<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151431</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">#popt=(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="O" id="a1" x3="2.9181" y3="0.0031" z3="1.3276"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.8316"
                        y3="-0.8697"
                        z3="-1.2011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.7580"
                        y3="0.4600"
                        z3="1.4669"/>
                  <atom elementType="O" id="a4" x3="5.1774" y3="0.4822" z3="1.2740"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4080"
                        y3="-0.6342"
                        z3="-0.5027"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6515"
                        y3="0.7157"
                        z3="-0.4045"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8160"
                        y3="0.6211"
                        z3="-0.8423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5488"
                        y3="-0.4214"
                        z3="0.0581"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0810"
                        y3="-0.5624"
                        z3="-0.2905"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7063"
                        y3="-1.6221"
                        z3="0.4449"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8358"
                        y3="-0.1741"
                        z3="-0.0827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7884"
                        y3="-1.7741"
                        z3="0.1107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5671"
                        y3="1.6956"
                        z3="-1.1377"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5172"
                        y3="1.9825"
                        z3="-0.7459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9453"
                        y3="1.1803"
                        z3="-0.7672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7211"
                        y3="0.8301"
                        z3="-0.3599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.4207"
                        y3="-1.2199"
                        z3="-1.9458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9805"
                        y3="1.8783"
                        z3="-1.1562"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7613"
                        y3="-1.4051"
                        z3="0.8277"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.3022"
                        y3="-1.2635"
                        z3="-1.6500"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.9230"
                        y3="-1.1568"
                        z3="-0.4233"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.2789"
                        y3="-1.3097"
                        z3="0.8254"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.8904"
                        y3="1.1489"
                        z3="0.2198"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.0652"
                        y3="1.8697"
                        z3="-1.0204"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.7138"
                        y3="0.1291"
                        z3="0.9087"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.8456"
                        y3="-2.5071"
                        z3="0.2362"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.0713"
                        y3="0.5746"
                        z3="1.7891"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.7907"
                        y3="1.3488"
                        z3="3.0412"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6375"
                        y3="1.0329"
                        z3="0.6523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.8602"
                        y3="0.3033"
                        z3="-1.8893"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.5003"
                        y3="-0.0179"
                        z3="1.0829"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7891"
                        y3="-1.2864"
                        z3="1.4859"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1659"
                        y3="-2.6135"
                        z3="0.4002"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.8913"
                        y3="-2.3073"
                        z3="-0.8394"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.2322"
                        y3="-2.4218"
                        z3="0.8749"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.4115"
                        y3="2.7216"
                        z3="-0.7892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.4158"
                        y3="1.6560"
                        z3="-2.2215"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.0214"
                        y3="2.7105"
                        z3="-1.3983"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.4468"
                        y3="2.3728"
                        z3="0.2777"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.8919"
                        y3="-2.2079"
                        z3="-1.9649"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.4181"
                        y3="-1.3510"
                        z3="-2.3604"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.9727"
                        y3="-0.5896"
                        z3="-2.6506"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.0454"
                        y3="1.6265"
                        z3="-2.2220"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4462"
                        y3="2.8654"
                        z3="-1.0459"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.4023"
                        y3="-1.0667"
                        z3="1.8100"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.4807"
                        y3="-2.4616"
                        z3="0.7423"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.0093"
                        y3="-2.3179"
                        z3="-1.6125"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.3564"
                        y3="-1.2367"
                        z3="-1.9498"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.7322"
                        y3="-0.7932"
                        z3="-2.4573"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.6731"
                        y3="-1.8431"
                        z3="1.6974"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.7142"
                        y3="-1.7579"
                        z3="-0.0732"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.3057"
                        y3="2.1493"
                        z3="0.1597"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.0657"
                        y3="1.5316"
                        z3="-0.7947"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.9990"
                        y3="2.8361"
                        z3="-1.5128"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.4565"
                        y3="-2.4403"
                        z3="1.2541"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.2354"
                        y3="-3.1861"
                        z3="-0.3611"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.8571"
                        y3="-2.9203"
                        z3="0.3037"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.4134"
                        y3="0.6761"
                        z3="3.8154"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.0666"
                        y3="2.1402"
                        z3="2.8320"/>
                  <atom elementType="H"
                        id="a60"
                        x3="4.7163"
                        y3="1.8089"
                        z3="3.3985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 32 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</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/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,26,28,20,17,18,14,22,12,19,10,13,23,15,21,27,16,25,7,8,6,9,5,11,2,4,3,1/CRV:1.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:60OO1O1O1CCCCCCCCCCC3C3CCCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s1s5;s8s10;s6;s7;s11s13;s9;s5;s14s16;s9;s9;s2s11;s19;s16;s15;s3s22s23;s21;s1s4;s27;s6;s7;s8;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s24;s24;s26;s26;s26;s28;s28;s28;/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-9101.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=000151431.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000151431</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 24 24 26 26 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">11 27 21 25 27 6 10 11 17 7 13 29 8 14 30 9 12 31 16 19 20 12 32 33 15 21 34 35 15 36 37 18 38 39 24 18 23 40 41 42 43 44 22 45 46 47 48 49 26 25 50 51 25 52 53 54 55 56 57 28 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4238 1.3673 1.23 1.2294 1.2237 1.5505 1.5383 1.5578 1.5575 1.5343 1.5284 1.1035 1.5603 1.5344 1.0951 1.5777 1.5527 1.1024 1.5341 1.5567 1.5455 1.5391 1.0969 1.0937 1.5215 1.5046 1.0943 1.0957 1.5173 1.0947 1.095 1.5233 1.0961 1.0977 1.3392 1.5104 1.3435 1.0948 1.0928 1.0949 1.0971 1.097 1.5206 1.0992 1.0965 1.095 1.0963 1.0944 1.5047 1.5054 1.0956 1.0945 1.4807 1.0848 1.0799 1.0866 1.0918 1.0909 1.0947 1.4986 1.0928 1.0929 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">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 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">11 6 6 6 10 10 11 5 5 5 7 7 13 6 6 6 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 5 5 5 12 12 32 1 1 1 5 5 15 8 8 8 10 10 34 6 6 6 15 15 36 7 7 7 18 18 38 11 11 13 9 9 18 5 5 5 40 40 41 14 14 14 16 16 43 9 9 9 22 22 45 9 9 9 47 47 48 2 2 11 19 19 19 25 25 50 16 16 25 15 15 53 3 3 22 21 21 21 55 55 56 1 1 4 27 27 27 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">27 10 11 17 11 17 17 7 13 29 13 29 29 8 14 30 14 30 30 9 12 31 12 31 31 16 19 20 19 20 20 12 32 33 32 33 33 5 15 21 15 21 21 10 34 35 34 35 35 15 36 37 36 37 37 18 38 39 38 39 39 13 24 24 18 23 23 40 41 42 41 42 42 16 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 11 26 26 25 50 51 50 51 51 25 52 52 53 54 54 22 23 23 55 56 57 56 57 57 4 28 28 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">115.7924 107.3099 99.9607 112.9579 116.2119 109.4502 110.696 113.2594 103.6212 108.488 118.3986 106.192 106.423 109.01 111.3738 109.227 109.9945 109.8089 107.4044 112.8502 111.8165 105.7371 113.9066 106.3099 105.4164 109.5169 108.3054 111.9563 109.9691 108.1941 108.889 111.8796 110.71 111.4254 108.0348 108.0417 106.5283 110.904 109.3101 105.2931 101.981 114.1019 115.3133 113.3857 110.4275 109.8936 109.1443 107.4752 106.2263 102.0787 111.2858 111.6437 111.6957 110.7872 109.2291 111.1845 110.1932 110.1656 108.6406 109.6992 106.8488 110.2918 127.1194 122.586 116.691 123.9871 119.3123 111.042 112.9017 112.5865 106.2594 106.9363 106.7015 112.1163 109.524 108.6125 108.8987 111.3028 106.2063 113.6471 109.4222 110.7213 107.9379 108.4058 106.4187 111.6176 111.5352 112.2947 106.8653 107.442 106.7731 121.6328 121.6411 116.726 110.3775 109.1081 111.8695 108.502 108.7796 108.1196 121.4196 121.8775 116.6156 125.0325 119.5077 115.4409 121.8532 119.8793 118.1548 111.8422 110.3238 108.5544 110.4384 107.1518 108.3999 126.0685 109.8779 124.0535 109.7881 109.7684 109.3798 110.6471 108.6457 108.5806</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="200">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 D200</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="200">27 