 1.561250 1.452697 1.579523 1.496209 1.438284 1.328868 1.599559 1.456303 1.412973 1.377557 1.489653 1.776568 1.638148 1.309691 1.609416 1.601212 1.523868 1.579897 1.620438 2.002946 1.607483 1.536928 1.813134 1.516709 1.750403 1.784009 1.603532 1.484637 1.697598 1.983199 1.492642 1.620503 1.571059 1.744958 1.754735 1.815946 1.725761 1.539293 1.909822 1.722915 1.880892 2.070548 1.913356 1.902096 2.083935 2.232798 2.007830 1.959922 2.033784 2.335486 2.075068 2.291073 2.036431 2.169043 2.692761 1.691615 2.031992 2.299343 2.049426 2.188167 2.318943 2.069590 2.331065 2.160447 2.196670 2.453094 1.941174 1.953494 2.024552 2.384997 2.021410 1.990255 2.232043 1.895804 2.120897 2.054374 1.899990 2.229314 2.029669 2.342709 2.325373 2.310672 2.161055 2.343735 2.207699 2.279935 2.233251 2.349573 2.322760 2.031657 2.351942 2.076416 2.175510 2.311330 2.377404 2.339063 2.288280 2.595971 2.365534 2.545945 2.421333 2.554254 2.527866 2.552664 2.589226 2.564386 2.629028 2.698887 2.678518 2.976995 2.689627 2.782212 2.836616 2.787539 2.898191 2.848811 2.924999 2.860565 2.987012 3.023055 2.945245 3.007767 2.913628 2.907313 2.768224 2.980713 2.963354 3.001594 3.050075 3.053844 3.121190 2.923140 2.925960 2.977798 2.917650 3.013132 2.922664 2.803538 3.024340 3.059076 2.715420 2.878060 2.995862 2.759843 2.859244 2.964902 3.039708 3.000116 2.859624 3.054783 2.883229 3.078021 3.063375 2.993617 2.927666 2.904648 2.728611 2.941417 3.100003 3.045618 2.974587 3.033576 2.973466 3.135699 3.272386 3.131858 3.194686 3.596799 3.331115 3.560893 4.751624 5.182476 5.166245 4.883880 5.177295 6.296127 6.508611 57.415051 57.419006 57.418054 57.411275 57.393932 57.410195 57.405678 57.398975 57.397949 57.392316 57.398539 57.394885 57.390292 57.390775 57.391361 57.396746 57.395737 57.401787 57.397010 57.400719 57.403843 57.402446 105.850682 105.846584 105.841571 105.842745 105.842709 135.435361 135.428599</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.422298562846D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16110.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 14:34:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="346">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="346">1.13091 0.86133 1.01912 0.91913 1.41413 1.41715 1.11494 0.48615 0.48537 0.32011 1.13091 0.86138 1.01906 0.91590 1.34065 1.23063 1.37850 0.44720 0.39056 0.46148 1.13225 0.85946 0.93620 0.92181 1.23297 1.23402 1.01033 0.43370 0.43588 0.26132 1.13222 0.85955 0.93517 0.91406 1.27262 1.14930 1.06198 0.44385 0.34712 0.30592 1.13249 0.85913 0.97343 0.87604 1.15508 1.22815 1.00559 0.31362 0.35817 0.27488 1.13227 0.85954 0.94465 0.88637 0.96800 1.20333 1.30014 0.19011 0.43287 0.49295 1.13247 0.85920 0.97474 0.84413 1.04857 1.36009 0.98415 0.24289 0.45677 0.30896 1.17435 0.81376 0.71830 0.54828 0.84299 0.87116 0.86800 -0.05227 -0.03411 -0.16082 1.17427 0.81384 0.71554 0.60288 0.86965 0.87093 0.90217 0.01474 0.06082 0.11640 1.17425 0.81386 0.71677 0.63109 0.87476 0.84650 0.92476 0.08844 0.02970 0.17961 1.17452 0.81364 0.74870 0.55839 0.90313 0.92435 0.64484 -0.08701 0.01256 -0.00746 1.17440 0.81361 0.73646 0.58509 0.91752 0.89800 0.73055 0.04545 0.00469 -0.01159 1.17424 0.81408 0.71979 0.64883 0.86435 0.89703 0.92384 0.09765 0.18088 0.29730 1.17424 0.81399 0.71851 0.66786 0.86011 0.88733 0.93847 0.08812 0.13352 0.34450 1.17431 0.81397 0.72178 0.57060 0.87569 0.84033 0.91116 0.03805 0.03289 0.16556 1.17436 0.81387 0.73131 0.67187 0.91010 0.92776 0.73811 0.10088 0.22602 -0.01229 1.17429 0.81370 0.71514 0.68608 0.85514 0.87319 0.88292 0.02875 -0.13549 0.03131 1.17421 0.81407 0.72333 0.64568 0.86321 0.90448 0.93016 0.06630 0.18590 0.21637 1.17417 0.81417 0.71933 0.74344 0.94226 0.92948 0.86575 0.24451 0.25492 0.16392 1.17434 0.81387 0.75172 0.55946 0.85648 0.78135 0.93673 0.08554 0.04509 0.15601 1.17441 0.81372 0.75464 0.38820 0.88995 0.88565 0.79827 -0.04309 -0.17279 0.07626 1.17456 0.81353 0.79288 0.35447 0.84744 0.88525 0.75611 0.15418 0.05945 0.09313 1.17421 0.81423 0.72662 0.69929 0.89970 0.90723 0.91785 0.17219 0.20085 0.22535 1.17420 0.81421 0.72275 0.72568 0.94123 0.95012 0.83528 0.21635 0.27004 0.12745 1.17443 0.81384 0.75779 0.48943 0.89272 0.91205 0.78826 0.09342 0.09560 0.16263 1.17434 0.81388 0.74843 0.61150 0.89508 0.93358 0.81157 0.19766 0.21354 0.21521 1.17426 0.81406 0.74450 0.60284 0.80631 0.89916 0.94692 0.10267 0.14818 0.18671 1.17438 0.81392 0.75576 0.56134 0.89434 0.93052 0.80463 0.13849 0.14697 0.19593 1.17452 0.81387 0.79346 0.33417 0.83227 0.93970 0.74960 0.07857 -0.03140 0.13049 0.52166 0.22891 0.52044 0.21015 0.51941 0.23335 0.52075 0.24472 0.51242 0.22152 0.52106 0.26195 0.52000 0.24466 0.52482 0.23049 0.51783 0.23197 0.51293 0.22891 0.51507 0.25974 0.51497 0.21476 0.51760 0.24254 0.52209 0.26246 0.51670 0.27098 0.51509 0.25787 0.51373 0.25011 0.51029 0.22322 0.51159 0.24328 0.51709 0.26180 0.49475 0.16104 0.52133 0.23009 0.49455 0.14578 0.51125 0.18852 0.51906 0.23363 0.51280 0.22352 0.51555 0.22184 0.49563 0.15277</matrix>
