<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.81696"
                        y3="1.98357"
                        z3="1.67707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.97502"
                        y3="0.58299"
                        z3="-2.94372"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.30121"
                        y3="-2.7107"
                        z3="-0.56419"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.64899"
                        y3="-2.16627"
                        z3="1.16125"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.60548"
                        y3="-1.89947"
                        z3="0.52021"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.96699"
                        y3="0.58698"
                        z3="0.74049"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.52434"
                        y3="0.04699"
                        z3="-0.60671"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.45872"
                        y3="1.22616"
                        z3="0.50032"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.53425"
                        y3="2.27386"
                        z3="-0.65184"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.47641"
                        y3="1.13178"
                        z3="-1.7120"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94234"
                        y3="1.63425"
                        z3="1.32867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.98608"
                        y3="-0.4576"
                        z3="-0.50673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.06725"
                        y3="1.68382"
                        z3="-1.9353"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.35479"
                        y3="1.06928"
                        z3="1.50669"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.92444"
                        y3="0.54445"
                        z3="0.18535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.83002"
                        y3="-0.56056"
                        z3="1.76212"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.54492"
                        y3="0.14004"
                        z3="0.27575"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.06972"
                        y3="3.62987"
                        z3="-0.29246"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05252"
                        y3="-1.81002"
                        z3="0.1732"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.96788"
                        y3="0.71962"
                        z3="0.31412"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.98795"
                        y3="-0.34344"
                        z3="0.13296"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.35516"
                        y3="-0.95679"
                        z3="-1.12749"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.76339"
                        y3="-0.94032"
                        z3="1.09747"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.25115"
                        y3="-4.07731"
                        z3="-0.08004"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.32558"
                        y3="-1.88073"
                        z3="-0.84825"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.88829"
                        y3="-0.81568"
                        z3="-0.93016"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.62891"
                        y3="2.46068"
                        z3="-0.84533"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.20971"
                        y3="1.94893"
                        z3="-1.51737"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.9822"
                        y3="2.52953"
                        z3="0.67023"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.5509"
                        y3="2.00565"
                        z3="2.29497"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.35512"
                        y3="-0.60981"
                        z3="-1.56511"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.10422"
                        y3="2.45896"
                        z3="-2.72764"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.59689"
                        y3="0.89407"
                        z3="-2.33542"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.02214"
                        y3="1.84739"
                        z3="1.92201"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.34625"
                        y3="0.24562"
                        z3="2.2538"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.90991"
                        y3="0.06944"
                        z3="0.36834"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.11596"
                        y3="1.38838"
                        z3="-0.50715"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.38313"
                        y3="-1.4607"
                        z3="1.32756"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.22668"
                        y3="-0.26066"
                        z3="2.62573"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.81101"
                        y3="-0.85681"
                        z3="2.16802"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.36913"
                        y3="-0.36918"
                        z3="-0.69064"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.47391"
                        y3="-0.65736"
                        z3="1.03974"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.16167"
                        y3="3.58164"
                        z3="-0.1653"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.34621"
                        y3="3.98976"
                        z3="0.66181"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.1453"
                        y3="4.38017"
                        z3="-1.05895"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.82801"
                        y3="1.40429"
                        z3="2.46526"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.11979"
                        y3="1.26248"
                        z3="1.27284"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.0816"
                        y3="1.49852"
                        z3="-0.47471"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.41503"
                        y3="-0.14927"
                        z3="-3.26441"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.93059"
                        y3="-0.70758"
                        z3="-2.07897"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.88526"
                        y3="-0.85393"
                        z3="2.15163"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.85503"
                        y3="-4.62749"
                        z3="-0.93934"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.25435"
                        y3="-4.42002"
                        z3="0.19724"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.57778"
                        y3="-4.12004"
                        z3="0.78064"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.91122"
                        y3="-2.57635"
                        z3="-1.40581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 20 H 30 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2109999999998</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/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,24,14,15,20,22,11,17,25,13,23,9,21,12,10,7,19,6,8,2,4,1,3,5/CRV:7.3,10.3,12.3,14.3,18.3,22.1/rA:55OOOO1OCCCCCCCCCCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s2s7;s6;s7;s9s10;s11;s12s14;s6;s8;s9;s3s4s12;s17;s20;s21;s5s21;s3;s5s22;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s1;s20;s20;s2;s22;s23;s24;s24;s24;s25;/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-27571.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=000200146.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="55">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">8 46 10 49 19 24 19 23 25 7 8 11 16 10 12 26 9 17 13 18 27 13 28 14 29 30 15 19 31 32 33 15 34 35 36 37 38 39 40 20 41 42 43 44 45 21 47 48 22 23 25 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4446 0.9782 1.4377 0.976 1.3854 1.4507 1.2079 1.4008 1.3969 1.5547 1.5808 1.5473 1.5425 1.5494 1.5496 1.1195 1.5591 1.5524 1.5353 1.5273 1.1272 1.5298 1.1151 1.5316 1.1121 1.1068 1.5374 1.5152 1.1312 1.1091 1.1067 1.5316 1.106 1.1121 1.1092 1.1084 1.0949 1.0953 1.1022 1.5369 1.1064 1.1066 1.1004 1.1014 1.0939 1.4844 1.1122 1.1144 1.4491 1.374 1.3687 1.0713 1.0647 1.0945 1.0958 1.0936 1.0666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">8 10 19 23 7 7 7 8 8 11 6 6 6 10 10 12 1 1 1 6 6 9 8 8 8 13 13 18 2 2 2 7 7 13 6 6 6 14 14 29 7 7 7 15 15 19 9 9 9 10 10 32 11 11 11 15 15 34 12 12 12 14 14 36 6 6 6 38 38 39 8 8 8 20 20 41 9 9 9 43 43 44 3 3 4 17 17 17 21 21 47 20 20 22 21 21 25 5 5 21 3 3 3 52 52 53 5 5 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">46 49 24 25 8 11 16 11 16 16 10 12 26 12 26 26 6 9 17 9 17 17 13 18 27 18 27 27 7 13 28 13 28 28 14 29 30 29 30 30 15 19 31 19 31 31 10 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 4 12 12 21 47 48 47 48 48 22 23 23 25 50 50 21 51 51 52 53 54 53 54 54 22 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">110.4058 111.6474 116.9689 105.9059 109.3966 109.7861 110.3261 110.6462 108.7443 107.9231 111.3389 113.2874 108.3191 107.6487 108.4102 107.6763 108.1744 103.747 108.129 115.3203 111.7239 109.2293 109.9087 113.8016 106.5749 112.5186 107.4965 106.0975 109.4621 109.3995 101.6075 112.6594 111.6056 111.5187 112.0755 110.0253 109.639 109.4338 110.3935 105.0387 113.1134 111.1596 106.9291 110.6709 108.0454 106.5867 112.1809 109.9794 109.9599 109.0125 110.3672 105.0971 111.6611 109.9114 110.1336 109.9137 109.1866 105.8681 112.6242 109.7198 108.6927 109.5643 110.0211 106.0005 112.643 111.5569 111.3969 108.2521 106.7657 105.8713 112.3558 109.706 111.062 110.0273 108.2949 105.1401 112.3768 110.1593 111.4902 106.7946 107.8232 107.982 120.7594 108.5211 130.6921 111.2917 109.3928 109.9003 111.1553 110.1231 104.7792 125.6917 127.8262 106.4821 106.7342 125.0059 128.2594 110.3304 113.2511 136.4175 102.9438 110.3337 108.7051 111.8873 112.0474 110.6308 110.5474 113.1611 136.2915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="174">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="174">46 46 46 49 49 49 24 24 19 19 19 25 25 23 23 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 7 7 7 8 8 8 11 11 11 6 6 6 12 12 12 26 26 26 6 6 6 10 10 10 26 26 26 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 9 9 9 8 8 8 18 18 18 27 27 27 8 8 8 13 13 13 27 27 27 2 2 2 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 19 19 19 31 31 31 7 7 15 15 31 31 11 11 11 34 34 34 35 35 35 8 8 8 41 41 41 42 42 42 17 17 47 47 48 48 20 20 23 23 20 20 22 22 21 21 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="174">1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="174">8 8 8 10 10 10 19 19 24 24 24 23 23 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="174">6 9 17 7 13 28 4 12 52 53 54 21 51 22 55 10 12 26 10 12 26 10 12 26 1 9 17 1 9 17 1 9 17 14 29 30 14 29 30 14 29 30 38 39 40 38 39 40 38 39 40 2 13 28 2 13 28 2 13 28 15 19 31 15 19 31 15 19 31 13 18 27 13 18 27 13 18 27 20 41 42 20 41 42 20 41 42 10 32 33 10 32 33 10 32 33 43 44 45 43 44 45 43 44 45 9 32 33 9 32 33 9 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 3 4 3 4 3 4 12 36 37 12 36 37 12 36 37 21 47 48 21 47 48 21 47 48 22 23 22 23 22 23 25 50 25 50 5 51 5 51 5 55 5 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="174">58.8655 -178.1971 -62.2927 -63.1333 60.7588 178.7501 -1.0461 -179.3391 165.0772 45.533 -75.946 -0.0419 -179.7372 0.0077 179.9411 -52.0573 -173.5581 67.054 69.5389 -51.9618 -171.3497 -171.6433 66.856 -52.5319 167.0229 51.4273 -74.0738 45.9469 -69.6487 164.8501 -72.4218 171.9826 46.4815 56.1892 -65.8133 179.1444 177.0342 55.0316 -60.0106 -64.0984 173.8991 58.8568 44.5394 166.5228 -75.4034 -75.4406 46.5428 164.6166 164.4872 -73.5295 44.5444 178.8686 56.9123 -69.4481 -56.4023 -178.3586 55.281 59.8116 -62.1447 171.4949 49.1259 -76.0971 167.9404 -74.4238 160.3532 44.3907 168.8818 43.6588 -72.3037 -169.746 -42.5216 74.0598 -51.6479 75.5765 -167.842 75.129 -157.6466 -41.0652 -49.9112 -172.6384 71.5621 -168.8414 68.4314 -47.3681 62.3622 -60.365 -176.1645 53.0366 174.5411 -70.189 -74.901 46.6035 161.8734 168.6493 -69.8462 45.4237 -68.0279 50.9194 170.7856 57.8293 176.7766 -63.3572 175.1127 -65.9401 53.9261 -179.3756 58.5674 -56.3793 -57.3839 -179.4409 65.6123 69.023 -53.034 -167.9807 -57.3888 -179.641 64.0936 64.9509 -57.3012 -173.5666 -179.9165 57.8313 -58.4341 -48.9285 -171.2565 73.2506 76.5577 -45.7703 -161.2631 -167.0949 70.5771 -44.9158 -59.4961 122.4385 173.9249 -4.1404 56.6771 -121.3882 52.9599 175.3755 -68.4666 175.2107 -62.3737 53.7842 -69.0692 53.3464 169.5043 178.4932 55.2757 -59.2463 -58.9608 177.8216 63.2996 55.4518 -67.7658 177.7122 77.905 -102.041 -159.8912 20.1627 -44.2266 135.8274 179.9927 0.2236 -0.0517 -179.8208 -179.9877 -0.3938 0.058 179.6519 0.027 -179.8844 179.7861 -0.1253</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="174">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19543 LenP2D= 60875.