27 27 11 11 10 10 10 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 10 10 10 11 11 11 5 5 5 13 13 13 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 14 14 14 30 30 30 6 6 6 8 8 8 30 30 30 7 7 7 12 12 12 31 31 31 7 7 7 9 9 9 31 31 31 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 5 5 5 32 32 32 33 33 33 1 1 5 5 21 21 1 1 5 5 15 15 6 6 36 36 37 37 7 7 7 38 38 38 39 39 39 11 11 13 13 9 9 9 23 23 23 9 9 18 18 9 9 9 45 45 45 46 46 46 2 2 2 11 11 11 19 19 50 50 51 51 16 16 52 52 1 1 1 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="200">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="200">11 11 11 27 27 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="200">5 15 21 4 28 7 13 29 7 13 29 7 13 29 12 32 33 12 32 33 12 32 33 1 15 21 1 15 21 1 15 21 40 41 42 40 41 42 40 41 42 8 14 30 8 14 30 8 14 30 15 36 37 15 36 37 15 36 37 9 12 31 9 12 31 9 12 31 18 38 39 18 38 39 18 38 39 16 19 20 16 19 20 16 19 20 10 34 35 10 34 35 10 34 35 18 23 18 23 18 23 22 45 46 22 45 46 22 45 46 47 48 49 47 48 49 47 48 49 8 34 35 8 34 35 8 34 35 13 24 13 24 13 24 2 26 2 26 2 26 11 24 11 24 11 24 16 43 44 16 43 44 16 43 44 53 54 53 54 14 43 44 14 43 44 25 52 25 52 25 50 51 25 50 51 25 50 51 55 56 57 55 56 57 3 23 3 23 3 23 3 22 3 22 58 59 60 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="200">-171.6756 -60.0038 64.4331 -29.9985 149.9772 -61.5676 168.8778 56.0625 176.8006 47.246 -65.5693 59.15 -70.4045 176.7802 56.8113 -63.7526 177.8831 167.6279 47.064 -71.3003 -66.1003 173.3358 54.9715 77.1518 -39.1382 -164.1517 -37.8838 -154.1738 80.8128 -163.528 80.182 -44.8314 -175.496 -56.2749 64.6308 -56.0051 63.216 -175.8783 73.3519 -167.4269 -46.5213 59.2111 -179.2418 -60.7732 -179.2016 -57.6545 60.8141 -59.7508 61.7964 -179.7351 -35.6093 -154.8904 82.7747 -161.974 78.7449 -43.59 78.6951 -40.586 -162.9209 178.448 -51.5832 62.6399 56.0663 -173.9649 -59.7418 -61.9278 68.041 -177.7359 -178.9216 60.5617 -57.0882 -57.9488 -178.4655 63.8846 61.522 -58.9947 -176.6446 -49.3053 -169.2328 70.6994 -178.2023 61.8701 -58.1977 66.1601 -53.7675 -173.8353 50.3015 -72.5413 170.5942 179.7201 56.8772 -59.9872 -64.1194 173.0378 56.1733 47.2338 -133.9053 166.1374 -15.0017 -75.0467 103.8142 164.4914 43.7681 -73.221 44.8474 -75.876 167.135 -73.5411 165.7356 48.7465 68.2834 -172.2528 -52.444 -170.9417 -51.4779 68.331 -51.4429 68.0209 -172.1703 -53.6459 69.9025 -175.3014 68.463 -167.9886 -53.1924 -176.6573 -53.1089 61.6873 -98.9316 80.4624 18.5102 -162.0958 142.7159 -37.8901 -120.4557 59.4359 117.704 -62.4045 0.1127 -179.9958 10.366 -169.0605 129.3576 -50.0688 -108.6255 71.948 55.0702 -65.9306 178.4823 176.4988 55.498 -60.0892 -67.0342 171.965 56.3778 2.1351 -179.5204 -178.5396 -0.1951 -51.0787 70.2822 -172.9659 130.0045 -108.6346 8.1173 -4.3272 179.1858 174.5056 -1.9813 -55.1203 -174.2605 66.1546 66.4337 -52.7065 -172.2915 -178.6789 62.181 -57.404 144.5022 -92.1553 26.4895 -35.3893 87.9531 -153.402 -148.6664 35.2001 -29.1588 154.7076 88.2399 -87.8936 177.6526 -6.1349 -5.684 170.5285 61.3344 -60.5031 -179.5387 -118.6893 119.4731 0.4376</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="200">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136144 LenC2= 23188 LenP2D= 71663.</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= 344 RedAO= T EigKep= 6.47D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 18 out of a maximum of 360</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="174">0.00049 0.00229 0.00245 0.00441 0.00465 0.00497 0.00515 0.00603 0.00638 0.00687 0.00786 0.01063 0.01122 0.01180 0.01187 0.01474 0.01489 0.01672 0.01965 0.02401 0.02488 0.02609 0.02813 0.02887 0.02926 0.03160 0.03263 0.03319 0.03572 0.03908 0.03999 0.04067 0.04290 0.04332 0.04360 0.04663 0.04713 0.04758 0.04780 0.04878 0.05000 0.05044 0.05224 0.05304 0.05331 0.05366 0.05471 0.05480 0.05541 0.05684 0.05703 0.05834 0.05931 0.06000 0.06101 0.06639 0.07024 0.07310 0.07382 0.07464 0.07577 0.07814 0.07938 0.08057 0.08127 0.08165 0.08415 0.08560 0.08641 0.08827 0.08993 0.09423 0.09440 0.10735 0.11145 0.11473 0.11605 0.11765 0.12608 0.13784 0.13973 0.14991 0.15074 0.15821 0.15866 0.15946 0.15970 0.15992 0.15999 0.16000 0.16006 0.16006 0.16026 0.16039 0.16088 0.16225 0.16265 0.16646 0.17530 0.18124 0.18972 0.19550 0.19882 0.21319 0.22158 0.22729 0.23368 0.24202 0.24673 0.24928 0.25075 0.25149 0.25901 0.26082 0.26416 0.26821 0.26891 0.27047 0.27512 0.27782 0.28120 0.28327 0.28779 0.28912 0.29130 0.29257 0.29430 0.29569 0.30270 0.30562 0.31118 0.31523 0.32625 0.33188 0.33345 0.33413 0.33561 0.33760 0.33871 0.33963 0.34022 0.34051 0.34073 0.34091 0.34109 0.34138 0.34178 0.34208 0.34242 0.34245 0.34261 0.34278 0.34296 0.34303 0.34317 0.34325 0.34356 0.34435 0.34475 0.34503 0.34532 0.34744 0.34789 0.35001 0.35197 0.35402 0.36087 0.41913 0.52039 0.54421 0.57696 0.86631 0.88859 0.92646</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.62996338D-08.</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">0.00074922 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000106 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="387">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 R61 R62 R63 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 A118 A119 A120 A121 A122 A123 A124 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 D200</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="387">2.88100 2.64270 2.37589 2.39938 2.36457 2.96088 2.92010 3.00236 2.93770 2.91414 2.92207 2.09975 2.95274 2.91882 2.09935 2.99533 2.94084 2.10775 2.91187 2.95063 2.95314 2.93572 2.09044 2.09304 2.91044 2.92416 2.09091 2.08935 2.90378 2.08661 2.09508 2.92388 2.09105 2.09688 2.55543 2.86805 2.59386 2.08771 2.08228 2.08448 2.10043 2.08866 2.91435 2.09606 2.08934 2.08683 2.08725 2.08636 2.88098 2.88653 2.08687 2.09653 2.78998 2.07518 2.06473 2.07344 2.08102 2.08440 2.08888 2.85911 2.08318 2.08875 2.07830 2.06824 1.89073 1.74262 1.96584 2.04711 1.93140 1.88048 1.98234 1.81110 1.84534 2.07879 1.86212 1.86925 1.89823 1.93993 1.90895 1.92121 1.91164 1.88375 1.98147 1.95277 1.84112 1.96971 1.84178 1.86435 1.89970 1.89380 1.95155 1.91742 1.88588 1.91542 1.92807 1.90793 1.93859 1.91373 1.89777 1.87698 1.82101 1.88951 1.92709 1.79070 1.96921 2.04870 1.98062 1.91733 1.91377 1.90529 1.88596 1.85654 1.80952 1.97263 1.93532 1.94961 1.92788 1.86992 1.94325 1.92604 1.90537 1.90831 1.91062 1.86869 1.90393 2.18406 2.19519 2.04485 2.14026 2.09748 1.93031 1.93981 1.95981 1.87672 1.86527 1.88833 1.96510 1.88695 1.93358 1.89709 1.91892 1.85846 1.99010 1.89209 1.91294 1.89381 1.90416 1.86668 1.93396 1.93158 1.95708 1.88022 1.88367 1.87436 2.10046 2.11195 2.06760 1.94810 1.94686 1.92998 1.89756 1.87898 1.85886 2.16659 2.10001 2.01549 2.12741 2.10795 2.04767 2.13174 2.12578 2.02472 1.97343 1.90029 1.89224 1.92750 1.88951 1.87821 2.15823 1.92455 2.20040 1.93459 1.90942 1.91595 1.87669 1.92625 1.90019 3.10501 -1.28015 0.98458 -0.16881 2.96900 -1.05515 2.94517 0.98075 3.07759 0.79473 -1.16969 1.08710 -1.19576 3.12301 0.98369 -1.12365 3.09111 2.93739 0.83005 -1.23838 -1.17934 2.99650 0.92807 1.27814 -0.69168 -2.91274 -0.75798 -2.72780 1.33433 -2.94989 1.36347 -0.85759 -3.01633 -0.93309 1.18493 -0.89705 1.18620 -2.97897 1.36195 -2.83798 -0.71997 1.00810 3.12591 -1.07901 -3.13361 -1.01580 1.06246 -1.01797 1.09984 -3.10507 -0.58394 -2.69805 1.48512 -2.80803 1.36104 -0.73897 1.36309 -0.75102 -2.85103 3.11772 -0.91123 1.10949 0.98850 -3.04046 -1.01973 -1.08003 1.17420 -3.08826 -3.08604 1.07465 -0.97460 -0.98174 -3.10424 1.12970 1.10385 -1.01865 -3.06790 -0.88027 -2.96635 1.20184 -3.12586 1.07124 -1.04376 1.12757 -0.95850 -3.07350 0.91936 -1.21882 3.02998 -3.10345 1.04156 -0.99283 -1.08718 3.05783 1.02344 0.82763 -2.35112 2.89894 -0.27981 -1.29499 1.80944 2.86453 0.75315 -1.27855 0.78958 -1.32179 2.92969 -1.28156 2.89025 0.85855 1.11668 -3.08184 -0.98934 -3.07626 -0.99159 1.10091 -0.98575 1.09891 -3.09177 -0.95761 1.18721 -3.08380 1.14627 -2.99210 -0.97993 -3.08920 -0.94438 1.06779 -1.56341 1.57418 0.35529 -2.79030 2.52465 -0.62094 -2.65531 0.57100 1.59778 -1.45910 -0.47887 2.74744 0.13527 -3.00229 2.26479 -0.87277 -1.93892 1.20671 0.92115 -1.17485 3.07809 3.05393 0.95793 -1.07231 -1.18720 2.99998 0.96973 0.03345 -3.12792 -3.11281 0.00902 -0.87158 1.21855 -3.03665 2.30621 -1.88684 0.14115 -0.08209 3.11201 3.02126 -0.06783 -0.95108 -3.07775 1.14022 1.15934 -0.96733 -3.03255 -3.09598 1.06054 -1.00468 -2.76075 -0.61147 1.42713 0.29555 2.44482 -1.79976 -2.61918 0.56833 -0.46431 2.72320 1.54290 -1.55278 3.12086 -0.06648 -0.07094 3.02491 0.74224 -1.32435 2.87473 -2.40325 1.81335 -0.27076</array>
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.681641e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 24 24 26 26 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">11 27 21 25 27 6 10 11 17 7 13 29 8 14 30 9 12 31 16 19 20 12 32 33 15 21 34 35 15 36 37 18 38 39 24 18 23 40 41 42 43 44 22 45 46 47 48 49 26 25 50 51 25 52 53 54 55 56 57 28 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.5246 1.3985 1.2573 1.2697 1.2513 1.5668 1.5452 1.5888 1.5546 1.5421 1.5463 1.1111 1.5625 1.5446 1.1109 1.5851 1.5562 1.1154 1.5409 1.5614 1.5627 1.5535 1.1062 1.1076 1.5401 1.5474 1.1065 1.1056 1.5366 1.1042 1.1087 1.5472 1.1065 1.1096 1.3523 1.5177 1.3726 1.1048 1.1019 1.1031 1.1115 1.1053 1.5422 1.1092 1.1056 1.1043 1.1045 1.1041 1.5245 1.5275 1.1043 1.1094 1.4764 1.0981 1.0926 1.0972 1.1012 1.103 1.1054 1.513 1.1024 1.1053 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">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 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">11 6 6 6 10 10 11 5 5 5 7 7 13 6 6 6 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 5 5 5 12 12 32 1 1 1 5 5 15 8 8 8 10 10 34 6 6 6 15 15 36 7 7 7 18 18 38 11 11 13 9 9 18 5 5 5 40 40 41 14 14 14 16 16 43 9 9 9 22 22 45 9 9 9 47 47 48 2 2 11 19 19 19 25 25 50 16 16 25 15 15 53 3 3 22 21 21 21 55 55 56 1 1 4 27 27 27 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">27 10 11 17 11 17 17 7 13 29 13 29 29 8 14 30 14 30 30 9 12 31 12 31 31 16 19 20 19 20 20 12 32 33 32 33 33 5 15 21 15 21 21 10 34 35 34 35 35 15 36 37 36 37 37 18 38 39 38 39 39 13 24 24 18 23 23 40 41 42 41 42 42 16 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 11 26 26 25 50 51 50 51 51 25 52 52 53 54 54 22 23 23 55 56 57 56 57 57 4 28 28 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">118.5013 108.3306 99.8448 112.6344 117.2906 110.6609 107.7435 113.5797 103.7682 105.7304 119.1061 106.6919 107.1003 108.7605 111.1497 109.3748 110.0774 109.5289 107.9309 113.5298 111.8855 105.4887 112.8559 105.5263 106.8195 108.8449 108.5067 111.8154 109.8598 108.0528 109.7458 110.4703 109.3162 111.0729 109.6486 108.734 107.5428 104.3364 108.2607 110.4143 102.5998 112.8272 117.3817 113.4811 109.8548 109.6512 109.165 108.0576 106.3718 103.6777 113.0232 110.8854 111.7046 110.4593 107.1388 111.34 110.3542 109.1698 109.3383 109.4703 107.0683 109.0871 125.1372 125.7752 117.1611 122.6279 120.1768 110.5986 111.1431 112.289 107.528 106.872 108.1934 112.5918 108.114 110.786 108.6952 109.9458 106.4818 114.0245 108.4089 109.6033 108.5072 109.1004 106.9531 110.8078 110.6711 112.1326 107.7288 107.9264 107.3931 120.3474 121.0056 118.4649 111.6179 111.5471 110.58 108.722 107.6576 106.5048 124.1367 120.3218 115.479 121.8914 120.7765 117.3229 122.1399 121.7983 116.0077 113.0692 108.8783 108.4175 110.4376 108.2609 107.6135 123.6576 110.2684 126.0737 110.8438 109.4018 109.7759 107.5265 110.3661 108.8726</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">27 27 27 11 11 10 10 10 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 10 10 10 11 11 11 5 5 5 13 13 13 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 14 14 14 30 30 30 6 6 6 8 8 8 30 30 30 7 7 7 12 12 12 31 31 31 7 7 7 9 9 9 31 31 31 