                  </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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                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="346">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="346">1.13099 0.86130 1.02227 0.92718 1.40671 1.41113 1.09061 0.50024 0.49754 0.36899 1.13099 0.86134 1.02238 0.92752 1.32499 1.23591 1.34937 0.46706 0.42888 0.46852 1.13233 0.85941 0.94004 0.93570 1.18211 1.25036 1.01059 0.39076 0.46040 0.29815 1.13232 0.85946 0.94033 0.92883 1.19304 1.21829 1.03271 0.40696 0.42524 0.32553 1.13253 0.85913 0.97082 0.90006 1.15818 1.13735 1.07235 0.36661 0.40068 0.25273 1.13234 0.85950 0.94647 0.89933 1.12721 1.23063 1.08521 0.38439 0.47514 0.30563 1.13256 0.85912 0.97847 0.86702 1.01915 1.35316 0.98095 0.26681 0.46401 0.31798 1.17440 0.81380 0.71761 0.56583 0.82846 0.86640 0.86403 -0.02737 -0.05006 -0.13239 1.17431 0.81384 0.71463 0.61884 0.86381 0.86041 0.89655 0.00605 0.05189 0.08858 1.17428 0.81387 0.71597 0.64479 0.87024 0.84490 0.91969 0.08439 0.02205 0.18241 1.17468 0.81353 0.75118 0.59690 0.89719 0.92071 0.60211 -0.07997 0.00116 0.00137 1.17453 0.81363 0.73287 0.62261 0.88997 0.88724 0.70980 0.04909 0.02371 0.00421 1.17427 0.81411 0.71857 0.66861 0.85328 0.89308 0.91984 0.10084 0.18767 0.27108 1.17425 0.81404 0.71673 0.68336 0.85434 0.88651 0.93524 0.09083 0.13842 0.33873 1.17438 0.81400 0.72227 0.58511 0.86566 0.81328 0.91371 0.03134 0.03093 0.14579 1.17445 0.81387 0.73267 0.67912 0.90993 0.90893 0.72156 0.10261 0.19068 0.00023 1.17431 0.81372 0.71441 0.68489 0.84772 0.87865 0.87303 0.03349 -0.10119 0.04118 1.17425 0.81409 0.72355 0.65201 0.84885 0.89811 0.93220 0.05870 0.17760 0.20677 1.17419 0.81420 0.71837 0.74796 0.93863 0.93013 0.85747 0.22083 0.27557 0.15673 1.17449 0.81384 0.74929 0.61203 0.84105 0.77339 0.89927 0.09306 0.05351 0.15973 1.17443 0.81376 0.75438 0.40246 0.87893 0.87945 0.80230 -0.03863 -0.17235 0.05441 1.17465 0.81360 0.79079 0.41084 0.83100 0.78310 0.83435 0.14227 0.12303 0.02664 1.17423 0.81428 0.72444 0.71489 0.88861 0.91010 0.91414 0.17298 0.20350 0.21944 1.17424 0.81422 0.72267 0.73708 0.94170 0.94608 0.81948 0.22115 0.25162 0.12875 1.17445 0.81387 0.75693 0.51502 0.87989 0.90461 0.79235 0.09153 0.10241 0.15614 1.17438 0.81390 0.74895 0.62197 0.88073 0.92949 0.80824 0.19810 0.19296 0.21072 1.17433 0.81412 0.74283 0.62231 0.81313 0.89099 0.91372 0.11538 0.16679 0.11144 1.17443 0.81396 0.75487 0.57854 0.87875 0.92713 0.79936 0.13392 0.14397 0.18649 1.17458 0.81391 0.79113 0.35521 0.81132 0.92974 0.74663 0.08128 -0.02924 0.13022 0.51633 0.26614 0.51424 0.22072 0.51433 0.25037 0.51566 0.25112 0.50763 0.22155 0.51199 0.26060 0.51395 0.25316 0.51582 0.22969 0.51406 0.24483 0.50812 0.23859 0.51108 0.25819 0.51155 0.23418 0.51325 0.24720 0.51426 0.26529 0.51029 0.27103 0.51083 0.26335 0.50921 0.25253 0.50596 0.20932 0.50873 0.24869 0.51443 0.27604 0.48583 0.16789 0.51496 0.22122 0.48463 0.15649 0.50636 0.19782 0.50539 0.25003 0.50358 0.24615 0.51009 0.23462 0.47127 0.16337</matrix>
                  </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">F F O O O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.216945 -0.216971 -0.459819 -0.462729 -0.250435 -0.445847 -0.239224 0.379289 -0.088906 -0.272591 0.321139 0.092332 -0.601344 -0.632458 -0.096476 -0.234047 0.039790 -0.486137 -0.834078 -0.169669 0.450844 0.069738 -0.736590 -0.756999 -0.187206 -0.579439 -0.365026 -0.391428 0.195216 0.217525 0.265044 0.235305 0.233213 0.270820 0.227415 0.232897 0.254489 0.241113 0.253295 0.230732 0.254274 0.239558 0.220454 0.218680 0.225821 0.238257 0.284721 0.242577 0.209528 0.346284 0.263821 0.358879 0.295823 0.244574 0.250271 0.255290 0.365357</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">-1.42379547e+00 5.47516472e-01 1.48481713e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6189 1.3916 3.7740</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4108</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-242.9296 -167.2907 -173.6489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.7958 16.3704 -6.4743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-48.3065 27.3324 20.9742 -15.7958 16.3704 -6.4743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.2125 -21.2672 -4.8053 18.2708 109.2916 116.0333 -6.6134 17.7169 15.9327 18.4601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15341.8031 -2558.7328 -1283.3601 -413.4860 322.3280 -234.9100 -44.5296 -32.4351 -30.1273 -2729.7009 -2429.7447 -617.9025 -229.4224 -75.6265 48.0313</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1429.1548739</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.278E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.296E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-35.9147355,20.3209423,15.5937931,-11.7437704,12.171003,-4.8134748</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H28F2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4237955 0.5475165 1.4848171</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.30062233"
                        y3="-0.42894947"