</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= 310 RedAO= T EigKep= 8.79D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.44863209D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147896 0.00000284 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000268 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="340">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="340">2.80953 1.87369 2.80065 1.87580 2.65615 2.80019 2.36869 2.66473 2.65735 2.98042 3.03169 2.95796 2.94950 2.93875 2.96501 2.09837 2.96048 2.96348 2.92681 2.93303 2.08791 2.90484 2.08386 2.92531 2.08256 2.09012 2.92515 2.88048 2.10173 2.09012 2.09995 2.91872 2.09260 2.08903 2.08760 2.09251 2.08479 2.09608 2.08120 2.93619 2.09199 2.08994 2.08543 2.08203 2.09052 2.85638 2.09040 2.09257 2.75331 2.61767 2.61273 2.05841 2.05305 2.07734 2.08426 2.08510 2.05249 1.88879 1.88666 2.01401 1.85249 1.91550 1.92105 1.90757 1.93614 1.90692 1.87605 1.97310 1.97693 1.88910 1.89521 1.85788 1.86476 1.92351 1.81904 1.86812 2.00143 1.92267 1.92224 1.91253 2.04443 1.83458 1.95395 1.88209 1.82357 1.92954 1.92997 1.78697 1.95974 1.93202 1.91830 1.98312 1.92120 1.89917 1.89145 1.91919 1.84469 1.96871 1.98693 1.82311 1.94774 1.89687 1.82820 1.95622 1.91937 1.92555 1.89875 1.89620 1.86523 1.95293 1.89726 1.94344 1.90802 1.90826 1.85086 1.96584 1.90755 1.89101 1.91937 1.90989 1.86737 1.96251 1.94297 1.94394 1.88443 1.87431 1.85044 2.01845 1.92801 1.88430 1.90858 1.86915 1.84647 1.98235 1.92707 1.90153 1.89519 1.86443 1.89033 2.12378 1.93934 2.21894 1.95849 1.89572 1.92159 1.91842 1.89924 1.86825 2.21799 2.21640 1.84878 1.87500 2.20867 2.19949 1.93058 2.01620 2.33638 1.83087 1.92520 1.92507 1.94007 1.94063 1.90153 1.91793 2.01709 2.34816 1.07008 -3.05730 -1.02075 -1.14920 1.03222 3.07527 -0.00956 -3.10372 -3.13897 1.05362 -1.04777 0.00068 -3.13434 -0.00110 3.13572 -0.84898 -3.01424 1.20457 1.28668 -0.87858 -2.94296 -2.93991 1.17801 -0.88637 2.91035 0.86468 -1.31535 0.78368 -1.26199 2.84117 -1.28151 2.95601 0.77599 0.92098 -1.20388 3.06539 3.04440 0.91954 -1.09437 -1.15500 3.00333 0.98941 0.85004 2.96720 -1.25475 -1.24617 0.87098 2.93222 2.93465 -1.23138 0.82986 3.11072 0.94630 -1.20478 -0.96308 -3.12750 1.00460 1.03898 -1.12544 3.00667 0.88164 -1.36083 2.93855 -1.32553 2.71518 0.73138 2.96008 0.71761 -1.26619 -3.03594 -0.78592 1.22885 -0.93157 1.31845 -2.94996 1.24868 -2.78448 -0.76971 -1.12334 2.98060 0.96927 3.06848 0.88923 -1.12210 0.84380 -1.33544 2.93642 0.98522 3.09970 -1.13031 -1.31353 0.80096 2.85412 2.97316 -1.19554 0.85763 -1.48039 0.65315 2.72706 0.74977 2.88331 -1.32596 2.78196 -1.36769 0.70622 3.10744 0.98112 -1.04339 -1.01156 -3.13788 1.12079 1.14720 -0.97913 -3.00364 -0.95359 -3.06253 1.18792 1.18772 -0.92122 -2.95395 -3.08697 1.08728 -0.94546 -0.89196 -3.03088 1.22332 1.37073 -0.76820 -2.79718 -2.90503 1.23923 -0.78976 -0.86560 2.32662 -3.11872 0.07350 1.11516 -1.97581 0.92213 3.05441 -1.18234 3.02482 -1.12609 0.92034 -1.23925 0.89302 2.93946 2.86878 0.74426 -1.29622 -1.22517 2.93350 0.89302 0.76792 -1.35660 2.88611 1.14079 -1.99353 -3.03090 0.11797 -0.99017 2.15869 -3.13619 0.01256 -0.00064 -3.13507 3.13553 -0.01430 -0.00003 3.13333 0.00109 -3.13446 3.13557 0.00002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000047 0.000012 0.009520 0.001479</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.127892e-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">8 46 10 49 19 24 19 23 25 7 8 11 16 10 12 26 9 17 13 18 27 13 28 14 29 30 15 19 31 32 33 15 34 35 36 37 38 39 40 20 41 42 43 44 45 21 47 48 22 23 25 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4868 0.9915 1.482 0.9926 1.4055 1.4818 1.2534 1.4101 1.4062 1.5773 1.6043 1.5653 1.5608 1.5552 1.5689 1.1104 1.5667 1.5682 1.5487 1.5521 1.1049 1.5371 1.1027 1.548 1.1021 1.106 1.5479 1.5243 1.1122 1.1061 1.1113 1.5445 1.1074 1.1055 1.1047 1.1073 1.1032 1.1091 1.1013 1.5538 1.107 1.1059 1.1035 1.1017 1.1062 1.5115 1.1062 1.1073 1.457 1.3852 1.3826 1.0892 1.0864 1.0993 1.1029 1.1033 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">8 10 19 23 7 7 7 8 8 11 6 6 6 10 10 12 1 1 1 6 6 9 8 8 8 13 13 18 2 2 2 7 7 13 6 6 6 14 14 29 7 7 7 15 15 19 9 9 9 10 10 32 11 11 11 15 15 34 12 12 12 14 14 36 6 6 6 38 38 39 8 8 8 20 20 41 9 9 9 43 43 44 3 3 4 17 17 17 21 21 47 20 20 22 21 21 25 5 5 21 3 3 3 52 52 53 5 5 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">46 49 24 25 8 11 16 11 16 16 10 12 26 12 26 26 6 9 17 9 17 17 13 18 27 18 27 27 7 13 28 13 28 28 14 29 30 29 30 30 15 19 31 19 31 31 10 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 4 12 12 21 47 48 47 48 48 22 23 23 25 50 50 21 51 51 52 53 54 53 54 54 22 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">108.2104 108.1039 115.405 106.1408 109.7554 110.0561 109.3038 110.9426 109.2484 107.4883 113.0478 113.2752 108.2296 108.5947 106.4431 106.8453 110.2016 104.2283 107.0455 114.674 110.1634 110.1261 109.5775 117.1291 105.1256 111.9573 107.8194 104.4946 110.556 110.5669 102.3872 112.2852 110.7016 109.9148 113.6271 110.0761 108.812 108.3641 109.9704 105.6924 112.8111 113.8538 104.4703 111.5875 108.6663 104.735 112.0933 109.9641 110.3216 108.7954 108.6443 106.8659 111.8888 108.7046 111.3568 109.3207 109.3381 106.0448 112.6368 109.2896 108.3487 109.9761 109.4261 106.9918 112.4337 111.3352 111.3835 107.9708 107.3918 106.0146 115.6566 110.4535 107.9786 109.3519 107.0877 105.7923 113.5681 110.4158 108.9602 108.5843 106.8274 108.3052 121.6852 111.1186 127.1329 112.2057 108.6212 110.1108 109.9263 108.817 107.0273 127.0921 126.9794 105.9275 107.4312 126.5415 126.0259 110.6126 115.5169 133.8691 104.9019 110.298 110.298 111.1506 111.2018 108.9516 109.8879 115.5688 134.5425</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="173">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="173">46 46 46 49 49 49 24 24 19 19 19 25 25 23 23 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 7 7 7 8 8 8 11 11 11 6 6 6 12 12 12 26 26 26 6 6 6 10 10 10 26 26 26 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 9 9 9 8 8 8 18 18 18 27 27 27 8 8 8 13 13 13 27 27 27 2 2 2 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 19 19 19 31 31 31 7 7 15 15 31 31 11 11 11 34 34 34 35 35 35 8 8 8 41 41 41 42 42 42 17 17 47 47 48 48 20 20 23 23 20 20 22 22 21 21 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="173">1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="173">8 8 8 10 10 10 19 19 24 24 24 23 23 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="173">6 9 17 7 13 28 4 12 52 53 54 21 51 22 55 10 12 26 10 12 26 10 12 26 1 9 17 1 9 17 1 9 17 14 29 30 14 29 30 14 29 30 38 39 40 38 39 40 38 39 40 2 13 28 2 13 28 2 13 28 15 19 31 15 19 31 15 19 31 13 18 27 13 18 27 13 18 27 20 41 42 20 41 42 20 41 42 10 32 33 10 32 33 10 32 33 43 44 45 43 44 45 43 44 45 9 32 33 9 32 33 9 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 3 4 3 4 3 4 12 36 37 12 36 37 12 36 37 21 47 48 21 47 48 21 47 48 22 23 22 23 22 23 25 50 25 50 5 51 5 51 5 55 5</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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="0.816962"
                                 y3="1.983571"
                                 z3="1.677071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.975021"
                                 y3="0.58299"
                                 z3="-2.943723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.301206"
                                 y3="-2.710701"
                                 z3="-0.564187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.648987"
                                 y3="-2.166267"
                                 z3="1.161253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.605475"
                                 y3="-1.899473"
                                 z3="0.520209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.966991"
                                 y3="0.586976"
                                 z3="0.740486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.524335"
                                 y3="0.046994"
                                 z3="-0.606712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.458721"
                                 y3="1.226164"
                                 z3="0.50032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.534251"
                                 y3="2.273863"
                                 z3="-0.651836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.476412"
                                 y3="1.131782"
                                 z3="-1.712003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.942335"
                                 y3="1.63425"
                                 z3="1.328672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.986081"
                                 y3="-0.457603"
                                 z3="-0.506728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.067246"
                                 y3="1.683815"
                                 z3="-1.935302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.354789"
                                 y3="1.069282"
                                 z3="1.506685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.924444"
                                 y3="0.544451"
                                 z3="0.185347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.830015"
                                 y3="-0.560557"
                                 z3="1.762115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.544924"
                                 y3="0.140044"
                                 z3="0.27575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.069723"
                                 y3="3.629867"
                                 z3="-0.292457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.052523"
                                 y3="-1.81002"
                                 z3="0.173197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.96788"
                                 y3="0.719624"
                                 z3="0.314117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.987951"
                                 y3="-0.343443"
                                 z3="0.132962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.355163"
                                 y3="-0.956787"
                                 z3="-1.127492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.763386"
                                 y3="-0.940324"
                                 z3="1.09747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.251153"
                                 y3="-4.077313"
                                 z3="-0.080038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.325584"
                                 y3="-1.880728"
                                 z3="-0.848248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.88829"
                                 y3="-0.815679"