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 5 5 5 32 32 32 33 33 33 1 1 5 5 21 21 1 1 5 5 15 15 6 6 36 36 37 37 7 7 7 38 38 38 39 39 39 11 11 13 13 9 9 9 23 23 23 9 9 18 18 9 9 9 45 45 45 46 46 46 2 2 2 11 11 11 19 19 50 50 51 51 16 16 52 52 1 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">11 11 11 27 27 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">5 15 21 4 28 7 13 29 7 13 29 7 13 29 12 32 33 12 32 33 12 32 33 1 15 21 1 15 21 1 15 21 40 41 42 40 41 42 40 41 42 8 14 30 8 14 30 8 14 30 15 36 37 15 36 37 15 36 37 9 12 31 9 12 31 9 12 31 18 38 39 18 38 39 18 38 39 16 19 20 16 19 20 16 19 20 10 34 35 10 34 35 10 34 35 18 23 18 23 18 23 22 45 46 22 45 46 22 45 46 47 48 49 47 48 49 47 48 49 8 34 35 8 34 35 8 34 35 13 24 13 24 13 24 2 26 2 26 2 26 11 24 11 24 11 24 16 43 44 16 43 44 16 43 44 53 54 53 54 14 43 44 14 43 44 25 52 25 52 25 50 51 25 50 51 25 50 51 55 56 57 55 56 57 3 23 3 23 3 23 3 22 3 22 58 59 60 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">177.9041 -73.347 56.4123 -9.6722 170.1112 -60.4559 168.7461 56.1929 176.333 45.5349 -67.0182 62.2863 -68.5118 178.9351 56.3615 -64.3802 177.1073 168.3001 47.5585 -70.954 -67.5715 171.6869 53.1744 73.2322 -39.6303 -166.8877 -43.4289 -156.2913 76.4512 -169.0163 78.1213 -49.1362 -172.8232 -53.4618 67.8916 -51.3971 67.9642 -170.6823 78.0342 -162.6044 -41.251 57.7597 179.1012 -61.8228 -179.5429 -58.2013 60.8746 -58.3251 63.0164 -177.9077 -33.4575 -154.587 85.091 -160.8884 77.9821 -42.3399 78.0994 -43.0301 -163.3521 178.6324 -52.2099 63.569 56.637 -174.2053 -58.4265 -61.8811 67.2766 -176.9446 -176.8169 61.5728 -55.8406 -56.2494 -177.8597 64.7269 63.2459 -58.3644 -175.7779 -50.4359 -169.9593 68.8601 -179.0988 61.3778 -59.8028 64.6052 -54.9182 -176.0988 52.6752 -69.8331 173.6051 -177.8147 59.677 -56.8849 -62.2908 175.2009 58.639 47.4197 -134.7094 166.0973 -16.0318 -74.1974 103.6735 164.1252 43.1526 -73.2554 45.2395 -75.7332 167.8588 -73.428 165.5993 49.1913 63.9808 -176.5766 -56.6848 -176.2567 -56.8141 63.0777 -56.4796 62.9631 -177.1452 -54.8668 68.0223 -176.689 65.6764 -171.4346 -56.1458 -176.998 -54.1089 61.1798 -89.577 90.1937 20.3568 -159.8725 144.652 -35.5773 -152.1382 32.7158 91.546 -83.6 -27.4371 157.4168 7.7505 -172.0184 129.7628 -50.0061 -111.0918 69.1393 52.7783 -67.3137 176.3616 174.9775 54.8856 -61.4391 -68.0218 171.8862 55.5615 1.9163 -179.2164 -178.3508 0.5165 -49.938 69.818 -173.987 132.1362 -108.1078 8.0872 -4.7033 178.305 173.1054 -3.8863 -54.4929 -176.3419 65.3298 66.4251 -55.4239 -173.7522 -177.3867 60.7643 -57.564 -158.1791 -35.0347 81.7687 16.9336 140.0781 -103.1185 -150.068 32.5629 -26.6028 156.0281 88.4014 -88.9678 178.8119 -3.8092 -4.0645 173.3144 42.527 -75.8798 164.7098 -137.696 103.8971</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="199">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O" id="a1" x3="2.9181" y3="0.0031" z3="1.3276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.8316"
                                 y3="-0.8697"
                                 z3="-1.2011">
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.7580"
                                 y3="0.4600"
                                 z3="1.4669">
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                              </property>
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                           <atom elementType="O" id="a4" x3="5.1774" y3="0.4822" z3="1.2740">
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                                 y3="-0.6342"
                                 z3="-0.5027">
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                                 id="a7"
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                                 y3="0.6211"
                                 z3="-0.8423">
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                           <atom elementType="C"
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                                 x3="-1.5488"
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                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0810"
                                 y3="-0.5624"
                                 z3="-0.2905">
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                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7063"
                                 y3="-1.6221"
                                 z3="0.4449">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8358"
                                 y3="-0.1741"
                                 z3="-0.0827">
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                                 y3="-1.7741"
                                 z3="0.1107">
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                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5671"
                                 y3="1.6956"
                                 z3="-1.1377">
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                                 id="a14"
                                 x3="-1.5172"
                                 y3="1.9825"
                                 z3="-0.7459">
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                           </atom>
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                                 id="a15"
                                 x3="2.9453"
                                 y3="1.1803"
                                 z3="-0.7672">
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                                 id="a16"
                                 x3="-3.7211"
                                 y3="0.8301"
                                 z3="-0.3599">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.4207"
                                 y3="-1.2199"
                                 z3="-1.9458">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.9805"
                                 y3="1.8783"
                                 z3="-1.1562">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.7613"
                                 y3="-1.4051"
                                 z3="0.8277">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.3022"
                                 y3="-1.2635"
                                 z3="-1.6500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.9230"
                                 y3="-1.1568"
                                 z3="-0.4233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.2789"
                                 y3="-1.3097"
                                 z3="0.8254">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.8904"
                                 y3="1.1489"
                                 z3="0.2198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.0652"
                                 y3="1.8697"
                                 z3="-1.0204">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.7138"
                                 y3="0.1291"
                                 z3="0.9087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.8456"
                                 y3="-2.5071"
                                 z3="0.2362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.0713"
                                 y3="0.5746"
                                 z3="1.7891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.7907"
                                 y3="1.3488"
                                 z3="3.0412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6375"
                                 y3="1.0329"
                                 z3="0.6523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.8602"
                                 y3="0.3033"
                                 z3="-1.8893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.5003"
                                 y3="-0.0179"
                                 z3="1.0829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.7891"
                                 y3="-1.2864"
                                 z3="1.4859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.1659"
                                 y3="-2.6135"
                                 z3="0.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.8913"
                                 y3="-2.3073"
                                 z3="-0.8394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.2322"
                                 y3="-2.4218"
                                 z3="0.8749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.4115"
                                 y3="2.7216"
                                 z3="-0.7892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.4158"
                                 y3="1.6560"
                                 z3="-2.2215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.0214"
                                 y3="2.7105"
                                 z3="-1.3983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.4468"
                                 y3="2.3728"
                                 z3="0.2777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.8919"
                                 y3="-2.2079"
                                 z3="-1.9649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.4181"
                                 y3="-1.3510"
                                 z3="-2.3604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.9727"
                                 y3="-0.5896"
                                 z3="-2.6506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.0454"
                                 y3="1.6265"
                                 z3="-2.2220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4462"
                                 y3="2.8654"
                                 z3="-1.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.4023"
                                 y3="-1.0667"
                                 z3="1.8100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.4807"
                                 y3="-2.4616"
                                 z3="0.7423">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.0093"
                                 y3="-2.3179"
                                 z3="-1.6125">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.3564"
                                 y3="-1.2367"
                                 z3="-1.9498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.7322"
                                 y3="-0.7932"
                                 z3="-2.4573">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.6731"
                                 y3="-1.8431"
                                 z3="1.6974">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.7142"
                                 y3="-1.7579"
                                 z3="-0.0732">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.3057"
                                 y3="2.1493"
                                 z3="0.1597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.0657"
                                 y3="1.5316"
                                 z3="-0.7947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.9990"
                                 y3="2.8361"
                                 z3="-1.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.4565"
                                 y3="-2.4403"
                                 z3="1.2541">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.2354"
                                 y3="-3.1861"
                                 z3="-0.3611">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.8571"