                        z3="-1.31722337">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012216 0.000007775 -0.000028509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033689 -0.000028292 0.000008923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019392 -0.000012534 0.000088564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000103277 0.000051850 0.000037318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000156970 -0.000031739 0.000285851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009011 -0.000184370 -0.000201784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000155309 0.000037693 0.000092269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027528 0.000037815 0.000080185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043978 -0.000070552 -0.000034538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000031042 -0.000003022 -0.000030132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000062226 0.000006292 0.000089814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000139301 -0.000063947 -0.000084078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000049232 -0.000009209 0.000064227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000053454 -0.000034983 -0.000025128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000381 -0.000004294 0.000016006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017035 0.000013135 -0.000029215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000050745 0.000046689 -0.000015280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002777 -0.000050514 0.000060369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016560 -0.000014790 -0.000057810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000040514 0.000072721 -0.000041199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018702 -0.000061965 0.000003701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000207907 0.000166464 -0.000510279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004652 -0.000013897 0.000047580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000066506 -0.000012452 -0.000029673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000076130 -0.000030517 -0.000045596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000066687 0.000038352 0.000067836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000032925 -0.000001627 0.000088379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000051350 0.000001474 0.000023522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000254617 -0.000054307 -0.000141935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003306 0.000000628 0.000015848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002130 0.000009169 -0.000008136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000466 0.000004073 0.000004642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000522 -0.000000165 -0.000009511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000020993 0.000008288 0.000003768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001104 -0.000014319 0.000006120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011797 0.000013602 -0.000014951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000020151 -0.000011528 -0.000026097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000016805 0.000004184 0.000004485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000016702 0.000022534 -0.000011213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000025469 0.000004556 -0.000001413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000013200 -0.000015379 0.000022433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000011529 0.000030510 0.000014538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000020338 0.000002568 0.000013448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003751 0.000005568 -0.000005195</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.22920639999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,28,25,13,26,18,14,27,15,29,9,10,21,20,16,22,17,8,11,12,2,1,6,7,4,5,3/CRV:4.3,5.3,7.3,12.3,15.3,18.3,26.1,28.1/rA:57FFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s9;s8;s12s13;s4s11s14;s11;s10;s8;s2s18;s17s20;s5s12;s15;s17;s17;s21;s6s22;s25;s7s26s28;s9;s10;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;s20;s23;s23;s23;s24;s24;s24;s3;s25;s4;s26;s27;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071415</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28F2O5)]</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">
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                  <atom elementType="H"
                        id="a35"
                        x3="-1.82172"
                        y3="-2.38171"
                        z3="0.13302"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.32192"
                        y3="2.13899"
                        z3="-1.60396"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.69774"
                        y3="-2.50554"
                        z3="-0.19803"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.90903"
                        y3="3.07342"
                        z3="0.37641"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.34647"
                        y3="2.13995"
                        z3="-1.08508"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.82807"
                        y3="-1.04598"
                        z3="2.01045"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.29312"
                        y3="-0.20953"
                        z3="2.33861"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.79815"
                        y3="0.71753"
                        z3="2.0403"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8663"
                        y3="2.21933"
                        z3="1.58392"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.27438"
                        y3="3.54711"
                        z3="0.21915"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.37034"