                                 z3="-0.930158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.628905"
                                 y3="2.460681"
                                 z3="-0.845334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.209713"
                                 y3="1.948934"
                                 z3="-1.517368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.982204"
                                 y3="2.529533"
                                 z3="0.670234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.5509"
                                 y3="2.005649"
                                 z3="2.294973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.355116"
                                 y3="-0.609806"
                                 z3="-1.565114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.10422"
                                 y3="2.458961"
                                 z3="-2.727644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.596894"
                                 y3="0.894068"
                                 z3="-2.33542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.022141"
                                 y3="1.847389"
                                 z3="1.922005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.346253"
                                 y3="0.245618"
                                 z3="2.253801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.909908"
                                 y3="0.069443"
                                 z3="0.368338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.115958"
                                 y3="1.388384"
                                 z3="-0.50715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.383126"
                                 y3="-1.460704"
                                 z3="1.327557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.226681"
                                 y3="-0.260659"
                                 z3="2.625726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.81101"
                                 y3="-0.856807"
                                 z3="2.168019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.369132"
                                 y3="-0.369179"
                                 z3="-0.69064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.473913"
                                 y3="-0.657358"
                                 z3="1.039742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.161665"
                                 y3="3.581641"
                                 z3="-0.165302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.346211"
                                 y3="3.989761"
                                 z3="0.661806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.145302"
                                 y3="4.380166"
                                 z3="-1.058951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.828008"
                                 y3="1.404287"
                                 z3="2.465259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.11979"
                                 y3="1.262481"
                                 z3="1.272841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.081604"
                                 y3="1.498518"
                                 z3="-0.474707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.415027"
                                 y3="-0.149274"
                                 z3="-3.264412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.930592"
                                 y3="-0.707577"
                                 z3="-2.078971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.885257"
                                 y3="-0.853928"
                                 z3="2.151626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.855026"
                                 y3="-4.627485"
                                 z3="-0.93934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.254345"
                                 y3="-4.420024"
                                 z3="0.197235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.577777"
                                 y3="-4.120043"
                                 z3="0.780635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.911218"
                                 y3="-2.576347"
                                 z3="-1.40581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 30 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,24,14,15,20,22,11,17,25,13,23,9,21,12,10,7,19,6,8,2,4,1,3,5/CRV:7.3,10.3,12.3,14.3,18.3,22.1/rA:55OOOO1OCCCCCCCCCCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s2s7;s6;s7;s9s10;s11;s12s14;s6;s8;s9;s3s4s12;s17;s20;s21;s5s21;s3;s5s22;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s1;s20;s20;s2;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3047092 0.1440110 0.1227926</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-10.02108 -9.95557 -9.94864 -9.94812 -9.94688 -9.94088 -9.91432 -9.91110 -9.91057 -9.90811 -9.90320 -9.90228 -9.90081 -9.89584 -9.89507 -9.88855 -9.88461 -9.88236 -9.88144 -9.86952 -1.02717 -1.01752 -0.94426 -0.94379 -0.94169 -0.78449 -0.75473 -0.73980 -0.71126 -0.69865 -0.68931 -0.67752 -0.66629 -0.64282 -0.62291 -0.61687 -0.58067 -0.56273 -0.55630 -0.54196 -0.53258 -0.51690 -0.51033 -0.49091 -0.48025 -0.47088 -0.46010 -0.45248 -0.44222 -0.43355 -0.42424 -0.42044 -0.41072 -0.40682 -0.39850 -0.39418 -0.39207 -0.38922 -0.38622 -0.37930 -0.37296 -0.36601 -0.36442 -0.35753 -0.35277 -0.35033 -0.34490 -0.33647 -0.32999 -0.32379 -0.32122 -0.32019 -0.31675 -0.31159 -0.30526 -0.30084 -0.29792 -0.29482 -0.27794 -0.27634 -0.26883 -0.26314 -0.25373 -0.25265 -0.24677 -0.24001 -0.22689 -0.21935 -0.21516 -0.20270</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.03549 -0.02826 0.02422 0.03297 0.04411 0.05255 0.05657 0.07251 0.07756 0.08466 0.08641 0.09019 0.09969 0.10027 0.11186 0.11457 0.11654 0.12214 0.12553 0.12982 0.13192 0.13858 0.14324 0.14624 0.14730 0.15516 0.15635 0.16103 0.16777 0.16809 0.16922 0.17357 0.17621 0.17828 0.17904 0.18160 0.18986 0.19219 0.19861 0.20185 0.20634 0.21034 0.21463 0.21651 0.22367 0.23083 0.23154 0.23352 0.23802 0.24796 0.25022 0.25332 0.25697 0.26175 0.26680 0.27036 0.27175 0.27684 0.27786 0.28675 0.29215 0.29516 0.30295 0.30818 0.31279 0.32456 0.32670 0.32850 0.33506 0.33960 0.34728 0.35232 0.36123 0.36661 0.37448 0.37660 0.38599 0.39208 0.39560 0.39972 0.40765 0.41644 0.42574 0.42893 0.43435 0.44826 0.45122 0.45534 0.46465 0.46729 0.47555 0.47929 0.48954 0.49603 0.50786 0.50957 0.51434 0.51799 0.52504 0.53723 0.53985 0.55494 0.56064 0.56735 0.58263 0.59228 0.59930 0.61012 0.61555 0.62424 0.63114 0.65191 0.66497 0.66907 0.68234 0.69248 0.70076 0.70782 0.71821 0.72773 0.73897 0.76703 0.77708 0.79093 0.82049 0.82415 0.83797 0.83944 0.85819 0.86882 0.87294 0.87642 0.88356 0.89141 0.89679 0.91708 0.92751 0.92886 0.95368 0.95645 0.96038 0.98063 0.99679 0.99913 1.00528 1.02495 1.03300 1.04494 1.05732 1.06385 1.07229 1.08294 1.09782 1.10764 1.11107 1.11591 1.12696 1.14303 1.15215 1.15596 1.16295 1.16719 1.17725 1.18476 1.20009 1.21359 1.22593 1.24955 1.26468 1.27770 1.30387 1.31394 1.32122 1.34827 1.35940 1.37228 1.37952 1.39720 1.41900 1.45133 1.46377 1.50319 1.51107 1.54849 1.58724 1.66812 1.73750 1.75836 1.79541 1.89033 22.37199 22.42808 22.47159 22.51332 22.52196 22.56338 22.59000 22.61129 22.62288 22.65120 22.67379 22.68226 22.68958 22.70523 22.70647 22.71837 22.73209 22.74124 22.75208 22.79778 41.47077 41.53715 41.54339 41.58666 41.61449</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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">0.9916 -1.1777 -0.6614</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6756</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.0289 -148.5529 -148.8286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4971 -3.0539 5.8775</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.8921 7.5839 7.3082 -0.4971 -3.0539 5.8775</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.4384 -61.6736 17.9201 -14.7100 22.2608 -31.7499 59.8257 -13.3970 -27.3638 -7.4502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8365.9799 -2933.0349 -1482.4196 73.6163 -37.1820 208.2690 44.0360 19.4485 116.3563 -1825.6642 -1550.9103 -792.7571 188.9439 -17.7218 22.5264</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="0.89968"
                                 y3="1.9883"
                                 z3="1.775816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.020133"
                                 y3="0.725228"
                                 z3="-2.991996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.240425"
                                 y3="-2.706454"
                                 z3="-0.652022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.90115"
                                 y3="-2.256886"
                                 z3="0.909108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.880101"
                                 y3="-1.538862"
                                 z3="0.688416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.946859"
                                 y3="0.572145"
                                 z3="0.767635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.540457"
                                 y3="0.112864"
                                 z3="-0.619627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.478359"
                                 y3="1.27332"
                                 z3="0.542187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.495204"
                                 y3="2.378439"
                                 z3="-0.56815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.490042"
                                 y3="1.227852"
                                 z3="-1.702573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.942793"
                                 y3="1.54599"
                                 z3="1.481705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.012688"
                                 y3="-0.419824"
                                 z3="-0.518184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.07462"
                                 y3="1.798465"
                                 z3="-1.886261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.378622"
                                 y3="0.981609"
                                 z3="1.608795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.950771"
                                 y3="0.549808"
                                 z3="0.240697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.767029"
                                 y3="-0.674083"
                                 z3="1.689901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.572198"
                                 y3="0.190331"
                                 z3="0.242251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.142693"
                                 y3="3.748152"
                                 z3="-0.213177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.118146"
                                 y3="-1.840869"
                                 z3="0.023183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.986145"
                                 y3="0.73814"
                                 z3="-0.096658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.050743"
                                 y3="-0.330623"
                                 z3="-0.001595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.182633"
                                 y3="-1.516335"
                                 z3="-0.837919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.096649"
                                 y3="-0.386578"
                                 z3="0.9049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.301391"
                                 y3="-4.126691"
                                 z3="-0.233885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.290416"
                                 y3="-2.214721"