                                 y3="-2.9203"
                                 z3="0.3037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.4134"
                                 y3="0.6761"
                                 z3="3.8154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.0666"
                                 y3="2.1402"
                                 z3="2.8320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.7163"
                                 y3="1.8089"
                                 z3="3.3985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 32 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.25439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,26,28,20,17,18,14,22,12,19,10,13,23,15,21,27,16,25,7,8,6,9,5,11,2,4,3,1/CRV:1.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:60OO1O1O1CCCCCCCCCCC3C3CCCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s1s5;s8s10;s6;s7;s11s13;s9;s5;s14s16;s9;s9;s2s11;s19;s16;s15;s3s22s23;s21;s1s4;s27;s6;s7;s8;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s24;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4243091 0.0913388 0.0896211</array>
                  </module>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0920 -0.8546 -0.4257</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9592</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-241.3200 -155.4062 -164.2905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6238 24.9551 -2.5908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-54.3145 31.5994 22.7151 8.6238 24.9551 -2.5908</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">159.9404 15.1673 27.9735 10.2650 -36.0966 -57.9129 29.6889 10.6731 1.9627 11.0317</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16732.0120 -1964.3630 -1594.8065 355.7559 889.0856 -64.6510 -5.3663 84.4776 1.0333 -2299.9250 -2548.1756 -600.9016 -120.7273 -5.8838 56.5983</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.804752"
                                 y3="0.149378"
                                 z3="1.268864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.5192"
                                 y3="-1.260339"
                                 z3="-1.629607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.835421"
                                 y3="0.467813"
                                 z3="1.61122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.107948"
                                 y3="0.527602"
                                 z3="1.383909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.394801"
                                 y3="-0.629605"
                                 z3="-0.589436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.641846"
                                 y3="0.742837"
                                 z3="-0.522925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.844491"
                                 y3="0.651057"
                                 z3="-0.923476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.554242"
                                 y3="-0.37999"
                                 z3="0.011766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.104003"
                                 y3="-0.537791"
                                 z3="-0.28108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.706132"
                                 y3="-1.609554"
                                 z3="0.386898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.865126"
                                 y3="-0.150754"
                                 z3="-0.224642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.804015"
                                 y3="-1.742967"
                                 z3="0.047672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.570266"
                                 y3="1.709681"
                                 z3="-1.293809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.536477"
                                 y3="2.027813"
                                 z3="-0.816704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.980582"
                                 y3="1.185784"
                                 z3="-0.981187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.748456"
                                 y3="0.861367"
                                 z3="-0.318503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.432357"
                                 y3="-1.222391"
                                 z3="-2.02605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.045924"
                                 y3="1.925962"
                                 z3="-1.141011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.741293"
                                 y3="-1.384837"
                                 z3="0.865375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.367467"
                                 y3="-1.229296"
                                 z3="-1.657503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.93694"
                                 y3="-1.228212"
                                 z3="-0.515756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.279836"
                                 y3="-1.299338"
                                 z3="0.928432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.929809"
                                 y3="1.149327"
                                 z3="0.318326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.141571"
                                 y3="1.796472"
                                 z3="-1.309542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.759858"
                                 y3="0.148055"
                                 z3="1.017046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.184702"
                                 y3="-2.308219"
                                 z3="0.531357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.975469"
                                 y3="0.558534"
                                 z3="1.915155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.661403"
                                 y3="1.035508"
                                 z3="3.316207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.666278"
                                 y3="1.048392"
                                 z3="0.545096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.921629"
                                 y3="0.31036"
                                 z3="-1.978055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.486773"
                                 y3="0.052672"
                                 z3="1.037586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.823384"
                                 y3="-1.23759"
                                 z3="1.42208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.17172"
                                 y3="-2.613346"
                                 z3="0.338093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.91359"
                                 y3="-2.257996"
                                 z3="-0.925466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.268068"
                                 y3="-2.403018"
                                 z3="0.803596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.448351"
                                 y3="2.763005"
                                 z3="-0.985794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.372267"
                                 y3="1.662972"
                                 z3="-2.383656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.061655"
                                 y3="2.751706"
                                 z3="-1.505863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.404998"
                                 y3="2.422908"
                                 z3="0.211823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.854586"
                                 y3="-2.243226"
                                 z3="-2.014378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.419846"
                                 y3="-1.286948"
                                 z3="-2.455965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.05906"
                                 y3="-0.62452"
                                 z3="-2.709081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.151634"
                                 y3="1.671659"
                                 z3="-2.217851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.544378"
                                 y3="2.902172"
                                 z3="-0.998947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.329096"
                                 y3="-1.031516"
                                 z3="1.832612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.442001"
                                 y3="-2.443429"
                                 z3="0.75482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.981335"
                                 y3="-2.263888"
                                 z3="-1.657025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.450382"
                                 y3="-1.274559"
                                 z3="-1.870158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.889394"
                                 y3="-0.688535"
                                 z3="-2.492944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.682176"
                                 y3="-1.859649"
                                 z3="1.790818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.732933"
                                 y3="-1.749205"
                                 z3="0.021142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.341217"
                                 y3="2.167091"
                                 z3="0.28988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.112802"
                                 y3="1.352641"
                                 z3="-1.0782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.14027"
                                 y3="2.757063"
                                 z3="-1.839775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.371287"
                                 y3="-2.388433"
                                 z3="1.269343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.336929"
                                 y3="-3.273349"
                                 z3="0.019505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.11853"
                                 y3="-2.064472"
                                 z3="1.070275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.937201"
                                 y3="0.364072"
                                 z3="3.806034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.203735"
                                 y3="2.040466"
                                 z3="3.267994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.588006"
                                 y3="1.094503"