                        y3="2.20945"
                        z3="-0.22486"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.42636"
                        y3="2.10987"
                        z3="1.27804"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.14065"
                        y3="-1.33154"
                        z3="2.75917"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.68534"
                        y3="-0.41299"
                        z3="2.64333"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.11909"
                        y3="0.44641"
                        z3="2.7046"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.23155"
                        y3="0.34332"
                        z3="-2.44917"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.71944"
                        y3="-2.75544"
                        z3="0.79951"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.51374"
                        y3="-2.64956"
                        z3="1.98527"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.05319"
                        y3="1.3790"
                        z3="-0.94486"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.30877"
                        y3="-2.26091"
                        z3="-1.52717"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.35046"
                        y3="-0.96504"
                        z3="-2.14273"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.78955"
                        y3="-2.98496"
                        z3="-0.57643"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.36608"
                        y3="-1.76555"
                        z3="0.25816"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 F 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.22920639999967</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/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,28,25,13,26,18,14,27,15,29,9,10,21,20,16,22,17,8,11,12,2,1,6,7,4,5,3/CRV:4.3,5.3,7.3,12.3,15.3,18.3,26.1,28.1/rA:57FFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s9;s8;s12s13;s4s11s14;s11;s10;s8;s2s18;s17s20;s5s12;s15;s17;s17;s21;s6s22;s25;s7s26s28;s9;s10;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;s20;s23;s23;s23;s24;s24;s24;s3;s25;s4;s26;s27;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4304.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=000071415-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000071415</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">19 19 16 16 16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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">0.000499 0.000085 0.035474 0.011434</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.868611e-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">3122.3206232349</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C22H28F2O5</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="1.378078"
                                 y3="-0.431365"
                                 z3="-1.332796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.705674"
                                 y3="3.027439"
                                 z3="-0.195003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.90469"
                                 y3="-0.117696"
                                 z3="-2.014979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.330302"
                                 y3="-2.015418"
                                 z3="1.802551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.882259"
                                 y3="-0.285513"
                                 z3="0.962824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.154472"
                                 y3="-2.066447"
                                 z3="-0.552631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.196964"
                                 y3="-1.027346"
                                 z3="-1.68509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.779954"
                                 y3="-0.13643"
                                 z3="0.254638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.821612"
                                 y3="1.024696"
                                 z3="-0.164525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.572483"
                                 y3="0.942712"
                                 z3="0.49613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.221227"
                                 y3="-0.429634"
                                 z3="0.156137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.068982"
                                 y3="0.276711"
                                 z3="-0.594481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.681903"
                                 y3="2.289636"
                                 z3="0.025408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.138598"
                                 y3="-1.475598"
                                 z3="-0.172788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.101139"
                                 y3="1.872268"
                                 z3="-0.496919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.301492"
                                 y3="-1.670555"