                                 z3="-0.394582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.920654"
                                 y3="-0.725251"
                                 z3="-1.002308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.563925"
                                 y3="2.605456"
                                 z3="-0.732781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.193957"
                                 y3="2.04076"
                                 z3="-1.458182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.992706"
                                 y3="2.502584"
                                 z3="0.936757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.543887"
                                 y3="1.792765"
                                 z3="2.483323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.355083"
                                 y3="-0.493136"
                                 z3="-1.573876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.105664"
                                 y3="2.58545"
                                 z3="-2.662826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.58638"
                                 y3="0.992102"
                                 z3="-2.270655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.029476"
                                 y3="1.762357"
                                 z3="2.048184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.414306"
                                 y3="0.125446"
                                 z3="2.307214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.936752"
                                 y3="0.070929"
                                 z3="0.378125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.111121"
                                 y3="1.445259"
                                 z3="-0.390632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.249638"
                                 y3="-1.50422"
                                 z3="1.179748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.190137"
                                 y3="-0.420706"
                                 z3="2.602703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.738022"
                                 y3="-1.057421"
                                 z3="2.040789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.236287"
                                 y3="-0.484613"
                                 z3="-0.568372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.677128"
                                 y3="-0.446686"
                                 z3="1.140201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.234807"
                                 y3="3.779731"
                                 z3="-0.368313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.070799"
                                 y3="4.011398"
                                 z3="0.835133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.295836"
                                 y3="4.528218"
                                 z3="-0.863524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.986454"
                                 y3="1.322585"
                                 z3="2.505451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.220098"
                                 y3="1.566188"
                                 z3="0.5985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.995306"
                                 y3="1.161382"
                                 z3="-1.119877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.404612"
                                 y3="0.021382"
                                 z3="-3.325184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.534893"
                                 y3="-1.801215"
                                 z3="-1.665989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.426359"
                                 y3="0.258154"
                                 z3="1.714749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.55268"
                                 y3="-4.637017"
                                 z3="-0.856295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.310749"
                                 y3="-4.534618"
                                 z3="-0.410731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.059759"
                                 y3="-4.220655"
                                 z3="0.838573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.782735"
                                 y3="-3.134224"
                                 z3="-0.697464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 30 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,24,14,15,20,22,11,17,25,13,23,9,21,12,10,7,19,6,8,2,4,1,3,5/CRV:7.3,10.3,12.3,14.3,18.3,22.1/rA:55OOOO1OCCCCCCCCCCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s2s7;s6;s7;s9s10;s11;s12s14;s6;s8;s9;s3s4s12;s17;s20;s21;s5s21;s3;s5s22;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s1;s20;s20;s2;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2977001 0.1396424 0.1177302</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= 296 297 298 298 299 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19454 LenP2D= 60339.</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= 310 RedAO= T EigKep= 1.04D-03 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 297 297 298 299 300 MxSgAt= 55 MxSgA2= 55.</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">-1154.16112407671</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.22586125534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064737178634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.58199644140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356135186056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.42454215869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.157454282704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.68924982453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264707665832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.69937233726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010122512733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70043544416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001063106902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70076454666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000329102501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70077442052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009873860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108209030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307669783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108903259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006942285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108854298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000489614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108925733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000714358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108928930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108929240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108929270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108929278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.70108929272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1154.70108929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.150155922523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.639091309673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.862201173242e+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=      310680 IEndB=      310680 NGot=   939524096 MDV=   939326467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326467 LenY=   939229926</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">3.90108648e-01 -4.63350664e-01 -2.60227190e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.009150147 0.018214896 0.012746437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021431951 0.002286753 -0.021818952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404529 0.004621312 -0.017119073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038265085 -0.012944853 0.056959176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609359 -0.003408413 0.000958049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002672551 -0.000888818 -0.003662034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003098867 0.003192615 -0.002843307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841326 -0.003952400 -0.005528672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011005483 -0.000435843 -0.003571121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003365134 0.001934028 0.003358663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002722195 0.009571935 0.001832668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012168638 -0.003132927 -0.005047538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143859 0.007884634 -0.002523573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004138614 -0.001567323 0.009245308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009271859 0.002723249 -0.002363115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009140729 -0.005071589 0.002464375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003762081 -0.003202526 -0.002930587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002333540 0.008544133 0.006066879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025006958 0.014759550 -0.050380941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179311 0.012943496 0.002862171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003010060 0.002284624 -0.002589798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002180654 0.002389236 0.007840816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003617386 -0.004118260 -0.003983581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909724 -0.004325611 -0.004321169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005461151 -0.005521764 0.002002618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003608450 0.005659024 -0.001189489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013385190 -0.000377538 0.002615410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008192122 -0.004064159 0.002433672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004293715 -0.008894401 0.007074487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286460 -0.000737846 -0.000387443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006684081 -0.000222317 0.011491298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001305747 -0.000268015 0.001632337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645373 -0.004818203 -0.000011574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112688 0.001013557 -0.000359967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002898527 0.004064823 -0.002444429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002094807 -0.000125249 -0.000942814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544699 0.000106492 0.000876457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002763381 -0.004680561 -0.001947349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004987999 0.001186620 0.006843123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142454 0.000087442 0.000354290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480254 -0.000216130 -0.000611099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001294458 0.003236036 0.000249996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980610 0.005388890 -0.004359369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038935 0.000151942 0.000204375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002408998 0.003638446 -0.007052569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303776 -0.007083029 0.008149911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591654 -0.003363148 -0.003180744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987838 -0.005851465 0.002904419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009470489 -0.009161245 -0.001733563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003226349 0.001473143 -0.012329910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312312 0.005053133 0.016121443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811663 -0.006847100 0.000850801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893407 -0.003807710 0.002527814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085131 -0.005085862 0.005996553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006305551 -0.008235700 -0.011429768</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056959176</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009169613</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">-1154.72335975342</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339935538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039601961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339922721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000128169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339951165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339952223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339953236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339953293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339953288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72339953287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1154.72339953</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">1.149018340297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.566782094232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.826765412953e+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=      310680 IEndB=      310680 NGot=   939524096 MDV=   939326467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326467 LenY=   939229926</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="310">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="310">-18.826997 -18.806491 -18.762565 -18.759512 -18.758714 -10.025104 -9.961882 -9.953347 -9.952160 -9.950417 -9.946971 -9.920582 -9.916672 -9.914539 -9.911692 -9.908433 -9.907034 -9.906009 -9.901396 -9.899541 -9.889783 -9.887657 -9.885016 -9.884272 -9.877292 -1.013348 -1.005969 -0.929786 -0.928265 -0.927676 -0.777651 -0.750666 -0.736187 -0.707527 -0.695082 -0.685789 -0.675336 -0.662982 -0.641672 -0.617830 -0.615475 -0.581780 -0.563877 -0.551135 -0.539132 -0.529557 -0.516546 -0.509641 -0.486786 -0.474473 -0.466269 -0.455219 -0.447250 -0.438139 -0.425340 -0.421869 -0.414809 -0.412973 -0.405235 -0.397205 -0.394870 -0.389873 -0.385579 -0.383045 -0.377023 -0.367700 -0.366064 -0.361622 -0.357519 -0.350561 -0.345830 -0.343152 -0.334357 -0.325989 -0.324973 -0.322128 -0.317438 -0.315059 -0.309906 -0.307867 -0.305626 -0.299629 -0.294553 -0.280568 -0.279136 -0.274975 -0.262771 -0.256947 -0.255002 -0.249653 -0.240768 -0.225667 -0.221606 -0.217121 -0.204993 -0.045091 -0.033109 0.019948 0.027841 0.035713 0.042252 0.057828 0.070088 0.073331 0.078400 0.081476 0.088890 0.094847 0.104201 0.105096 0.107790 0.114802 0.120034 0.120748 0.126828 0.126988 0.134068 0.138458 0.140910 0.143391 0.148352 0.153302 0.155205 0.158382 0.162139 0.167296 0.169562 0.170963 0.173159 0.174462 0.175895 0.185215 0.187434 0.193121 0.195903 0.198922 0.205630 0.207941 0.212108 0.219174 0.222383 0.223326 0.228830 0.232536 0.236416 0.240129 0.245790 0.249149 0.254697 0.256815 0.259864 0.267512 0.268907 0.277272 0.285554 0.285894 0.294145 0.295730 0.298386 0.305894 0.314367 0.318676 0.326750 0.331692 0.337596 0.343072 0.343840 0.354985 0.360682 0.364195 0.367885 0.378940 0.386777 0.392308 0.397531 0.399778 0.406252 0.411634 0.418113 0.435674 0.440647 0.444937 0.451320 0.452373 0.458268 0.464548 0.470635 0.477320 0.480882 0.485698 0.498122 0.500302 0.507382 0.513269 0.521615 0.524386 0.540502 0.543021 0.557160 0.565694 0.577690 0.592074 0.601649 0.602387 0.618010 0.630538 0.638063 0.651321 0.653559 0.668635 0.681969 0.698603 0.708746 0.722267 0.734894 0.740071 0.760192 0.774663 0.787528 0.802285 0.817597 0.829359 0.831122 0.846578 0.859601 0.864651 0.873566 0.880828 0.884596 0.888123 0.907115 0.916769 0.924432 0.938743 0.947043 0.948870 0.969486 0.980188 0.985753 1.002565 1.015672 1.020655 1.039437 1.042513 1.049163 1.060913 1.066286 1.081573 1.085996 1.098026 1.103886 1.130609 1.140852 1.143546 1.145042 1.156346 1.165954 1.182362 1.195075 1.204237 1.212983 1.218915 1.223091 1.236651 1.262833 1.277731 1.294740 1.302020 1.327786 1.341289 1.350736 1.374091 1.385960 1.411165 1.417629 1.461004 1.503457 1.517817 1.539027 1.572949 1.670080 1.718338 1.741165 1.778525 1.850547 22.376555 22.419586 22.463514 22.501066 22.510235 22.556912 22.582457 22.604513 22.612528 22.646042 22.669413 22.677109 22.682406 22.693115 22.698472 22.714106 22.719160 22.731544 22.742808 22.775547 41.469096 41.523887 41.531559 41.573912 41.594160</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="310">29.116555 29.115875 29.118017 29.117203 29.116571 15.955978 15.961003 15.956737 15.958434 15.958981 15.955673 15.959302 15.955185 15.955796 15.956828 15.954684 15.956643 15.957394 15.955883 15.955953 15.957478 15.954934 15.957758 15.956270 15.956253 2.499983 2.483836 2.486849 2.502530 2.816555 1.402899 1.569299 1.480446 1.501133 1.580724 1.415041 1.729690 1.604940 1.559483 1.380553 1.511705 1.485418 1.492847 1.386971 1.455094 1.571191 1.445195 1.530517 1.637013 1.404782 1.300309 1.280552 1.266877 1.284559 1.243521 1.165588 1.129023 1.416351 1.819555 1.424587 1.392038 1.302635 1.339342 1.286823 1.372471 1.280669 1.285897 1.243424 1.256623 1.273233 1.261272 1.313939 1.330852 1.724373 1.515998 1.434137 1.485322 1.422407 1.523161 1.546621 1.581388 1.836303 1.371475 1.590916 1.367805 1.470808 1.751031 1.677745 1.870965 1.765609 1.654759 2.373258 2.225803 2.077410 1.315652 2.266367 1.800512 1.504481 1.464326 1.615631 1.757596 1.251117 1.464703 1.344285 1.556895 1.519671 1.226682 1.353854 1.174628 1.226968 1.260936 1.163577 1.192406 1.277438 1.195621 1.545930 1.593807 1.580842 1.562393 1.342180 1.380099 1.509333 1.459055 1.287681 1.287266 1.426691 1.434782 1.330230 1.200750 1.443269 1.396107 1.470948 1.294431 1.507058 1.387575 1.628516 1.376628 1.436264 1.656954 1.348500 1.717153 1.442373 1.449161 1.212546 1.698346 1.546470 1.474855 1.715642 1.656129 1.359885 1.616259 1.532839 1.352909 1.533297 1.596227 1.799663 1.559799 1.627219 1.557120 1.638959 1.976248 1.552981 1.984909 1.684617 1.697293 1.736559 1.742158 1.875666 1.787313 1.796555 1.964373 2.252369 2.071728 2.199209 2.493823 1.966210 2.102476 1.870721 2.206500 2.354153 2.392741 1.928432 1.870062 2.256302 2.127098 2.038509 2.384847 1.932883 2.310671 2.180516 2.162597 2.323014 2.066323 2.142494 2.120577 2.275281 2.131076 2.141285 2.099133 1.950752 2.287272 2.128699 2.257328 2.137102 2.006768 2.122957 2.084819 2.648878 2.506415 2.256194 2.306625 2.299677 2.287654 2.480465 2.220172 2.204119 2.401619 2.447977 2.537988 2.558932 2.730617 2.633615 2.603504 2.784124 2.711075 2.740402 2.896819 2.901923 2.709733 2.721083 2.790559 2.729132 2.854881 2.832470 2.941064 2.835856 2.968767 2.934207 2.928809 2.963722 2.887465 2.839507 2.842504 2.764305 2.809634 2.783491 2.905854 2.846996 2.739319 2.740407 2.760491 2.726731 2.764865 2.708554 2.792016 2.843677 2.885374 2.751242 2.804244 2.778615 2.831876 2.787622 2.843959 2.984515 3.021958 2.830450 2.931018 2.841802 2.894292 2.975087 2.893005 2.886854 2.909628 3.008575 2.948737 3.308405 3.103459 3.148839 3.461374 3.221544 5.145191 5.046173 4.999822 5.346835 5.166176 57.405600 57.411407 57.401847 57.411752 57.391795 57.415647 57.410818 57.401292 57.406792 57.397091 57.394983 57.392778 57.399623 57.377725 57.386792 57.397365 57.385600 57.390699 57.400071 57.402895 105.848980 105.846857 105.846901 105.839061 105.842467</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.149018340298D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15895.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 14:17:52 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="310">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="310">1.13227 0.85945 0.93558 0.94328 1.33425 1.15216 0.98027 0.51438 0.39903 0.21300 1.13227 0.85951 0.94032 0.90480 1.21347 1.15423 1.10040 0.42955 0.34486 0.34564 1.13233 0.85932 0.94574 0.88588 1.22303 1.00093 1.21997 0.42299 0.16346 0.42202 1.13242 0.85921 0.97061 0.83794 1.07343 1.27647 1.06987 0.33421 0.39711 0.25187 1.13240 0.85930 0.96168 0.87069 1.19786 1.17544 1.05052 0.38727 0.36223 0.19899 1.17434 0.81377 0.71250 0.58645 0.85801 0.86675 0.85746 -0.08092 -0.08178 -0.02697 1.17432 0.81389 0.71550 0.65659 0.86230 0.88927 0.87133 0.03820 0.12370 0.11015 1.17449 0.81374 0.73024 0.58728 0.88130 0.85388 0.76378 -0.06292 -0.00770 -0.04147 1.17429 0.81399 0.71763 0.60680 0.91119 0.86276 0.85436 0.11712 0.00401 0.04706 1.17441 0.81395 0.73815 0.56117 0.90824 0.88899 0.75681 0.15491 0.14196 0.04285 1.17425 0.81405 0.71680 0.65099 0.86591 0.88896 0.91771 0.04883 0.12240 0.23219 1.17424 0.81393 0.71500 0.66358 0.87772 0.84796 0.92461 0.01793 0.03453 0.09116 1.17426 0.81409 0.72059 0.65422 0.87067 0.91331 0.89240 0.11416 0.20166 0.16619 1.17425 0.81420 0.71818 0.64589 0.87514 0.91411 0.88247 0.10356 0.20519 0.13357 1.17425 0.81421 0.71931 0.65104 0.89665 0.89537 0.88000 0.17094 0.16764 0.10277 1.17418 0.81411 0.71860 0.75806 0.93603 0.89838 0.89837 0.28002 0.18504 0.19909 1.17427 0.81401 0.72019 0.67396 0.85446 0.89244 0.92401 0.05455 0.16289 0.29555 1.17419 0.81425 0.72253 0.70705 0.91350 0.87590 0.93920 0.20891 0.17062 0.23135 1.17459 0.81366 0.80484 0.26635 0.74905 0.89503 0.81646 0.14417 0.08198 0.10764 1.17420 0.81412 0.71645 0.69474 0.86127 0.89238 0.93995 0.07390 0.11601 0.26876 1.17433 0.81400 0.75359 0.37389 0.86871 0.86238 0.88628 0.02220 0.01822 -0.20762 1.17430 0.81413 0.74980 0.51605 0.86415 0.85856 0.93353 0.17613 0.14252 0.19767 1.17438 0.81410 0.76337 0.52177 0.82274 0.79693 0.95667 0.16491 0.16060 0.19527 1.17432 0.81428 0.75198 0.66627 0.98507 0.70943 0.95703 0.19783 0.07573 0.17878 1.17443 0.81417 0.77428 0.44487 0.90777 0.92371 0.73052 0.17756 0.19207 0.04929 0.51140 0.22379 0.51284 0.28871 0.51727 0.21899 0.51805 0.29315 0.51370 0.27378 0.49521 0.22671 0.51120 0.26337 0.51643 0.28058 0.51532 0.27803 0.51314 0.25912 0.51143 0.26358 0.51575 0.26560 0.51708 0.25259 0.51942 0.28158 0.51265 0.22281 0.51687 0.25550 0.51633 0.22198 0.52045 0.27603 0.50701 0.22858 0.51627 0.27206 0.49518 0.18492 0.50711 0.26010 0.51125 0.28012 0.49477 0.17698 0.51898 0.21269 0.52288 0.19509 0.51576 0.25341 0.51148 0.24295 0.51582 0.25353 0.52056 0.21264</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O C C C C C C C C C C C C C C C C C C C C 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="55">-0.458237 -0.431125 -0.285029 -0.231373 -0.203795 0.332670 -0.210311 0.217866 -0.124831 -0.195988 -0.465955 -0.157678 -0.487494 -0.456764 -0.456467 -0.844279 -0.503716 -0.772841 0.153236 -0.564651 0.417015 -0.416355 -0.364012 -0.506039 -0.176400 0.240473 0.250660 0.249791 0.224297 0.209471 0.277974 0.223114 0.196490 0.204356 0.230443 0.231049 0.211502 0.240609 0.195031 0.257965 0.216149 0.243379 0.203034 0.267393 0.215200 0.321497 0.236262 0.216772 0.325886 0.256634 0.275047 0.228532 0.244382 0.239457 0.259704</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.33498342e-01 -5.73350048e-01 -3.07540952e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3560 -1.4573 -0.7817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1386</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.7799 -144.0787 -151.8360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1545 -2.5053 6.8294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.8817 12.8195 5.0622 -2.1545 -2.5053 6.8294</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.1548 -83.6023 18.0402 6.4865 28.7056 -19.7403 40.0129 -15.1723 -31.5526 -5.2908</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8872.8169 -2995.4656 -1458.4130 24.5020 -16.4283 108.7740 25.3936 -66.8260 83.6752 -1812.2633 -1664.7469 -824.2219 208.8734 -40.1768 60.0478</array>
                  </list>
               </property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,24,14,15,20,22,11,17,25,13,23,9,21,12,10,7,19,6,8,2,4,1,3,5/CRV:7.3,10.3,12.3,14.3,18.3,22.1/rA:55OOOO1OCCCCCCCCCCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s2s7;s6;s7;s9s10;s11;s12s14;s6;s8;s9;s3s4s12;s17;s20;s21;s5s21;s3;s5s22;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s1;s20;s20;s2;s22;s23;s24;s24;s24;s25;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H30O5)]</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="0.89968"