                                 z3="3.905664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 32 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.25439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,26,28,20,17,18,14,22,12,19,10,13,23,15,21,27,16,25,7,8,6,9,5,11,2,4,3,1/CRV:1.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:60OO1O1O1CCCCCCCCCCC3C3CCCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s1s5;s8s10;s6;s7;s11s13;s9;s5;s14s16;s9;s9;s2s11;s19;s16;s15;s3s22s23;s21;s1s4;s27;s6;s7;s8;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s24;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3949723 0.0896537 0.0894635</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= 320 324 324 324 324 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136144 LenC2= 23097 LenP2D= 71109.</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= 344 RedAO= T EigKep= 7.16D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 318 320 323 324 324 MxSgAt= 60 MxSgA2= 60.</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">-1232.29102639456</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.51502099054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223994595979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.63351846113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118497470589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.69378486379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.939733597334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.90302876205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.209243898260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97210835286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069079590813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97707685974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004968506874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97733933116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262471423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97742047768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081146518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97744255243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022074748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97798469495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000542142520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97803048043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045785482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97802709164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003388787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97803076768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003676038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97803088959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97803089072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97803089119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97803089133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.97803089125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000071</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">-1232.97803089</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.228528466775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.587674686390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.268626793071e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377806 IEndB=      377806 NGot=   939524096 MDV=   939281611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281611 LenY=   939162834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.62100773e-02 -3.36222690e-01 -1.67482595e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">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 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029397563 0.000994741 0.031531781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025629076 -0.001698629 -0.031092349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050636177 0.013510438 0.028778419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029773065 -0.006577312 -0.015752603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012864516 -0.007911051 0.009007792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011282890 0.000590670 -0.007381981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024595 0.000304162 0.009056233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965505 -0.000533516 -0.005980068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000485541 -0.004840113 0.007131211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073942 -0.001288270 0.002029046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002968730 -0.001716712 -0.043590666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003033771 0.003849570 -0.002550364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636661 -0.000775682 0.006342004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005971950 -0.002441037 -0.003931220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119400 0.006272783 -0.005914804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022543457 0.003366743 -0.011953988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005348434 0.005436298 0.003382686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003374962 0.001527159 0.002688431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005167277 -0.000347162 -0.003664371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232485 -0.000568722 -0.004460574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002193819 -0.014379948 0.000501676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005182384 -0.001148411 0.005772576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013448890 -0.014314085 0.011072654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010693431 0.008189494 -0.004366450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027385185 0.003374022 -0.022443058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011432143 -0.002769498 0.009672034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004178858 0.017396820 0.039034998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007057223 0.001263805 0.004994902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001676978 -0.002668894 0.006210391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282730 -0.003436771 -0.009045386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189393 0.004766655 0.006582536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495323 0.004430548 0.005331593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003262076 -0.007202905 -0.000477007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001896021 -0.003142746 -0.007259534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003956593 -0.003636791 0.004330370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188445 0.006714763 -0.002115972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297173 0.001576798 -0.007610911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413304 0.004574707 -0.003638744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000733696 0.001653054 0.007309197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003844613 -0.005828102 0.001101372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006465309 0.000637942 0.001066160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004284388 0.004278143 -0.002982819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134459 -0.002234626 -0.008623115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006507078 0.003157262 0.001006862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003395779 0.003215380 0.004788189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004371557 -0.005141944 -0.002066460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770888 -0.005689086 0.001418246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005649109 0.000863950 -0.000427064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003530972 0.003269843 -0.004882293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314633 -0.003135597 0.002398248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003382287 -0.003677546 -0.006450924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403765 0.006799384 0.000838565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004956105 -0.005085169 0.001507545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001896527 0.008072925 -0.003537509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007091847 -0.001304917 0.004751068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005726282 -0.005739971 -0.003162793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004751397 -0.003003993 -0.002735711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006744407 -0.001551654 0.005704254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007334361 0.002645027 0.001039179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004160123 0.001057772 0.001718519</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050636177</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010028099</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">-1233.01560327476</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561311433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009839564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561278107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000333262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561319756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561321500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561321737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561321773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561321770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561321773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1233.01561322</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.226796709289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.510477091876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.231153854249e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377806 IEndB=      377806 NGot=   939524096 MDV=   939281611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281611 LenY=   939162834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="344">-18.815315 -18.772081 -18.758798 -18.740814 -10.041682 -9.997593 -9.983409 -9.976673 -9.934753 -9.933976 -9.931867 -9.918742 -9.918554 -9.915330 -9.912265 -9.911897 -9.908558 -9.906447 -9.905908 -9.904541 -9.904435 -9.903046 -9.902393 -9.902364 -9.899750 -9.899283 -9.892213 -9.890253 -1.016151 -0.957688 -0.940335 -0.932533 -0.806844 -0.789367 -0.743955 -0.732596 -0.712202 -0.704775 -0.690511 -0.681367 -0.673682 -0.663921 -0.638770 -0.632606 -0.620505 -0.596813 -0.579474 -0.558938 -0.544268 -0.537923 -0.522383 -0.515516 -0.499531 -0.488330 -0.455760 -0.452524 -0.445760 -0.440020 -0.433832 -0.430951 -0.426661 -0.424292 -0.413151 -0.410076 -0.404906 -0.401384 -0.397067 -0.390110 -0.384671 -0.378080 -0.376036 -0.374865 -0.370759 -0.368807 -0.361993 -0.357249 -0.356186 -0.352422 -0.348048 -0.346389 -0.345406 -0.341283 -0.334701 -0.328871 -0.324685 -0.320485 -0.319318 -0.314951 -0.311946 -0.306893 -0.301992 -0.300275 -0.295420 -0.287759 -0.284735 -0.278890 -0.270280 -0.260614 -0.254254 -0.240202 -0.230116 -0.226034 -0.201504 -0.188027 -0.087779 -0.073083 -0.059724 -0.042498 0.015044 0.051663 0.060073 0.067115 0.069865 0.074790 0.083173 0.085565 0.090906 0.093107 0.096257 0.100783 0.105807 0.108107 0.112473 0.115773 0.118762 0.119066 0.123712 0.125283 0.129402 0.131084 0.132923 0.134831 0.139828 0.143839 0.145130 0.148440 0.149338 0.156317 0.160463 0.162866 0.164058 0.165502 0.168724 0.172526 0.175288 0.178629 0.182165 0.186369 0.191307 0.195348 0.196702 0.200696 0.204580 0.209924 0.212030 0.215372 0.219212 0.225579 0.227701 0.229342 0.232297 0.236967 0.241226 0.244840 0.250211 0.255131 0.258579 0.267557 0.273537 0.276378 0.280706 0.283300 0.290571 0.294088 0.298056 0.300104 0.304488 0.308436 0.320072 0.328531 0.332071 0.335006 0.340586 0.345110 0.347796 0.355044 0.357665 0.361979 0.364254 0.372787 0.379774 0.382001 0.387803 0.396589 0.401789 0.403873 0.409090 0.417142 0.423610 0.428214 0.430344 0.434377 0.444509 0.448736 0.455219 0.458948 0.467305 0.472996 0.476354 0.480560 0.490142 0.494655 0.504764 0.509989 0.512449 0.519253 0.521841 0.530380 0.544442 0.547500 0.553393 0.561017 0.562438 0.574143 0.577713 0.585087 0.586981 0.600205 0.606411 