                                 z3="0.366405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.700855"
                                 y3="-0.561416"
                                 z3="0.713686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.46814"
                                 y3="2.1130"
                                 z3="0.008057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.091081"
                                 y3="-0.123732"
                                 z3="1.774851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.928513"
                                 y3="1.975927"
                                 z3="0.466276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.497626"
                                 y3="0.613479"
                                 z3="0.134417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.346683"
                                 y3="-0.448019"
                                 z3="-0.172084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.248873"
                                 y3="2.526224"
                                 z3="0.299334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.75972"
                                 y3="-0.480726"
                                 z3="2.284331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.294992"
                                 y3="-1.905532"
                                 z3="0.331144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.618886"
                                 y3="0.452566"
                                 z3="-0.623633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.003984"
                                 y3="-1.422338"
                                 z3="-1.148255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.419694"
                                 y3="-2.052806"
                                 z3="-0.420553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.15305"
                                 y3="-0.884452"
                                 z3="-0.967785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.623273"
                                 y3="0.910688"
                                 z3="-1.255177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.461181"
                                 y3="0.995501"
                                 z3="1.596184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.731971"
                                 y3="2.575138"
                                 z3="1.093092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.296062"
                                 y3="3.161565"
                                 z3="-0.531028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.100177"
                                 y3="-1.527705"
                                 z3="-1.275662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.751865"
                                 y3="-2.340296"
                                 z3="0.158818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.209491"
                                 y3="2.205245"
                                 z3="-1.549331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.760498"
                                 y3="-2.500821"
                                 z3="-0.208406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.062673"
                                 y3="3.073352"
                                 z3="0.371846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.465328"
                                 y3="2.136146"
                                 z3="-1.097241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.711412"
                                 y3="-0.993208"
                                 z3="2.052568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.159693"
                                 y3="-0.180164"
                                 z3="2.360085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.654914"
                                 y3="0.769611"
                                 z3="2.084794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.024097"
                                 y3="2.188196"
                                 z3="1.549886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.114857"
                                 y3="3.624023"
                                 z3="0.289441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.236752"
                                 y3="2.303541"
                                 z3="-0.140981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.273003"
                                 y3="2.18728"
                                 z3="1.348103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.262706"
                                 y3="-1.353648"
                                 z3="2.729725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.819036"
                                 y3="-0.457868"
                                 z3="2.593284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.266739"
                                 y3="0.424512"
                                 z3="2.67831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.158045"
                                 y3="0.395162"
                                 z3="-2.412905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.792297"