                        y3="1.9883"
                        z3="1.77582"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.02013"
                        y3="0.72523"
                        z3="-2.9920"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.24043"
                        y3="-2.70645"
                        z3="-0.65202"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.90115"
                        y3="-2.25689"
                        z3="0.90911"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.8801"
                        y3="-1.53886"
                        z3="0.68842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.94686"
                        y3="0.57215"
                        z3="0.76764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.54046"
                        y3="0.11286"
                        z3="-0.61963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47836"
                        y3="1.27332"
                        z3="0.54219"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4952"
                        y3="2.37844"
                        z3="-0.56815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49004"
                        y3="1.22785"
                        z3="-1.70257"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94279"
                        y3="1.54599"
                        z3="1.48171"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.01269"
                        y3="-0.41982"
                        z3="-0.51818"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.07462"
                        y3="1.79847"
                        z3="-1.88626"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.37862"
                        y3="0.98161"
                        z3="1.6088"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.95077"
                        y3="0.54981"
                        z3="0.2407"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.76703"
                        y3="-0.67408"
                        z3="1.6899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5722"
                        y3="0.19033"
                        z3="0.24225"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.14269"
                        y3="3.74815"
                        z3="-0.21318"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.11815"
                        y3="-1.84087"
                        z3="0.02318"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.98615"
                        y3="0.73814"
                        z3="-0.09666"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.05074"
                        y3="-0.33062"
                        z3="-0.0016"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.18263"
                        y3="-1.51634"
                        z3="-0.83792"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.09665"
                        y3="-0.38658"
                        z3="0.9049"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.30139"
                        y3="-4.12669"
                        z3="-0.23389"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.29042"
                        y3="-2.21472"
                        z3="-0.39458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.92065"
                        y3="-0.72525"
                        z3="-1.00231"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.56393"
                        y3="2.60546"
                        z3="-0.73278"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.19396"
                        y3="2.04076"
                        z3="-1.45818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.99271"
                        y3="2.50258"
                        z3="0.93676"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.54389"
                        y3="1.79277"
                        z3="2.48332"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.35508"
                        y3="-0.49314"
                        z3="-1.57388"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.10566"
                        y3="2.58545"
                        z3="-2.66283"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.58638"
                        y3="0.9921"
                        z3="-2.27066"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.02948"
                        y3="1.76236"
                        z3="2.04818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.41431"
                        y3="0.12545"
                        z3="2.30721"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.93675"
                        y3="0.07093"
                        z3="0.37813"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.11112"
                        y3="1.44526"
                        z3="-0.39063"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.24964"
                        y3="-1.50422"
                        z3="1.17975"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.19014"
                        y3="-0.42071"
                        z3="2.6027"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.73802"
                        y3="-1.05742"
                        z3="2.04079"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.23629"
                        y3="-0.48461"
                        z3="-0.56837"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.67713"
                        y3="-0.44669"
                        z3="1.1402"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.23481"
                        y3="3.77973"
                        z3="-0.36831"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.0708"
                        y3="4.0114"
                        z3="0.83513"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.29584"
                        y3="4.52822"
                        z3="-0.86352"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.98645"
                        y3="1.32259"
                        z3="2.50545"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.2201"
                        y3="1.56619"
                        z3="0.5985"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.99531"
                        y3="1.16138"
                        z3="-1.11988"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.40461"
                        y3="0.02138"
                        z3="-3.32518"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.53489"
                        y3="-1.80122"
                        z3="-1.66599"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.42636"
                        y3="0.25815"
                        z3="1.71475"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.55268"
                        y3="-4.63702"
                        z3="-0.8563"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.31075"
                        y3="-4.53462"
                        z3="-0.41073"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.05976"
                        y3="-4.22065"
                        z3="0.83857"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.78274"
                        y3="-3.13422"
                        z3="-0.69746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 20 H 30 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2109999999998</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/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,24,14,15,20,22,11,17,25,13,23,9,21,12,10,7,19,6,8,2,4,1,3,5/CRV:7.3,10.3,12.3,14.3,18.3,22.1/rA:55OOOO1OCCCCCCCCCCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s2s7;s6;s7;s9s10;s11;s12s14;s6;s8;s9;s3s4s12;s17;s20;s21;s5s21;s3;s5s22;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s1;s20;s20;s2;s22;s23;s24;s24;s24;s25;/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-29279.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=000200146-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">000200146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="55">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000364 0.000051 0.052157 0.013536</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.596416e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2436.2749500175</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H30O5</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="0.951078"
                                 y3="-1.997328"
                                 z3="-1.761747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.026432"
                                 y3="-0.6942"
                                 z3="2.959375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.113496"
                                 y3="2.759065"
                                 z3="0.642517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.754908"
                                 y3="2.363982"
                                 z3="-0.953391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.998626"
                                 y3="1.391966"
                                 z3="-0.552263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.877517"
                                 y3="-0.54137"
                                 z3="-0.777845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.485677"
                                 y3="-0.077079"
                                 z3="0.601418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.524626"
                                 y3="-1.280754"
                                 z3="-0.530808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.491737"
                                 y3="-2.394038"
                                 z3="0.57098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.48474"
                                 y3="-1.200895"
                                 z3="1.676382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.884225"
                                 y3="-1.483913"
                                 z3="-1.518322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.941519"
                                 y3="0.494186"
                                 z3="0.476149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.088232"
                                 y3="-1.809205"
                                 z3="1.882502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.302377"
                                 y3="-0.88172"
                                 z3="-1.668292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.889437"
                                 y3="-0.445312"
                                 z3="-0.307995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.648045"
                                 y3="0.706515"
                                 z3="-1.686758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.639952"
                                 y3="-0.228603"
                                 z3="-0.201663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.174188"
                                 y3="-3.744183"
                                 z3="0.193244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.000019"
                                 y3="1.921405"
                                 z3="-0.056007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.032588"
                                 y3="-0.815216"
                                 z3="0.159795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.125915"
                                 y3="0.226361"
                                 z3="0.093358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.272116"
                                 y3="1.402116"
                                 z3="0.941278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.190143"
                                 y3="0.261917"