0.613625 0.627175 0.637332 0.648252 0.657271 0.666338 0.669087 0.688650 0.700728 0.713705 0.720798 0.743344 0.754858 0.777623 0.790162 0.810883 0.816697 0.822790 0.834563 0.842187 0.850919 0.856612 0.870104 0.877141 0.881587 0.886621 0.899043 0.910488 0.926095 0.932309 0.943670 0.948314 0.954944 0.962335 0.974315 0.983553 0.986349 0.991910 1.010398 1.013791 1.022271 1.034786 1.044228 1.051258 1.068578 1.079378 1.091919 1.095343 1.106046 1.110015 1.121431 1.124992 1.131829 1.139246 1.142215 1.153748 1.170423 1.174133 1.179949 1.192410 1.203999 1.210128 1.218981 1.230740 1.239708 1.249144 1.265613 1.271601 1.289674 1.309194 1.321133 1.334008 1.336607 1.352890 1.376060 1.386575 1.400858 1.437283 1.472554 1.488652 1.530343 1.632192 1.637530 1.697199 1.709030 1.759906 1.826824 22.360629 22.383422 22.445392 22.517982 22.528523 22.552953 22.592764 22.597081 22.604347 22.618241 22.627876 22.632474 22.641929 22.666311 22.671802 22.683030 22.689793 22.701382 22.713709 22.721223 22.743956 22.755748 22.769472 22.786503 41.532735 41.566495 41.570050 41.574779</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">29.114787 29.116490 29.116240 29.117290 15.957557 15.955377 15.956920 15.956557 15.954976 15.958284 15.957949 15.955255 15.954739 15.957831 15.955914 15.956644 15.955914 15.956823 15.956873 15.955770 15.952733 15.956596 15.956250 15.955244 15.955713 15.954142 15.954296 15.955108 2.471057 2.633916 2.798228 2.620940 1.341275 1.403056 1.450768 1.358694 1.473217 1.515649 1.499895 1.539920 1.493078 1.485502 1.496823 1.451295 1.428290 1.484126 1.385540 1.330598 1.556806 1.815747 1.382156 1.469987 1.281533 1.312331 1.360689 1.151884 1.392877 1.216406 1.368949 1.269192 1.152178 1.256836 1.101170 1.609119 1.227232 1.192847 1.181081 1.238991 1.139445 1.331591 1.376798 1.351244 1.293874 1.077103 1.213797 1.618412 1.372380 1.290336 1.268649 1.299104 1.382186 1.345949 1.479106 1.760701 1.380188 1.481730 1.443799 1.594029 1.424464 1.306091 1.382663 1.543226 1.514411 1.395321 1.418108 1.354385 1.931623 1.657936 1.511850 2.247541 1.474226 1.483950 2.315744 2.328252 1.813569 2.121910 2.175472 1.591152 1.640652 1.549167 1.172727 1.351999 1.141190 1.326513 1.120885 1.323650 1.161649 1.165231 1.265872 1.091054 1.211899 1.179761 1.157672 1.322972 1.165051 1.225682 1.265466 1.369135 1.138816 1.254078 1.263396 1.155086 1.306825 1.382312 1.245778 1.300543 1.371275 1.282819 1.251599 1.381100 1.246706 1.420629 1.348372 1.306797 1.278063 1.430604 1.392142 1.311440 1.498644 1.328467 1.427902 1.430587 1.466541 1.406089 1.376891 1.477642 1.627488 1.479843 1.524932 1.401356 1.536306 1.441970 1.472012 1.679058 1.427384 1.533428 1.443314 1.747067 1.644202 1.566690 1.704298 1.472111 1.527598 1.532444 1.795771 1.652742 1.419992 1.816356 1.928287 1.754385 1.670809 1.638504 1.974823 1.933098 1.668369 1.842013 1.966778 2.243127 2.458455 2.081388 2.074769 2.141275 2.019116 2.456256 2.411400 2.555719 2.139798 1.974464 2.281891 1.935955 1.926004 1.814300 2.064064 2.317656 2.164271 1.991098 2.105654 2.399071 2.010309 2.224797 2.241685 2.487488 2.155764 2.205981 2.547592 2.338475 2.315481 2.440060 2.291271 2.420224 2.235176 1.865510 2.146862 1.983091 2.234943 2.022807 2.266554 2.164322 2.173008 2.457132 2.003061 2.154790 2.465655 2.226542 1.988069 2.121426 1.963906 2.263614 2.214821 2.178029 2.132782 2.680034 2.468826 2.583265 2.230150 2.262651 2.417436 2.648405 2.406328 2.703267 2.712722 2.804621 2.678489 2.770597 2.628924 2.967845 2.938474 2.862779 2.808160 2.816349 3.008460 2.939163 2.956153 2.914253 2.974434 2.843982 2.906804 3.007603 2.877124 2.936613 2.917530 2.958503 2.745594 2.732747 2.847530 2.960626 2.776607 2.856075 2.772954 2.776361 2.655242 2.877185 2.748935 2.784452 2.724636 2.775274 2.725986 2.820947 2.748806 2.817116 2.856950 2.780447 2.860881 2.817286 2.757248 2.664936 2.757390 2.773795 2.905886 2.886005 2.856230 3.023085 3.223314 2.938136 3.023859 2.925771 2.886328 3.129384 3.242060 3.358732 3.603409 3.369134 5.084024 5.067534 5.131129 5.460150 57.411304 57.411560 57.410904 57.409720 57.404051 57.410212 57.408302 57.398701 57.400312 57.406040 57.388002 57.391573 57.405144 57.389075 57.385976 57.392813 57.408299 57.400845 57.393745 57.396516 57.396092 57.395947 57.396069 57.406429 105.842492 105.842941 105.841754 105.843792</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.226796709289D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21681.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 19:21:50 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 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 H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        y3="-2.38843324"
                        z3="1.26934282"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.33692871"
                        y3="-3.2733494"
                        z3="0.01950463"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.11853009"
                        y3="-2.06447166"
                        z3="1.07027462"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.93720126"
                        y3="0.36407164"
                        z3="3.80603382"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.20373547"
                        y3="2.04046609"
                        z3="3.26799442"/>
                  <atom elementType="H"
                        id="a60"
                        x3="4.58800566"
                        y3="1.09450349"
                        z3="3.90566365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,26,28,20,17,18,14,22,12,19,10,13,23,15,21,27,16,25,7,8,6,9,5,11,2,4,3,1/CRV:1.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:60OO1O1O1CCCCCCCCCCC3C3CCCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s1s5;s8s10;s6;s7;s11s13;s9;s5;s14s16;s9;s9;s2s11;s19;s16;s15;s3s22s23;s21;s1s4;s27;s6;s7;s8;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s24;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151431</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H32O4)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.80475"
                        y3="0.14938"
                        z3="1.26886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.5192"
                        y3="-1.26034"
                        z3="-1.62961"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.83542"
                        y3="0.46781"
                        z3="1.61122"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.10795"
                        y3="0.5276"
                        z3="1.38391"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3948"
                        y3="-0.62961"
                        z3="-0.58944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.64185"
                        y3="0.74284"
                        z3="-0.52293"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.84449"
                        y3="0.65106"
                        z3="-0.92348"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55424"
                        y3="-0.37999"
                        z3="0.01177"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1040"
                        y3="-0.53779"
                        z3="-0.28108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70613"
                        y3="-1.60955"
                        z3="0.3869"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86513"
                        y3="-0.15075"
                        z3="-0.22464"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.80402"
                        y3="-1.74297"
                        z3="0.04767"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.57027"
                        y3="1.70968"
                        z3="-1.29381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.53648"
                        y3="2.02781"
                        z3="-0.8167"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98058"
                        y3="1.18578"
                        z3="-0.98119"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.74846"
                        y3="0.86137"
                        z3="-0.3185"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.43236"
                        y3="-1.22239"
                        z3="-2.02605"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.04592"
                        y3="1.92596"
                        z3="-1.14101"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.74129"
                        y3="-1.38484"
                        z3="0.86538"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.36747"
                        y3="-1.2293"
                        z3="-1.6575"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.93694"
                        y3="-1.22821"
                        z3="-0.51576"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.27984"
                        y3="-1.29934"
                        z3="0.92843"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.92981"
                        y3="1.14933"
                        z3="0.31833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.14157"
                        y3="1.79647"
                        z3="-1.30954"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.75986"
                        y3="0.14806"
                        z3="1.01705"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.1847"
                        y3="-2.30822"
                        z3="0.53136"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.97547"
                        y3="0.55853"
                        z3="1.91516"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.6614"
                        y3="1.03551"
                        z3="3.31621"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.66628"
                        y3="1.04839"
                        z3="0.5451"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.92163"
                        y3="0.31036"
                        z3="-1.97806"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.48677"
                        y3="0.05267"
                        z3="1.03759"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.82338"
                        y3="-1.23759"
                        z3="1.42208"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.17172"
                        y3="-2.61335"
                        z3="0.33809"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.91359"
                        y3="-2.2580"
                        z3="-0.92547"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.26807"
                        y3="-2.40302"
                        z3="0.8036"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.44835"
                        y3="2.76301"
                        z3="-0.98579"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.37227"
                        y3="1.66297"
                        z3="-2.38366"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.06166"
                        y3="2.75171"
                        z3="-1.50586"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.4050"
                        y3="2.42291"
                        z3="0.21182"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.85459"
                        y3="-2.24323"
                        z3="-2.01438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.41985"
                        y3="-1.28695"
                        z3="-2.45596"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.05906"
                        y3="-0.62452"
                        z3="-2.70908"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.15163"
                        y3="1.67166"
                        z3="-2.21785"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.54438"