                                 y3="-2.782422"
                                 z3="0.759732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.421709"
                                 y3="-2.630826"
                                 z3="1.991748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.161974"
                                 y3="1.320153"
                                 z3="-1.01123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.260295"
                                 y3="-2.179685"
                                 z3="-1.465464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.291328"
                                 y3="-0.867427"
                                 z3="-2.063998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.838931"
                                 y3="-3.040091"
                                 z3="-0.64602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.284341"
                                 y3="-1.657145"
                                 z3="0.349876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 F 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.22920639999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,28,25,13,26,18,14,27,15,29,9,10,21,20,16,22,17,8,11,12,2,1,6,7,4,5,3/CRV:4.3,5.3,7.3,12.3,15.3,18.3,26.1,28.1/rA:57FFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s1s10;s3s8;s9;s8;s12s13;s4s11s14;s11;s10;s8;s2s18;s17s20;s5s12;s15;s17;s17;s21;s6s22;s25;s7s26s28;s9;s10;s13;s13;s14;s14;s15;s16;s18;s18;s19;s19;s19;s20;s23;s23;s23;s24;s24;s24;s3;s25;s4;s26;s27;s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3598332 0.0953008 0.0868790</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= 26565 NPrTT= 135114 LenC2= 22638 LenP2D= 70090.</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= 346 RedAO= T EigKep= 5.78D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 322 324 325 326 326 MxSgAt= 57 MxSgA2= 57.</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">-1428.60119459905</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.63530351994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034108920889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1426.04509625313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.590207266810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.95680873910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.911712485969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.93481476541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021993973697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1428.97950033216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044685566755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.13632606688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156825734723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15257045598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016244389092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15284988967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279433693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15353642202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000686532352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15356079975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024377725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15457599816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001015198416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15145505471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003120943454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15456654528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003111490571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485622565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289680367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485759151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001365866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485854897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000957461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485864882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485865355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485865695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485865712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.15485865711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1429.15485866</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.422298670755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.587733991057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.613959838411e+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">Keep J ints in memory in canonical form, NReq=1823164516.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      383232 IEndB=      383232 NGot=  4160749568 MDV=  2358475841</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2358475841 LenY=  2358355684</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  60031 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 4160748648 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="9">Keep J ints in memory in canonical form, NReq=1822798019.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 4.76D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 2.55D+02 3.