                                 z3="-0.79261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.129917"
                                 y3="4.183426"
                                 z3="0.234405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.405787"
                                 y3="2.074884"
                                 z3="0.524568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.852022"
                                 y3="0.741924"
                                 z3="1.002359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.550913"
                                 y3="-2.649782"
                                 z3="0.754135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.204474"
                                 y3="-1.99354"
                                 z3="1.412299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.969156"
                                 y3="-2.442863"
                                 z3="-0.981913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.472611"
                                 y3="-1.73357"
                                 z3="-2.514066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.302146"
                                 y3="0.568586"
                                 z3="1.525676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.154399"
                                 y3="-2.60079"
                                 z3="2.652164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.58575"
                                 y3="-1.023019"
                                 z3="2.285691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.964503"
                                 y3="-1.642159"
                                 z3="-2.126072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.302629"
                                 y3="-0.019831"
                                 z3="-2.360553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.85997"
                                 y3="0.059867"
                                 z3="-0.460412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.084837"
                                 y3="-1.340921"
                                 z3="0.313153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.119404"
                                 y3="1.519255"
                                 z3="-1.160383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.060413"
                                 y3="0.445012"
                                 z3="-2.590371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.601948"
                                 y3="1.117363"
                                 z3="-2.05305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.305969"
                                 y3="0.448839"
                                 z3="0.607671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.778448"
                                 y3="0.412047"
                                 z3="-1.092449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.269533"
                                 y3="-3.748679"
                                 z3="0.327322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.052582"
                                 y3="-4.005174"
                                 z3="-0.85284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.23158"
                                 y3="-4.540055"
                                 z3="0.845701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.068929"
                                 y3="-1.328752"
                                 z3="-2.484375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.258514"
                                 y3="-1.643919"
                                 z3="-0.537234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.011207"
                                 y3="-1.246033"
                                 z3="1.179665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.399554"
                                 y3="-0.008945"
                                 z3="3.309702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.61611"
                                 y3="1.697562"
                                 z3="1.759075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.51869"
                                 y3="-0.38517"
                                 z3="-1.601052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.380448"
                                 y3="4.669674"
                                 z3="0.874916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.131678"
                                 y3="4.615982"
                                 z3="0.395198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.865383"
                                 y3="4.278966"
                                 z3="-0.832494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.915648"
                                 y3="2.979122"
                                 z3="0.843937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 30 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,24,14,15,20,22,11,17,25,13,23,9,21,12,10,7,19,6,8,2,4,1,3,5/CRV:7.3,10.3,12.3,14.3,18.3,22.1/rA:55OOOO1OCCCCCCCCCCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s2s7;s6;s7;s9s10;s11;s12s14;s6;s8;s9;s3s4s12;s17;s20;s21;s5s21;s3;s5s22;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s1;s20;s20;s2;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2977001 0.1396424 0.1177302</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= 22155 NPrTT= 111300 LenC2= 19454 LenP2D= 60339.</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= 310 RedAO= T EigKep= 1.04D-03 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 297 297 298 300 301 MxSgAt= 55 MxSgA2= 55.</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">-1154.19662611290</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.21513864958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018512536680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.55491066065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339772011065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.33132125658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.223589404069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.69625033757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364929080990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.71943199419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023181656619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72216025669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002728262505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72265625063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000495993940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72267316549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016914853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72330461296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000631447471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72331020423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005591267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72330854694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001657290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72331124542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002698488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72331147578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72331148986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72331149036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72331149054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.72331149051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1154.72331149</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.149018715229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.566782430939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.826765454202e+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=      311200 IEndB=      311200 NGot=   939524096 MDV=   939325947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939325947 LenY=   939229406</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 939523232 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.46D+02 5.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.04D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.00D-01 6.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.92D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.14D-08 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.69D-12 9.52D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.55D-15 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 751 with 168 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 219.21 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">240.275 11.073 224.844 -1.545 6.871 192.497</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">376.179 23.217 368.905 -10.251 17.551 362.984</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">PT12654.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 15:11:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.82700 -18.80649 -18.76257 -18.75951 -18.75872 -10.02511 -9.96187 -9.95335 -9.95216 -9.95042 -9.94697 -9.92057 -9.91667 -9.91454 -9.91168 -9.90843 -9.90703 -9.90600 -9.90140 -9.89954 -9.88978 -9.88766 -9.88502 -9.88427 -9.87729 -1.01335 -1.00597 -0.92979 -0.92827 -0.92768 -0.77765 -0.75066 -0.73618 -0.70753 -0.69508 -0.68579 -0.67534 -0.66298 -0.64167 -0.61783 -0.61547 -0.58178 -0.56388 -0.55114 -0.53913 -0.52956 -0.51654 -0.50964 -0.48679 -0.47447 -0.46627 -0.45521 -0.44725 -0.43814 -0.42534 -0.42187 -0.41481 -0.41297 -0.40524 -0.39720 -0.39487 -0.38987 -0.38558 -0.38305 -0.37702 -0.36770 -0.36606 -0.36162 -0.35752 -0.35056 -0.34583 -0.34315 -0.33436 -0.32599 -0.32497 -0.32213 -0.31744 -0.31506 -0.30991 -0.30787 -0.30563 -0.29963 -0.29455 -0.28057 -0.27914 -0.27498 -0.26277 -0.25695 -0.25500 -0.24965 -0.24077 -0.22567 -0.22161 -0.21712 -0.20499</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.04510 -0.03311 0.01995 0.02784 0.03571 0.04225 0.05784 0.07009 0.07333 0.07840 0.08147 0.08889 0.09485 0.10420 0.10510 0.10780 0.11480 0.12003 0.12075 0.12683 0.12698 0.13407 0.13846 0.14091 0.14339 0.14835 0.15330 0.15520 0.15838 0.16213 0.16729 0.16957 0.17096 0.17316 0.17446 0.17589 0.18521 0.18743 0.19312 0.19590 0.19892 0.20563 0.20794 0.21211 0.21916 0.22238 0.22332 0.22883 0.23253 0.23642 0.24012 0.24579 0.24914 0.25469 0.25681 0.25987 0.26751 0.26891 0.27727 0.28555 0.28589 0.29414 0.29573 0.29838 0.30589 0.31437 0.31868 0.32675 0.33169 0.33760 0.34307 0.34383 0.35499 0.36068 0.36420 0.36789 0.37894 0.38678 0.39231 0.39753 0.39978 0.40625 0.41163 0.41811 0.43567 0.44065 0.44494 0.45133 0.45237 0.45829 0.46456 0.47064 0.47733 0.48089 0.48570 0.49812 0.50031 0.50740 0.51327 0.52162 0.52438 0.54050 0.54302 0.55716 0.56568 0.57768 0.59208 0.60164 0.60239 0.61802 0.63054 0.63806 0.65133 0.65357 0.66864 0.68198 0.69861 0.70876 0.72227 0.73490 0.74009 0.76019 0.77466 0.78753 0.80229 0.81760 0.82936 0.83113 0.84658 0.85960 0.86466 0.87357 0.88083 0.88461 0.88812 0.90713 0.91677 0.92444 0.93874 0.94705 0.94887 0.96949 0.98019 0.98576 1.00257 1.01568 1.02066 1.03944 1.04252 1.04916 1.06092 1.06630 1.08157 1.08600 1.09803 1.10389 1.13061 1.14085 1.14355 1.14504 1.15635 1.16595 1.18237 1.19508 1.20423 1.21298 1.21892 1.22309 1.23665 1.26284 1.27773 1.29474 1.30202 1.32779 1.34130 1.35074 1.37409 1.38596 1.41118 1.41763 1.46100 1.50346 1.51782 1.53903 1.57295 1.67007 1.71834 1.74116 1.77852 1.85055 22.37656 22.41959 22.46352 22.50107 22.51023 22.55691 22.58246 22.60451 22.61253 22.64604 22.66942 22.67711 22.68241 22.69312 22.69847 22.71411 22.71916 22.73155 22.74281 22.77555 41.46910 41.52389 41.53156 41.57391 41.59416</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O C C C C C C C C C C C C C C C C C C C C 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="55">-0.458239 -0.431125 -0.285007 -0.231354 -0.203795 0.333132 -0.210371 0.217985 -0.124550 -0.196006 -0.466144 -0.157667 -0.487683 -0.456691 -0.456388 -0.844503 -0.504061 -0.772915 0.153145 -0.564570 0.417051 -0.416378 -0.364014 -0.506073 -0.176409 0.240491 0.250598 0.249763 0.224290 0.209475 0.277985 0.223131 0.196522 