                        y3="2.90217"
                        z3="-0.99895"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.3291"
                        y3="-1.03152"
                        z3="1.83261"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.4420"
                        y3="-2.44343"
                        z3="0.75482"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.98134"
                        y3="-2.26389"
                        z3="-1.65703"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.45038"
                        y3="-1.27456"
                        z3="-1.87016"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.88939"
                        y3="-0.68854"
                        z3="-2.49294"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.68218"
                        y3="-1.85965"
                        z3="1.79082"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.73293"
                        y3="-1.74921"
                        z3="0.02114"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.34122"
                        y3="2.16709"
                        z3="0.28988"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.1128"
                        y3="1.35264"
                        z3="-1.0782"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.14027"
                        y3="2.75706"
                        z3="-1.83978"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.37129"
                        y3="-2.38843"
                        z3="1.26934"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.33693"
                        y3="-3.27335"
                        z3="0.01951"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.11853"
                        y3="-2.06447"
                        z3="1.07028"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.9372"
                        y3="0.36407"
                        z3="3.80603"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.20373"
                        y3="2.04047"
                        z3="3.26799"/>
                  <atom elementType="H"
                        id="a60"
                        x3="4.58801"
                        y3="1.0945"
                        z3="3.90566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <formula concise="C 24 H 32 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</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/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,26,28,20,17,18,14,22,12,19,10,13,23,15,21,27,16,25,7,8,6,9,5,11,2,4,3,1/CRV:1.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:60OO1O1O1CCCCCCCCCCC3C3CCCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s1s5;s8s10;s6;s7;s11s13;s9;s5;s14s16;s9;s9;s2s11;s19;s16;s15;s3s22s23;s21;s1s4;s27;s6;s7;s8;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s24;s24;s26;s26;s26;s28;s28;s28;/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-10319.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=000151431-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151431</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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">0.000465 0.000112 0.096135 0.017531</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">-1.969653e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2819.5108892746</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">800</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C24H32O4</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="O"
                                 id="a1"
                                 x3="2.785108"
                                 y3="-0.672822"
                                 z3="1.128802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.525992"
                                 y3="0.111128"
                                 z3="-1.982871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.859073"
                                 y3="-0.68603"
                                 z3="1.504496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.084202"
                                 y3="-0.447329"
                                 z3="1.481398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.391103"
                                 y3="-0.084313"
                                 z3="-0.809873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6254"
                                 y3="0.923099"
                                 z3="0.11413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.85813"
                                 y3="1.103702"
                                 z3="-0.266112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.562898"
                                 y3="-0.289967"
                                 z3="-0.216418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.109758"
                                 y3="-0.229342"
                                 z3="-0.556959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.706757"
                                 y3="-1.465046"
                                 z3="-0.695684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.855273"
                                 y3="0.054939"
                                 z3="-0.209003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.800493"
                                 y3="-1.355809"
                                 z3="-1.055796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.548631"
                                 y3="2.162964"
                                 z3="0.15144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.563098"
                                 y3="2.088844"
                                 z3="0.692125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.962155"
                                 y3="1.566061"
                                 z3="0.068688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.766716"
                                 y3="0.86565"
                                 z3="0.305458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.440842"
                                 y3="0.382329"
                                 z3="-2.291911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.070005"
                                 y3="2.212733"
                                 z3="0.363705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.74474"
                                 y3="-1.617002"
                                 z3="-0.22653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.360411"
                                 y3="0.121768"
                                 z3="-2.058966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.938201"
                                 y3="-0.580843"
                                 z3="-1.113159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.284278"
                                 y3="-1.597901"
                                 z3="-0.137874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.953637"
                                 y3="0.673532"
                                 z3="0.967558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.119087"
                                 y3="2.249775"
                                 z3="0.219345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.777849"
                                 y3="-0.546082"
                                 z3="0.853733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.190811"
                                 y3="-2.08005"
                                 z3="-0.999969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.948987"
                                 y3="-0.768753"
                                 z3="1.898128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.623974"
                                 y3="-1.302536"
                                 z3="3.2760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6420"
                                 y3="0.472702"
                                 z3="1.129757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.927178"
                                 y3="1.518308"
                                 z3="-1.294458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.504218"
                                 y3="-0.615606"
                                 z3="0.848745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.815725"
                                 y3="-1.843064"
                                 z3="0.33821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.181675"
                                 y3="-2.202091"
                                 z3="-1.372419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.900777"
                                 y3="-1.12732"
                                 z3="-2.133755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.262099"
                                 y3="-2.348858"
                                 z3="-0.903457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.415692"
                                 y3="2.773132"
                                 z3="1.062071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.356223"
                                 y3="2.825279"
                                 z3="-0.716587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.091619"
                                 y3="3.088102"
                                 z3="0.632054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.440083"
                                 y3="1.732898"
                                 z3="1.73588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.872271"
                                 y3="-0.406748"
                                 z3="-2.933584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.431005"
                                 y3="0.604518"
                                 z3="-2.672745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.06531"
                                 y3="1.281562"
                                 z3="-2.426657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.168304"
                                 y3="2.70779"
                                 z3="-0.62659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.577978"
                                 y3="2.868678"
                                 z3="1.093997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.340352"
                                 y3="-1.964588"
                                 z3="0.746066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.43532"
                                 y3="-2.357147"
                                 z3="-0.987358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.964899"
                                 y3="-0.670827"
                                 z3="-2.718391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.441852"
                                 y3="0.219152"
                                 z3="-2.261397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.883325"
                                 y3="1.07434"
                                 z3="-2.348679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.685585"
                                 y3="-2.582455"
                                 z3="0.160693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.72897"
                                 y3="-1.362998"
                                 z3="-1.126773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.374139"
                                 y3="1.471052"
                                 z3="1.594493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.093206"
                                 y3="1.7647"