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 8.28D-01 5.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 7.28D-04 2.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 8.66D-08 2.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 8.93D-12 4.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 3.16D-15 3.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 803 with 174 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 247.76 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">315.787 -4.387 225.082 -29.723 5.980 202.405</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.804 -5.992 379.781 -116.479 22.725 436.948</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">PT8610.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 14:53:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-24.26542 -24.25837 -18.79456 -18.79024 -18.78860 -18.75720 -18.74424 -10.01819 -10.01120 -10.00026 -9.99420 -9.98821 -9.98238 -9.96280 -9.95621 -9.94795 -9.94550 -9.94458 -9.93726 -9.93425 -9.93391 -9.92703 -9.92569 -9.91965 -9.91928 -9.91472 -9.91126 -9.90064 -9.89980 -1.08409 -1.07853 -0.98970 -0.96385 -0.96132 -0.93433 -0.92581 -0.82155 -0.80443 -0.75993 -0.74733 -0.72560 -0.71289 -0.69620 -0.69211 -0.67743 -0.65493 -0.63640 -0.63203 -0.61280 -0.59568 -0.58030 -0.56664 -0.55366 -0.53927 -0.52129 -0.51853 -0.49880 -0.49057 -0.48048 -0.47486 -0.46505 -0.45990 -0.45241 -0.44590 -0.44464 -0.43367 -0.43092 -0.42707 -0.42244 -0.41663 -0.41219 -0.40379 -0.40085 -0.39144 -0.39003 -0.38646 -0.37619 -0.37240 -0.37066 -0.36699 -0.36586 -0.36080 -0.35809 -0.35391 -0.35071 -0.34875 -0.34574 -0.33647 -0.33265 -0.33177 -0.32371 -0.32163 -0.32004 -0.31745 -0.31092 -0.30525 -0.29977 -0.29728 -0.29589 -0.28929 -0.28646 -0.28155 -0.25445 -0.25162 -0.24678 -0.24050 -0.23321 -0.21979 -0.19464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.10490 -0.09464 -0.05001 -0.01850 0.00437 0.01409 0.02211 0.04105 0.04838 0.05445 0.06370 0.06839 0.07155 0.07509 0.07847 0.08257 0.08660 0.09659 0.10305 0.10487 0.10841 0.11055 0.11483 0.11778 0.12438 0.12742 0.12970 0.13358 0.13586 0.14011 0.14263 0.14599 0.14774 0.15167 0.15437 0.16061 0.16239 0.16467 0.16952 0.17219 0.17851 0.18051 0.18236 0.18714 0.18889 0.19249 0.19771 0.19899 0.20663 0.21116 0.21451 0.22438 0.22791 0.23003 0.23302 0.23752 0.24391 0.25646 0.26195 0.26700 0.26868 0.27436 0.28110 0.28388 0.28918 0.29506 0.29887 0.31020 0.31335 0.31722 0.31821 0.32620 0.32775 0.33631 0.34112 0.34462 0.34759 0.35585 0.36376 0.36656 0.37017 0.37404 0.37949 0.38151 0.38846 0.39426 0.39577 0.40090 0.40581 0.41711 0.42494 0.43024 0.43741 0.44649 0.44781 0.45811 0.46624 0.46718 0.47307 0.47494 0.47788 0.49084 0.49727 0.50488 0.50866 0.51345 0.52480 0.52756 0.52979 0.53810 0.55333 0.56078 0.56936 0.58276 0.59597 0.59843 0.60676 0.61122 0.62033 0.63814 0.64085 0.64499 0.65868 0.66555 0.68684 0.68734 0.69638 0.71319 0.73179 0.74161 0.74492 0.76651 0.77250 0.78191 0.80039 0.80422 0.81410 0.81625 0.83584 0.85212 0.85807 0.86873 0.87619 0.89127 0.90013 0.90499 0.91393 0.91453 0.91952 0.93871 0.94978 0.95374 0.96020 0.96847 0.97066 0.97851 0.98523 1.00053 1.00461 1.01090 1.01610 1.02715 1.04075 1.04758 1.05839 1.06035 1.07477 1.07824 1.09371 1.10028 1.10641 1.11238 1.11762 1.12915 1.13609 1.14727 1.15385 1.16821 1.18686 1.19164 1.20870 1.21813 1.22413 1.23824 1.24461 1.24882 1.25157 1.26963 1.29500 1.30996 1.33825 1.35692 1.36068 1.36927 1.39577 1.43093 1.45855 1.47906 1.51375 1.55750 1.61162 1.62836 1.71187 1.72746 1.79969 1.84682 1.97604 2.08985 22.33034 22.42178 22.48937 22.52353 22.53933 22.55880 22.56146 22.57943 22.58508 22.59827 22.61700 22.64051 22.64732 22.65306 22.66489 22.68096 22.68833 22.70575 22.72654 22.74317 22.75107 22.76707 41.49140 41.51160 41.54384 41.56582 41.56770 53.00168 53.06020</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">F F O O O O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.216932 -0.216966 -0.459869 -0.462719 -0.250436 -0.445833 -0.239214 0.379358 -0.089038 -0.272630 0.321008 0.092563 -0.601297 -0.632398 -0.096528 -0.234041 0.039892 -0.486069 -0.834125 -0.169714 0.450667 0.069684 -0.736599 -0.756962 -0.187179 -0.579383 -0.365054 -0.391399 0.195191 0.217563 0.265057 0.235301 0.233208 0.270792 0.227377 0.232894 0.254506 0.241117 0.253284 0.230742 0.254288 0.239566 0.220463 0.218685 0.225816 0.238251 0.284707 0.242573 0.209504 0.346282 0.263832 0.358882 0.295825 0.244590 0.250268 0.255285 0.365363</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F F O O O O O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.216932 -0.216966 -0.113587 -0.103837 -0.250436 -0.080470 -0.239214 0.379358 0.128525 -0.007574 0.321008 0.092563 -0.132788 -0.134228 0.136366 0.020465 0.039892 0.008332 -0.109529 0.050749 0.450667 0.069684 -0.053847 -0.020178 0.076653 -0.283558 0.129805 -0.136114 0.195191</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">-1.39414860e+00 5.65924607e-01 1.50587455e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15786918e+02 -4.38744880e+00 2.25081553e+02 -2.97231073e+01 5.97983382e+00 2.02405157e+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">-4.1100 0.0004 0.0005 0.0007 4.3632 10.3159 27.1759 29.3623 37.0249</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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</module>