0.204341 0.230415 0.231032 0.211468 0.240661 0.195047 0.257986 0.216196 0.243445 0.203031 0.267389 0.215197 0.321500 0.236257 0.216757 0.325892 0.256637 0.275034 0.228540 0.244384 0.239467 0.259702</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.136739 -0.105234 -0.285007 -0.231354 -0.203795 0.333132 0.030120 0.217985 0.126048 0.053756 -0.032379 0.120318 -0.068030 -0.021935 -0.013888 -0.150809 -0.044419 -0.087298 0.153145 -0.111556 0.417051 -0.159741 -0.088980 0.206318 0.083293</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">5.41906604e-01 5.57076530e-01 3.22070737e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.40274512e+02 1.10725005e+01 2.24843868e+02 -1.54512912e+00 6.87139542e+00 1.92496697e+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">-8.4334 -0.0009 -0.0006 0.0001 4.1682 10.2580 26.2422 29.1108 37.6606</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">26.1876 29.0766 37.6437 46.3104 70.3271 79.3104 84.9548 100.8716 112.0470 128.0663 157.8989 169.0597 174.7283 191.7141 200.0684 229.8187 238.5073 248.2827 265.0648 273.8448 287.3760 299.4427 309.4065 317.0380 323.3990 326.4265 339.8579 353.1881 354.6895 380.6690 396.5042 403.1945 422.0094 429.6110 453.8581 466.2441 509.1479 526.5909 563.0630 583.7212 588.2424 621.6282 632.1505 653.0666 683.5911 715.4131 730.6405 733.5109 769.7979 778.5835 783.3435 797.6210 841.5139 848.8658 855.0115 856.8314 873.9445 884.5601 901.8883 921.0694 923.2128 944.6352 955.4653 966.9270 967.3313 975.4702 988.5095 993.4132 1005.1319 1030.0618 1032.8406 1035.2681 1046.2417 1053.3849 1061.0130 1089.6128 1100.8408 1107.9770 1113.9286 1118.9524 1132.6933 1133.7123 1145.2138 1147.8885 1151.9053 1162.7642 1165.2897 1178.2458 1205.5116 1214.6315 1229.2622 1232.8497 1242.9035 1256.1516 1262.4966 1267.8015 1279.3528 1290.4430 1307.6025 1309.5795 1325.2400 1330.4762 1334.7512 1347.7410 1349.1719 1349.6878 1355.2849 1358.3660 1369.7289 1371.8576 1384.6374 1387.4316 1399.8914 1421.9614 1451.1767 1457.4956 1460.8971 1464.9912 1465.8790 1472.5634 1475.5372 1477.1316 1484.0867 1488.1631 1490.4915 1492.5277 1509.2139 1585.7434 1630.4237 2953.2467 2959.3133 2967.0759 2969.7328 2979.2656 2986.6908 2989.9368 2990.1028 2996.0459 3001.6811 3012.8858 3015.3395 3032.7196 3037.5127 3041.7267 3056.0864 3058.6909 3062.9001 3065.0500 3069.1187 3088.2633 3099.5907 3102.7478 3109.0775 3144.0969 3211.1303 3253.1861 3267.1163 3534.8457 3550.5921</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">4.6044 4.4064 5.5109 4.8795 4.2557 4.1776 3.7880 1.9100 1.6436 2.8541 3.7589 3.4607 2.7829 2.3599 4.2415 2.6690 2.1811 2.9747 1.5116 3.0704 1.6376 2.0332 1.9646 1.6693 2.3909 1.7926 2.7569 1.8657 3.0036 3.5235 3.3068 3.2967 2.6663 3.3520 3.4064 2.9534 2.8544 3.1894 3.8937 3.9279 3.9062 3.7944 2.8680 3.5446 2.8676 1.3757 2.6564 2.7096 1.4378 2.0410 2.4963 2.4488 2.9931 5.7943 1.4295 1.7635 2.0715 2.4757 2.9481 2.3140 2.8837 2.0560 2.2384 2.1867 2.8274 2.5964 3.1496 2.4623 2.1940 1.8606 2.8953 2.0689 3.0270 2.1618 1.9264 2.0766 1.6926 2.4305 1.2686 1.4686 1.8971 2.1003 2.0363 1.9698 1.7211 1.7063 2.0820 1.4106 1.4985 1.4026 1.3964 2.0996 1.6884 1.5452 1.3778 1.5894 1.2621 1.4127 1.3689 1.3399 1.5304 1.4035 1.4122 1.3988 1.4344 1.4422 1.4139 1.4740 1.2367 1.2611 3.0357 1.2162 1.1955 1.1780 1.0502 1.0826 1.0840 1.0581 1.0647 1.0687 2.1632 1.4277 1.1057 1.0761 1.0630 1.0534 1.0564 6.0839 9.3337 1.0796 1.0656 1.0463 1.0811 1.0610 1.0393 1.0592 1.0618 1.0649 1.0295 1.0662 1.0820 1.0970 1.0925 1.0983 1.1021 1.0987 1.0875 1.0897 1.0963 1.0936 1.0982 1.1043 1.0989 1.1048 1.0935 1.0988 1.1073 1.0657 1.0650</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0019 0.0022 0.0046 0.0062 0.0124 0.0155 0.0161 0.0115 0.0122 0.0276 0.0552 0.0583 0.0501 0.0511 0.1000 0.0831 0.0731 0.1080 0.0626 0.1357 0.0797 0.1074 0.1108 0.0989 0.1473 0.1125 0.1876 0.1371 0.2226 0.3008 0.3063 0.3158 0.2798 0.3645 0.4134 0.3783 0.4360 0.5211 0.7273 0.7885 0.7964 0.8639 0.6752 0.8907 0.7895 0.4149 0.8355 0.8589 0.5020 0.7289 0.9025 0.9179 1.2488 2.4600 0.6157 0.7628 0.9322 1.1413 1.4129 1.1567 1.4481 1.0810 1.2040 1.2046 1.5588 1.4556 1.8133 1.4317 1.3060 1.1631 1.8198 1.3065 1.9522 1.4133 1.2777 1.4526 1.2085 1.7580 0.9274 1.0834 1.4341 1.5905 1.5735 1.5293 1.3455 1.3592 1.6657 1.1538 1.2831 1.2192 1.2432 1.8802 1.5367 1.4366 1.2939 1.5052 1.2171 1.3861 1.3790 1.3539 1.5836 1.4638 1.4823 1.4970 1.5384 1.5479 1.5301 1.6024 1.3671 1.3984 3.4292 1.3793 1.3803 1.4033 1.3030 1.3550 1.3631 1.3380 1.3479 1.3654 2.7750 1.8353 1.4349 1.4042 1.3913 1.3826 1.4177 9.0136 14.6185 5.5477 5.4985 5.4269 5.6177 5.5488 5.4624 5.5790 5.5932 5.6317 5.4651 5.7025 5.7964 5.9448 5.9388 5.9871 6.0648 6.0561 6.0110 6.0316 6.0842 6.1453 6.2162 6.2637 6.2583 6.4349 6.6431 6.8516 6.9636 7.8454 7.9101</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">0.3152 0.5571 0.2103 0.6882 0.6259 0.1227 0.0626 1.2715 0.4153 1.3673 0.7978 5.0226 3.1535 0.8032 2.6865 2.2939 0.2264 5.4446 10.4010 2.1777 9.6608 10.2662 37.8871 29.6862 19.9479 49.3231 18.5486 100.1402 2.4597 23.0260 7.6544 3.2785 4.3292 3.4350 9.0970 18.4239 2.2379 6.2324 8.5706 4.1071 14.9087 1.4943 15.8232 1.2869 2.1997 4.1045 12.3147 32.3252 9.1819 32.2401 15.6013 13.0792 4.3632 23.8150 2.0765 10.1879 29.0593 26.2724 6.4974 8.4215 49.0614 23.6010 16.4111 23.1828 24.1485 6.9179 22.6377 10.5892 14.2884 11.8563 10.9797 27.2674 39.0542 0.2998 2.4208 5.2916 49.5035 60.3328 1.3041 78.4984 6.5273 63.7218 25.1063 1.9150 4.0586 22.5507 31.3188 17.1736 7.7983 6.5146 4.9149 20.8748 1.9103 5.5128 10.8330 5.0301 6.2676 10.6955 25.9731 6.0056 4.4970 0.2547 13.9204 2.0790 0.6484 3.4312 7.1289 8.8780 19.9822 12.9307 2.3700 38.5232 12.0524 17.2261 12.2914 5.5598 17.3757 10.4531 3.0578 17.3609 10.7261 8.1287 9.5669 30.5712 4.3017 8.2810 13.1937 4.4086 150.6539 28.5084 29.2762 32.4110 26.1115 14.0133 46.1950 15.3474 28.7062 29.4537 35.4666 36.7481 19.2850 8.0035 22.5522 33.2683 31.3061 11.1195 12.6332 71.3272 59.0285 34.6767 19.0580 27.5385 13.9267 15.0978 1.6688 0.3380 0.5307 5.4285 2.6612</array>
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                        x3="-0.767029"
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                        id="a17"
                        x3="1.572198"
                        y3="0.190331"
                        z3="0.242251"/>
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                        x3="-0.142693"
                        y3="3.748152"
                        z3="-0.213177"/>
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                        id="a19"
                        x3="-3.118146"
                        y3="-1.840869"
                        z3="0.023183"/>
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                        id="a20"
                        x3="2.986145"
                        y3="0.73814"
                        z3="-0.096658"/>
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                        id="a21"
                        x3="4.050743"
                        y3="-0.330623"
                        z3="-0.001595"/>
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                        id="a22"
                        x3="4.182633"
                        y3="-1.516335"
                        z3="-0.837919"/>
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                        id="a23"
                        x3="5.096649"
                        y3="-0.386578"
                        z3="0.9049"/>
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                        id="a24"
                        x3="-2.301391"
                        y3="-4.126691"
                        z3="-0.233885"/>
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                        x3="5.290416"
                        y3="-2.214721"
                        z3="-0.394582"/>
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                        y3="-0.725251"
                        z3="-1.002308"/>
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                        x3="1.563925"
                        y3="2.605456"
                        z3="-0.732781"/>
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                        x3="-2.193957"
                        y3="2.04076"
                        z3="-1.458182"/>
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                        id="a29"
                        x3="-1.992706"
                        y3="2.502584"
                        z3="0.936757"/>
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                        x3="-1.543887"
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                        z3="2.483323"/>
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                        x3="-3.355083"
                        y3="-0.493136"
                        z3="-1.573876"/>
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                        id="a32"
                        x3="-0.105664"
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                        z3="-2.662826"/>
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                        x3="0.58638"
                        y3="0.992102"
                        z3="-2.270655"/>
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                        x3="-0.190137"
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                        id="a40"
                        x3="-1.738022"
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                        id="a41"
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                        id="a42"
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                        id="a44"
                        x3="0.070799"
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                        id="a45"
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                        z3="-0.863524"/>
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                        id="a46"
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                        id="a47"
                        x3="3.220098"
                        y3="1.566188"
                        z3="0.5985"/>
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                        id="a48"
                        x3="2.995306"
                        y3="1.161382"
                        z3="-1.119877"/>
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                        id="a49"
                        x3="-1.404612"
                        y3="0.021382"
                        z3="-3.325184"/>
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                        id="a50"
                        x3="3.534893"
                        y3="-1.801215"
                        z3="-1.665989"/>
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                        id="a51"
                        x3="5.426359"
                        y3="0.258154"
                        z3="1.714749"/>
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                        id="a52"
                        x3="-1.55268"
                        y3="-4.637017"
                        z3="-0.856295"/>
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                        id="a53"
                        x3="-3.310749"
                        y3="-4.534618"
                        z3="-0.410731"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.059759"
                        y3="-4.220655"
                        z3="0.838573"/>
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                        id="a55"
                        x3="5.782735"
                        y3="-3.134224"
                        z3="-0.697464"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,24,14,15,20,22,11,17,25,13,23,9,21,12,10,7,19,6,8,2,4,1,3,5/CRV:7.3,10.3,12.3,14.3,18.3,22.1/rA:55OOOO1OCCCCCCCCCCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s8;s2s7;s6;s7;s9s10;s11;s12s14;s6;s8;s9;s3s4s12;s17;s20;s21;s5s21;s3;s5s22;s7;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s1;s20;s20;s2;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