                                 z3="0.121421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.111564"
                                 y3="3.326847"
                                 z3="0.428494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.374676"
                                 y3="-2.618081"
                                 z3="-0.492871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.354223"
                                 y3="-2.491707"
                                 z3="-2.010156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.119825"
                                 y3="-2.234968"
                                 z3="-0.421338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.903595"
                                 y3="-2.134693"
                                 z3="3.21441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.157425"
                                 y3="-0.502346"
                                 z3="3.879119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.547204"
                                 y3="-1.631647"
                                 z3="3.774865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 32 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.25439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,26,28,20,17,18,14,22,12,19,10,13,23,15,21,27,16,25,7,8,6,9,5,11,2,4,3,1/CRV:1.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:60OO1O1O1CCCCCCCCCCC3C3CCCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5;s1s5;s8s10;s6;s7;s11s13;s9;s5;s14s16;s9;s9;s2s11;s19;s16;s15;s3s22s23;s21;s1s4;s27;s6;s7;s8;s10;s10;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s22;s23;s24;s24;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3949723 0.0896537 0.0894635</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136144 LenC2= 23097 LenP2D= 71109.</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= 344 RedAO= T EigKep= 7.16D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 317 317 319 321 321 MxSgAt= 60 MxSgA2= 60.</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">-1232.35421452344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.56019188563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205977362191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.62667391794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066482032311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.86925663363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.757417284303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.96367222188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.094415588243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.00714753706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043475315184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01476418112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007616644063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01527815237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513971243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01532341955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045267187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01534966818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026248622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01556713968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217471508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561324558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046105893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01559703958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016205992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561392339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016883807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561487997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000956573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561488218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561488243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561488257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.01561488264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</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">-1233.01561488</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.226796675592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.510477582140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.231154402391e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      378382 IEndB=      378382 NGot=   939524096 MDV=   939281035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281035 LenY=   939162258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523148 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 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="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 4.84D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.60D+02 2.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 5.18D-01 4.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.05D-04 8.91D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.54D-08 5.56D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.62D-12 1.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 3.24D-15 2.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 847 with 183 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 264.19 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">336.826 17.615 234.532 -17.127 0.467 221.207</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">552.455 62.230 409.514 -62.858 -23.793 409.516</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">PT14009.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 20:20:36 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.81531 -18.77209 -18.75878 -18.74082 -10.04169 -9.99758 -9.98340 -9.97667 -9.93475 -9.93399 -9.93186 -9.91872 -9.91856 -9.91533 -9.91226 -9.91190 -9.90854 -9.90644 -9.90591 -9.90453 -9.90443 -9.90305 -9.90239 -9.90237 -9.89976 -9.89928 -9.89220 -9.89026 -1.01615 -0.95768 -0.94033 -0.93253 -0.80684 -0.78936 -0.74395 -0.73259 -0.71220 -0.70478 -0.69051 -0.68136 -0.67368 -0.66392 -0.63876 -0.63261 -0.62051 -0.59681 -0.57947 -0.55894 -0.54426 -0.53792 -0.52238 -0.51551 -0.49953 -0.48833 -0.45576 -0.45252 -0.44576 -0.44002 -0.43383 -0.43095 -0.42666 -0.42429 -0.41315 -0.41008 -0.40490 -0.40138 -0.39707 -0.39011 -0.38467 -0.37808 -0.37603 -0.37487 -0.37076 -0.36881 -0.36200 -0.35725 -0.35619 -0.35242 -0.34805 -0.34639 -0.34541 -0.34128 -0.33471 -0.32887 -0.32468 -0.32048 -0.31931 -0.31494 -0.31194 -0.30689 -0.30199 -0.30027 -0.29542 -0.28775 -0.28473 -0.27889 -0.27028 -0.26061 -0.25425 -0.24020 -0.23011 -0.22602 -0.20149 -0.18803</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.08778 -0.07308 -0.05972 -0.04249 0.01504 0.05167 0.06007 0.06712 0.06986 0.07479 0.08318 0.08557 0.09091 0.09311 0.09626 0.10078 0.10581 0.10811 0.11247 0.11577 0.11876 0.11907 0.12371 0.12528 0.12941 0.13108 0.13292 0.13484 0.13983 0.14384 0.14513 0.14843 0.14934 0.15632 0.16047 0.16287 0.16406 0.16551 0.16872 0.17253 0.17529 0.17863 0.18216 0.18636 0.19131 0.19534 0.19670 0.20069 0.20459 0.20994 0.21203 0.21537 0.21922 0.22558 0.22769 0.22934 0.23229 0.23697 0.24122 0.24484 0.25021 0.25514 0.25862 0.26754 0.27354 0.27639 0.28070 0.28332 0.29057 0.29411 0.29806 0.30011 0.30449 0.30844 0.32007 0.32852 0.33209 0.33501 0.34059 0.34511 0.34781 0.35504 0.35770 0.36198 0.36425 0.37279 0.37977 0.38202 0.38779 0.39659 0.40179 0.40388 0.40909 0.41714 0.42360 0.42820 0.43035 0.43440 0.44451 0.44873 0.45521 0.45895 0.46728 0.47300 0.47636 0.48056 0.49014 0.49466 0.50474 0.50999 0.51243 0.51924 0.52184 0.53037 0.54440 0.54751 0.55339 0.56100 0.56244 0.57412 0.57772 0.58507 0.58697 0.60022 0.60640 0.61361 0.62716 0.63733 0.64824 0.65729 0.66634 0.66907 0.68865 0.70072 0.71370 0.72078 0.74334 0.75487 0.77763 0.79017 0.81086 0.81668 0.82279 0.83457 0.84220 0.85091 0.85661 0.87010 0.87715 0.88159 0.88663 0.89904 0.91049 0.92610 0.93231 0.94365 0.94831 0.95494 0.96234 0.97432 0.98356 0.98636 0.99190 1.01040 1.01380 1.02226 1.03479 1.04423 1.05127 1.06858 1.07939 1.09193 1.09534 1.10605 1.11001 1.12143 1.12500 1.13183 1.13924 1.14221 1.15375 1.17042 1.17413 1.17995 1.19241 1.20400 1.21013 1.21898 1.23075 1.23972 1.24914 1.26562 1.27161 1.28967 1.30920 1.32114 1.33402 1.33660 1.35291 1.37606 1.38659 1.40086 1.43727 1.47256 1.48867 1.53035 1.63220 1.63754 1.69718 1.70901 1.75991 1.82683 22.36063 22.38342 22.44540 22.51799 22.52853 22.55296 22.59276 22.59708 22.60435 22.61824 22.62788 22.63248 22.64193 22.66632 22.67180 22.68303 22.68980 22.70139 22.71372 22.72123 22.74396 22.75576 22.76948 22.78650 41.53273 41.56649 41.57007 41.57478</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.287308 -0.190312 -0.235163 -0.242027 0.342205 -0.143296 -0.151244 -0.106163 0.229416 -0.546480 -0.024822 -0.534027 -0.710670 -0.486885 0.628578 0.540775 -0.824852 -0.642000 -0.492577 -0.809930 0.133713 -0.563738 -0.586054 -0.756473 0.177836 -0.795337 0.313101 -0.762965 0.258298 0.227465 0.206130 0.232825 0.210495 0.221086 0.226498 0.229087 0.238247 0.229859 0.219137 0.229594 0.226751 0.260665 0.223016 0.236448 0.218398 0.214664 0.228901 0.235497 0.220856 0.245946 0.231797 0.255696 0.258701 0.218191 0.252329 0.248989 0.275303 0.246408 0.250603 0.248823</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.287308 -0.190312 -0.235163 -0.242027 0.342205 0.115002 0.076221 0.099967 0.229416 -0.103160 -0.024822 -0.086443 -0.243337 -0.037890 0.628578 0.540775 -0.107842 -0.182536 -0.059516 -0.124676 0.133713 -0.085996 -0.330358 -0.279581 0.177836 -0.018716 0.313101 -0.017131</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">3.75139489e-01 -1.72028984e-01 -5.75125814e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.36826096e+02 1.76148082e+01 2.34531644e+02 -1.71272748e+01 4.66917852e-01 2.21206749e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.5489 -8.1694 -0.0003 0.0003 0.0006 2.9921 26.9834 37.0195 53.0662</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">26.9152 37.0109 53.0366 62.7908 74.1075 83.0904 90.9947 96.7544 115.2846 131.4091 145.2480 151.2825 163.9685 166.5091 180.2676 186.9854 198.5848 217.4872 228.6363 233.3199 248.1003 265.6946 268.9338 280.5463 287.3447 293.5644 314.0665 321.2536 343.8226 356.5053 369.8736 387.2957 414.6684 419.1625 430.2116 447.9840 455.5529 487.6895 500.0996 513.5260 523.5679 529.0603 538.1628 557.1603 561.6612 574.2052 590.4865 613.9713 643.1927 651.6225 668.1767 681.8285 709.6143 737.8806 775.4808 790.9999 807.7222 835.6523 844.6365 859.4109 883.3718 891.5511 904.1997 916.6358 917.5303 926.7201 937.9322 938.3840 946.1980 950.4803 954.4395 968.6664 975.0524 993.6728 999.5640 1010.0639 1021.4104 1027.5980 1032.8388 1039.8150 1041.6898 1050.8680 1073.2751 1079.0295 1108.7085 1113.2413 1116.6785 1126.4158 1133.5212 1141.8634 1153.4459 1173.8820 1180.4366 1189.2840 1193.4247 1201.7071 1204.4841 1212.1000 1232.6037 1238.7109 1247.9612 1252.2979 1272.6136 1278.5570 1281.2731 1285.4714 1303.3428 1319.1348 1321.0846 1325.2876 1330.8061 1338.6313 1344.0160 1346.9231 1352.7760 1356.8595 1368.7993 1372.0556 1382.3033 1392.5176 1405.0248 1426.9509 1445.9005 1451.4750 1452.3756 1454.8762 1455.7417 1457.8951 1460.6075 1464.2572 1467.5205 1469.4419 1475.3817 1481.5002 1484.6728 1489.0139 1497.3831 1584.6484 1616.8046 1622.2293 1640.8495 1675.3622 2918.8909 2951.6889 2952.0603 2963.9227 2972.2265 2974.6669 2978.6342 2980.0150 2981.7069 2988.3753 2992.7288 2998.2481 2998.5274 3004.3603 3035.7353 3036.1334 3040.1777 3043.5433 3047.8224 3054.0673 3062.5972 3079.9187 3083.8939 3085.5285 3090.2885 3095.3888 3097.4837 3102.6942 3117.1094 3121.4622 3140.0181 3215.9665</array>
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      </module>
   </module>
</module>
